Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_water.com Output=Isavuconazole_GALJUC_2113413_APF_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-65572.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= 65574. 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=water) ---------------------------------------------------------------------- 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=1,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01063 SCF Done: E(RAPF) = -1794.20980405 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01664 -24.77167 -24.76142 -19.19647 -14.46522 Alpha occ. eigenvalues -- -14.39745 -14.39437 -14.38028 -14.36660 -10.30828 Alpha occ. eigenvalues -- -10.30420 -10.30105 -10.29942 -10.27904 -10.27027 Alpha occ. eigenvalues -- -10.26635 -10.26589 -10.26240 -10.25935 -10.25837 Alpha occ. eigenvalues -- -10.25282 -10.24622 -10.24596 -10.24365 -10.24322 Alpha occ. eigenvalues -- -10.23635 -10.23536 -10.23377 -10.23309 -10.23000 Alpha occ. eigenvalues -- -10.20767 -8.03304 -5.97950 -5.97580 -5.97314 Alpha occ. eigenvalues -- -1.25547 -1.25081 -1.10886 -1.06384 -1.00783 Alpha occ. eigenvalues -- -0.93567 -0.93082 -0.90184 -0.89931 -0.86685 Alpha occ. eigenvalues -- -0.84668 -0.83386 -0.82071 -0.79659 -0.78596 Alpha occ. eigenvalues -- -0.77562 -0.75951 -0.75045 -0.69267 -0.67876 Alpha occ. eigenvalues -- -0.66209 -0.64967 -0.64463 -0.64327 -0.62217 Alpha occ. eigenvalues -- -0.61109 -0.60806 -0.57784 -0.57599 -0.55859 Alpha occ. eigenvalues -- -0.55326 -0.55100 -0.53670 -0.52985 -0.51494 Alpha occ. eigenvalues -- -0.50518 -0.49383 -0.49181 -0.48459 -0.47907 Alpha occ. eigenvalues -- -0.47521 -0.47195 -0.46146 -0.45635 -0.45425 Alpha occ. eigenvalues -- -0.44801 -0.44550 -0.44384 -0.43724 -0.43593 Alpha occ. eigenvalues -- -0.42861 -0.42034 -0.41662 -0.41058 -0.39545 Alpha occ. eigenvalues -- -0.39432 -0.39025 -0.38971 -0.38157 -0.37776 Alpha occ. eigenvalues -- -0.37333 -0.36914 -0.36589 -0.35683 -0.35197 Alpha occ. eigenvalues -- -0.34806 -0.34513 -0.31359 -0.31303 -0.30240 Alpha occ. eigenvalues -- -0.29768 -0.29614 -0.29426 -0.28323 -0.27688 Alpha occ. eigenvalues -- -0.27111 -0.25319 -0.24325 Alpha virt. eigenvalues -- -0.06782 -0.03616 -0.02329 -0.01794 -0.00342 Alpha virt. eigenvalues -- 0.00750 0.01241 0.02974 0.03142 0.05260 Alpha virt. eigenvalues -- 0.08172 0.08920 0.09980 0.10381 0.10804 Alpha virt. eigenvalues -- 0.12142 0.12757 0.13564 0.13697 0.14388 Alpha virt. eigenvalues -- 0.15195 0.15317 0.15630 0.16134 0.17090 Alpha virt. eigenvalues -- 0.17197 0.17390 0.17755 0.18149 0.18373 Alpha virt. eigenvalues -- 0.18721 0.19638 0.19911 0.20642 0.21457 Alpha virt. eigenvalues -- 0.22449 0.22831 0.23220 0.23724 0.24772 Alpha virt. eigenvalues -- 0.25038 0.25822 0.26572 0.26895 0.27926 Alpha virt. eigenvalues -- 0.28722 0.30099 0.30273 0.30917 0.31695 Alpha virt. eigenvalues -- 0.32743 0.33207 0.34040 0.34935 0.36529 Alpha virt. eigenvalues -- 0.37272 0.38884 0.39233 0.39908 0.40408 Alpha virt. eigenvalues -- 0.43254 0.43691 0.44741 0.46888 0.47949 Alpha virt. eigenvalues -- 0.48896 0.49480 0.50219 0.50743 0.51425 Alpha virt. eigenvalues -- 0.51851 0.52956 0.53317 0.53509 0.54076 Alpha virt. eigenvalues -- 0.54109 0.54881 0.55283 0.55861 0.56370 Alpha virt. eigenvalues -- 0.56796 0.57335 0.57660 0.58296 0.58451 Alpha virt. eigenvalues -- 0.58767 0.58933 0.59276 0.59904 0.59985 Alpha virt. eigenvalues -- 0.60203 0.60931 0.61256 0.62045 0.62475 Alpha virt. eigenvalues -- 0.63566 0.63865 0.64994 0.65499 0.65687 Alpha virt. eigenvalues -- 0.65884 0.66297 0.66755 0.67712 0.68659 Alpha virt. eigenvalues -- 0.70025 0.70303 0.70917 0.71918 0.72538 Alpha virt. eigenvalues -- 0.72695 0.73968 0.74420 0.75337 0.76728 Alpha virt. eigenvalues -- 0.77115 0.77738 0.78248 0.78641 0.78924 Alpha virt. eigenvalues -- 0.79525 0.79837 0.79958 0.80562 0.81591 Alpha virt. eigenvalues -- 0.82149 0.82356 0.82632 0.83073 0.84085 Alpha virt. eigenvalues -- 0.84175 0.84543 0.85071 0.85709 0.86442 Alpha virt. eigenvalues -- 0.86982 0.87251 0.88004 0.88307 0.88641 Alpha virt. eigenvalues -- 0.89250 0.89555 0.90368 0.90905 0.91896 Alpha virt. eigenvalues -- 0.92566 0.92722 0.93863 0.94264 0.94703 Alpha virt. eigenvalues -- 0.95585 0.96499 0.96706 0.97963 0.98728 Alpha virt. eigenvalues -- 1.00045 1.00725 1.01900 1.02144 1.02361 Alpha virt. eigenvalues -- 1.03444 1.05069 1.07031 1.08484 1.09985 Alpha virt. eigenvalues -- 1.10712 1.10904 1.11444 1.11941 1.13084 Alpha virt. eigenvalues -- 1.13860 1.14882 1.16551 1.17136 1.17960 Alpha virt. eigenvalues -- 1.18800 1.19863 1.20447 1.20964 1.22032 Alpha virt. eigenvalues -- 1.22673 1.23556 1.24830 1.26750 1.27437 Alpha virt. eigenvalues -- 1.28237 1.28983 1.29218 1.30790 1.31029 Alpha virt. eigenvalues -- 1.33070 1.33135 1.34607 1.34974 1.35819 Alpha virt. eigenvalues -- 1.36479 1.36761 1.37044 1.37589 1.37834 Alpha virt. eigenvalues -- 1.38475 1.39247 1.40338 1.40901 1.42161 Alpha virt. eigenvalues -- 1.43058 1.43154 1.44204 1.45728 1.46991 Alpha virt. eigenvalues -- 1.47229 1.48514 1.49412 1.50029 1.50230 Alpha virt. eigenvalues -- 1.51086 1.51843 1.52250 1.53834 1.54069 Alpha virt. eigenvalues -- 1.55271 1.57110 1.59399 1.60758 1.62637 Alpha virt. eigenvalues -- 1.63735 1.66322 1.67012 1.68175 1.69376 Alpha virt. eigenvalues -- 1.70188 1.73655 1.74843 1.75050 1.76012 Alpha virt. eigenvalues -- 1.76915 1.77241 1.78068 1.79023 1.79769 Alpha virt. eigenvalues -- 1.80137 1.80426 1.81689 1.81959 1.83040 Alpha virt. eigenvalues -- 1.83223 1.84162 1.85256 1.86126 1.86797 Alpha virt. eigenvalues -- 1.87391 1.88515 1.88782 1.89734 1.90737 Alpha virt. eigenvalues -- 1.91736 1.92122 1.92615 1.93214 1.93550 Alpha virt. eigenvalues -- 1.94239 1.94306 1.94825 1.95397 1.96267 Alpha virt. eigenvalues -- 1.96437 1.96938 1.97359 1.98243 1.98674 Alpha virt. eigenvalues -- 2.00539 2.00937 2.02346 2.03224 2.04816 Alpha virt. eigenvalues -- 2.05303 2.06367 2.06721 2.07263 2.08003 Alpha virt. eigenvalues -- 2.09502 2.10062 2.10518 2.11413 2.11579 Alpha virt. eigenvalues -- 2.12008 2.13602 2.14457 2.15486 2.15819 Alpha virt. eigenvalues -- 2.16788 2.18182 2.20931 2.22374 2.22737 Alpha virt. eigenvalues -- 2.23313 2.24292 2.25078 2.26666 2.26741 Alpha virt. eigenvalues -- 2.27597 2.28188 2.28864 2.29479 2.30198 Alpha virt. eigenvalues -- 2.30759 2.31929 2.32431 2.32946 2.33631 Alpha virt. eigenvalues -- 2.34886 2.35201 2.36190 2.36580 2.37368 Alpha virt. eigenvalues -- 2.39380 2.39688 2.40349 2.40445 2.41222 Alpha virt. eigenvalues -- 2.41604 2.43318 2.44472 2.44906 2.45944 Alpha virt. eigenvalues -- 2.47699 2.48834 2.49224 2.49903 2.50334 Alpha virt. eigenvalues -- 2.50913 2.51585 2.52194 2.53434 2.54197 Alpha virt. eigenvalues -- 2.55857 2.56949 2.57526 2.57916 2.58838 Alpha virt. eigenvalues -- 2.59171 2.60022 2.61457 2.62380 2.62954 Alpha virt. eigenvalues -- 2.63495 2.64606 2.65345 2.65681 2.65972 Alpha virt. eigenvalues -- 2.66441 2.68976 2.69165 2.70375 2.70686 Alpha virt. eigenvalues -- 2.72029 2.73422 2.74830 2.75688 2.75948 Alpha virt. eigenvalues -- 2.77767 2.78364 2.80124 2.81676 2.82389 Alpha virt. eigenvalues -- 2.83301 2.83485 2.84979 2.86927 2.88517 Alpha virt. eigenvalues -- 2.89786 2.91251 2.91934 2.93409 2.94723 Alpha virt. eigenvalues -- 2.96348 2.97494 3.02430 3.04283 3.05687 Alpha virt. eigenvalues -- 3.06318 3.07263 3.08508 3.09213 3.13351 Alpha virt. eigenvalues -- 3.14727 3.17861 3.18240 3.19830 3.21781 Alpha virt. eigenvalues -- 3.23829 3.25824 3.26834 3.30053 3.33849 Alpha virt. eigenvalues -- 3.36572 3.37104 3.39120 3.40220 3.46547 Alpha virt. eigenvalues -- 3.47860 3.48525 3.49057 3.50119 3.52056 Alpha virt. eigenvalues -- 3.53273 3.57500 3.59092 3.77819 3.79739 Alpha virt. eigenvalues -- 3.84263 3.96713 4.03985 4.06340 4.06671 Alpha virt. eigenvalues -- 4.10465 4.11834 4.13852 4.15784 4.16177 Alpha virt. eigenvalues -- 4.19172 4.23377 4.25518 4.27736 4.31745 Alpha virt. eigenvalues -- 4.34220 4.38652 4.41335 4.43342 4.44831 Alpha virt. eigenvalues -- 4.46114 4.48191 4.53983 4.64435 4.65117 Alpha virt. eigenvalues -- 4.69109 4.76564 4.87430 4.91698 5.32295 Alpha virt. eigenvalues -- 5.76497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.279898 -0.000065 0.000000 -0.000414 -0.000012 -0.000003 2 F -0.000065 9.099124 0.000000 0.000018 -0.000025 -0.000001 3 F 0.000000 0.000000 9.090885 0.000000 -0.000000 -0.000000 4 O -0.000414 0.000018 0.000000 8.237013 -0.002624 0.002994 5 N -0.000012 -0.000025 -0.000000 -0.002624 6.727819 0.289188 6 N -0.000003 -0.000001 -0.000000 0.002994 0.289188 6.797296 7 N -0.000000 -0.000000 0.000000 -0.000062 -0.076210 -0.068245 8 N -0.081190 -0.000000 0.000000 -0.015534 -0.000028 -0.000033 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000336 -0.117880 0.468537 11 C 0.000000 0.000004 -0.000001 0.000821 0.380306 -0.106571 12 C 0.001333 -0.006616 0.000000 -0.059975 0.239019 -0.054534 13 C 0.001427 0.001777 -0.000032 0.230223 -0.051782 -0.002369 14 C -0.058176 -0.007305 0.000000 -0.048131 0.003983 -0.000012 15 C 0.000651 -0.000108 -0.000000 -0.005999 -0.000093 0.000000 16 C 0.309759 0.000263 -0.000000 -0.010325 0.000047 -0.000047 17 C 0.314405 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.084315 0.000000 0.000000 0.000492 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003268 0.000000 0.000000 0.000083 -0.000000 -0.000004 21 C 0.000242 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000056 -0.000000 -0.000000 -0.000106 0.000000 0.000003 26 C -0.000217 -0.060834 0.003602 -0.050949 -0.003839 0.000048 27 C 0.000003 0.002907 -0.038343 -0.008819 0.000854 0.000018 28 C 0.000000 -0.000060 0.286506 0.000760 -0.000011 0.000001 29 C 0.000000 0.002964 -0.043376 -0.000007 0.000011 0.000000 30 C -0.000001 -0.042647 0.003358 -0.000061 -0.000005 0.000000 31 C -0.000025 0.280317 0.000108 0.003010 -0.000938 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005400 -0.047816 33 H -0.000000 -0.000079 -0.000000 0.000028 -0.041529 0.003082 34 H 0.000993 0.000002 0.000000 0.284438 -0.000763 0.003051 35 H -0.002005 0.015895 -0.000000 0.003451 0.000000 -0.000002 36 H -0.027943 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000055 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000042 -0.000000 0.000000 0.000109 0.000000 -0.000004 41 H 0.000000 -0.000015 -0.000757 0.015823 -0.000030 0.000005 42 H -0.000000 -0.000018 -0.000950 0.000000 0.000000 -0.000000 43 H 0.000000 0.000042 -0.000018 0.000000 0.000000 0.000000 44 H 0.000118 0.014577 -0.000000 0.003257 -0.032190 0.002854 45 H -0.001007 0.000122 -0.000000 -0.002019 -0.034578 0.005231 46 H 0.000113 -0.000005 0.000000 0.011877 -0.000002 -0.000000 47 H 0.002561 -0.000002 0.000000 0.000161 0.000001 -0.000000 48 H -0.000238 0.000055 -0.000000 0.000042 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081190 -0.000000 -0.000000 0.000000 0.001333 2 F -0.000000 -0.000000 0.000000 0.000000 0.000004 -0.006616 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000062 -0.015534 0.000000 0.000336 0.000821 -0.059975 5 N -0.076210 -0.000028 -0.000000 -0.117880 0.380306 0.239019 6 N -0.068245 -0.000033 -0.000000 0.468537 -0.106571 -0.054534 7 N 6.771443 0.000000 0.000000 0.452982 0.506492 0.005895 8 N 0.000000 6.966274 -0.000000 0.000001 -0.000003 -0.005385 9 N 0.000000 -0.000000 6.745307 -0.000000 -0.000000 0.000000 10 C 0.452982 0.000001 -0.000000 4.722741 -0.127360 0.008841 11 C 0.506492 -0.000003 -0.000000 -0.127360 4.709790 -0.037699 12 C 0.005895 -0.005385 0.000000 0.008841 -0.037699 5.090521 13 C 0.000007 -0.002951 0.000000 0.000245 -0.003970 0.333148 14 C 0.000000 -0.061371 0.000000 0.000006 0.000116 -0.070469 15 C 0.000000 -0.004900 -0.000000 -0.000000 -0.000000 0.005180 16 C -0.000000 0.402661 0.000000 0.000001 -0.000010 -0.008168 17 C 0.000000 -0.102825 -0.000000 0.000000 0.000000 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-0.000033 35 H 0.000003 0.000761 0.000184 0.004760 -0.003126 -0.003413 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000073 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000047 0.000003 -0.000010 42 H -0.004846 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.509973 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.517122 -0.019714 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019714 0.513129 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.542733 -0.026480 -0.025353 47 H -0.000000 -0.000001 -0.000003 -0.026480 0.545313 -0.025618 48 H -0.000001 -0.000006 -0.000003 -0.025353 -0.025618 0.542606 Mulliken charges: 1 1 S 0.340778 2 F -0.300284 3 F -0.300983 4 O -0.589871 5 N -0.284091 6 N -0.292652 7 N -0.521175 8 N -0.527288 9 N -0.539225 10 C 0.181886 11 C 0.273691 12 C -0.117549 13 C 0.239897 14 C -0.168577 15 C -0.378636 16 C 0.058583 17 C -0.394778 18 C 0.266412 19 C 0.283869 20 C 0.061573 21 C -0.156005 22 C -0.116283 23 C 0.039537 24 C -0.112829 25 C -0.146031 26 C -0.043923 27 C -0.188735 28 C 0.355982 29 C -0.188642 30 C -0.181767 31 C 0.331387 32 H 0.162876 33 H 0.189138 34 H 0.351209 35 H 0.171164 36 H 0.209258 37 H 0.164031 38 H 0.175270 39 H 0.174302 40 H 0.168970 41 H 0.176521 42 H 0.172282 43 H 0.175562 44 H 0.183777 45 H 0.183702 46 H 0.153618 47 H 0.151567 48 H 0.152485 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340778 2 F -0.300284 3 F -0.300983 4 O -0.238662 5 N -0.284091 6 N -0.292652 7 N -0.521175 8 N -0.527288 9 N -0.539225 10 C 0.344761 11 C 0.462829 12 C 0.249930 13 C 0.239897 14 C 0.002587 15 C 0.079033 16 C 0.058583 17 C -0.185521 18 C 0.266412 19 C 0.283869 20 C 0.061573 21 C 0.008027 22 C 0.058987 23 C 0.039537 24 C 0.061473 25 C 0.022938 26 C -0.043923 27 C -0.012215 28 C 0.355982 29 C -0.016360 30 C -0.006205 31 C 0.331387 Electronic spatial extent (au): = 99931.7277 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.1292 Y= 0.9708 Z= -3.3046 Tot= 11.6500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.5209 YY= -188.2175 ZZ= -231.3278 XY= -91.0672 XZ= -84.7931 YZ= -7.2016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5012 YY= 17.8046 ZZ= -25.3057 XY= -91.0672 XZ= -84.7931 YZ= -7.2016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.1497 YYY= -4964.4456 ZZZ= -3864.9061 XYY= -947.3193 XXY= -1657.3769 XXZ= -1196.3466 XZZ= -949.0566 YZZ= -1539.6322 YYZ= -1188.9516 XYZ= -529.8390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4046.6058 YYYY= -91347.9171 ZZZZ= -58281.8255 XXXY= -2152.9998 XXXZ= -2769.7322 YYYX= -11107.1423 YYYZ= -26840.7244 ZZZX= -11898.9971 ZZZY= -23611.0761 XXYY= -15933.4944 XXZZ= -10726.4963 YYZZ= -21399.0771 XXYZ= -8351.9687 YYXZ= -4736.5603 ZZXY= -5116.4351 N-N= 3.119521604711D+03 E-N=-1.043898727240D+04 KE= 1.781270119204D+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 0.001071888 -0.000639853 0.000630071 2 9 0.001618967 -0.000516859 -0.000759410 3 9 0.003063473 -0.000929654 -0.001623137 4 8 0.003594787 0.000159088 0.000840006 5 7 0.001238651 0.002008476 -0.002086469 6 7 0.000819288 0.001473397 -0.001362667 7 7 0.002819825 0.000083899 0.001317495 8 7 0.002374999 0.000104636 -0.000657990 9 7 0.001231579 -0.000661931 0.001038355 10 6 0.002882434 0.000116015 0.001961243 11 6 -0.005462087 -0.002770015 -0.000436080 12 6 -0.002931788 -0.000994122 -0.000232319 13 6 -0.002403741 0.000681676 -0.000983293 14 6 -0.000064451 0.000518567 0.000081565 15 6 0.000254756 0.000208553 -0.000154658 16 6 -0.001978921 0.000519106 0.000374575 17 6 -0.000241775 0.000030349 -0.000192044 18 6 -0.000445221 0.000321967 -0.000113629 19 6 -0.001885578 0.001088194 -0.001769448 20 6 -0.000488813 0.000061723 -0.000369752 21 6 -0.000860811 0.000582984 0.001008230 22 6 -0.000220465 -0.000056768 0.001612783 23 6 -0.000180995 0.000095903 -0.000075619 24 6 0.001728923 -0.000624400 -0.000880978 25 6 0.000615109 -0.000112383 -0.000339464 26 6 -0.000159217 0.000245873 0.000542854 27 6 0.000621726 0.000202023 -0.000393835 28 6 -0.003639554 0.001032274 0.002116097 29 6 0.000522955 -0.000119988 -0.000376185 30 6 -0.000187462 0.000044285 0.000023066 31 6 -0.001282706 0.000430825 0.000612701 32 1 0.000399255 0.000025739 0.000280511 33 1 -0.000335865 -0.000101302 0.000392252 34 1 -0.001750624 -0.001655812 0.000678112 35 1 0.000404121 -0.000396712 0.000188717 36 1 -0.000422715 0.000191495 0.000089343 37 1 0.000233945 -0.000380767 0.000170486 38 1 -0.000591326 0.000252294 -0.000146330 39 1 -0.000139469 0.000032245 -0.000500391 40 1 0.000383828 -0.000323989 0.000074417 41 1 -0.000011085 -0.000258723 -0.000471444 42 1 -0.000391298 0.000167153 -0.000074144 43 1 0.000233848 -0.000013835 -0.000222484 44 1 0.000543111 -0.000235541 0.000549547 45 1 -0.000499903 0.000227270 -0.000395419 46 1 -0.000026125 -0.000449347 0.000067853 47 1 0.000207149 0.000385314 0.000027639 48 1 -0.000262619 -0.000049324 -0.000060732 ------------------------------------------------------------------- Cartesian Forces: Max 0.005462087 RMS 0.001142932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004826136 RMS 0.000738417 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00313 0.00438 0.00715 Eigenvalues --- 0.01137 0.01168 0.01249 0.01435 0.01690 Eigenvalues --- 0.01690 0.01695 0.01697 0.01705 0.01791 Eigenvalues --- 0.01992 0.02067 0.02069 0.02131 0.02139 Eigenvalues --- 0.02156 0.02173 0.02174 0.02174 0.02198 Eigenvalues --- 0.02204 0.02209 0.02210 0.02229 0.02233 Eigenvalues --- 0.02245 0.02256 0.02261 0.02262 0.02346 Eigenvalues --- 0.02456 0.02511 0.02544 0.04006 0.04210 Eigenvalues --- 0.04667 0.05035 0.05391 0.05572 0.05627 Eigenvalues --- 0.05826 0.05959 0.07242 0.09592 0.12886 Eigenvalues --- 0.15993 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16248 Eigenvalues --- 0.16659 0.17327 0.17829 0.22000 0.22025 Eigenvalues --- 0.22381 0.22965 0.23133 0.23500 0.23681 Eigenvalues --- 0.23975 0.24000 0.24602 0.24976 0.24995 Eigenvalues --- 0.24995 0.24996 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26256 0.27249 0.29035 Eigenvalues --- 0.29909 0.30741 0.31975 0.33274 0.34331 Eigenvalues --- 0.34424 0.34494 0.34573 0.34573 0.34601 Eigenvalues --- 0.35334 0.35412 0.35416 0.35449 0.35485 Eigenvalues --- 0.35496 0.35660 0.35786 0.35825 0.35834 Eigenvalues --- 0.35955 0.39318 0.40964 0.41618 0.42324 Eigenvalues --- 0.42766 0.43083 0.45344 0.45373 0.45667 Eigenvalues --- 0.46624 0.46633 0.46882 0.46939 0.47438 Eigenvalues --- 0.47685 0.48006 0.48087 0.48830 0.51868 Eigenvalues --- 0.52544 0.53617 0.54215 0.57200 0.58363 Eigenvalues --- 0.61690 0.63538 1.26196 RFO step: Lambda=-8.47724734D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05601838 RMS(Int)= 0.00064371 Iteration 2 RMS(Cart)= 0.00110728 RMS(Int)= 0.00000927 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28993 -0.00057 0.00000 -0.00185 -0.00184 3.28809 R2 3.24315 -0.00092 0.00000 -0.00287 -0.00288 3.24028 R3 2.56382 -0.00185 0.00000 -0.00344 -0.00344 2.56038 R4 2.53228 0.00357 0.00000 0.00624 0.00624 2.53852 R5 2.64509 0.00261 0.00000 0.00571 0.00571 2.65080 R6 1.84082 0.00148 0.00000 0.00282 0.00282 1.84364 R7 2.55084 0.00183 0.00000 0.00299 0.00299 2.55382 R8 2.54926 -0.00296 0.00000 -0.00558 -0.00558 2.54368 R9 2.72490 0.00246 0.00000 0.00624 0.00624 2.73114 R10 2.49683 0.00035 0.00000 0.00061 0.00062 2.49744 R11 2.56605 0.00025 0.00000 0.00081 0.00082 2.56687 R12 2.49086 0.00483 0.00000 0.00787 0.00787 2.49873 R13 2.46268 0.00092 0.00000 0.00145 0.00145 2.46413 R14 2.60429 0.00048 0.00000 0.00107 0.00107 2.60535 R15 2.19673 0.00174 0.00000 0.00138 0.00138 2.19811 R16 2.04355 0.00049 0.00000 0.00136 0.00136 2.04491 R17 2.04342 -0.00015 0.00000 -0.00041 -0.00041 2.04301 R18 2.93810 -0.00013 0.00000 -0.00048 -0.00048 2.93762 R19 2.06374 -0.00070 0.00000 -0.00202 -0.00202 2.06173 R20 2.06327 -0.00036 0.00000 -0.00105 -0.00105 2.06223 R21 2.96117 -0.00096 0.00000 -0.00364 -0.00364 2.95753 R22 2.88145 0.00071 0.00000 0.00235 0.00235 2.88380 R23 2.89930 -0.00001 0.00000 -0.00002 -0.00002 2.89927 R24 2.84190 -0.00020 0.00000 -0.00062 -0.00062 2.84128 R25 2.06775 -0.00059 0.00000 -0.00170 -0.00170 2.06604 R26 2.06373 0.00023 0.00000 0.00068 0.00068 2.06441 R27 2.06620 -0.00038 0.00000 -0.00110 -0.00110 2.06510 R28 2.06504 0.00005 0.00000 0.00013 0.00013 2.06518 R29 2.59217 0.00028 0.00000 0.00054 0.00054 2.59271 R30 2.04152 0.00025 0.00000 0.00070 0.00070 2.04223 R31 2.77717 -0.00020 0.00000 -0.00056 -0.00056 2.77661 R32 2.70264 -0.00106 0.00000 -0.00259 -0.00259 2.70005 R33 2.64943 0.00118 0.00000 0.00259 0.00259 2.65203 R34 2.64825 0.00140 0.00000 0.00307 0.00307 2.65132 R35 2.61752 -0.00019 0.00000 -0.00039 -0.00039 2.61712 R36 2.05135 -0.00028 0.00000 -0.00079 -0.00079 2.05056 R37 2.64930 0.00118 0.00000 0.00262 0.00262 2.65193 R38 2.05005 -0.00005 0.00000 -0.00015 -0.00015 2.04990 R39 2.64748 0.00098 0.00000 0.00216 0.00216 2.64964 R40 2.61949 -0.00033 0.00000 -0.00070 -0.00070 2.61879 R41 2.05012 0.00005 0.00000 0.00015 0.00015 2.05027 R42 2.04894 -0.00002 0.00000 -0.00005 -0.00005 2.04889 R43 2.63717 0.00071 0.00000 0.00155 0.00155 2.63872 R44 2.63889 0.00010 0.00000 0.00025 0.00025 2.63914 R45 2.62125 -0.00012 0.00000 -0.00026 -0.00026 2.62099 R46 2.04616 -0.00006 0.00000 -0.00017 -0.00017 2.04600 R47 2.62090 -0.00012 0.00000 -0.00028 -0.00028 2.62062 R48 2.62902 -0.00015 0.00000 -0.00035 -0.00035 2.62867 R49 2.04878 0.00008 0.00000 0.00022 0.00022 2.04900 R50 2.61794 0.00030 0.00000 0.00063 0.00063 2.61857 R51 2.04952 -0.00009 0.00000 -0.00027 -0.00027 2.04925 A1 1.56245 0.00032 0.00000 0.00073 0.00073 1.56318 A2 1.86617 -0.00161 0.00000 -0.01003 -0.01003 1.85614 A3 1.91329 -0.00055 0.00000 -0.00303 -0.00304 1.91025 A4 2.10048 0.00183 0.00000 0.00772 0.00772 2.10820 A5 2.26858 -0.00128 0.00000 -0.00468 -0.00467 2.26390 A6 1.78406 0.00241 0.00000 0.00903 0.00904 1.79310 A7 1.78362 0.00100 0.00000 0.00585 0.00584 1.78947 A8 1.96268 -0.00111 0.00000 -0.00390 -0.00389 1.95879 A9 2.01459 -0.00249 0.00000 -0.01030 -0.01030 2.00428 A10 2.11988 0.00123 0.00000 0.00503 0.00503 2.12491 A11 2.14869 0.00127 0.00000 0.00528 0.00528 2.15397 A12 1.92920 -0.00037 0.00000 -0.00152 -0.00153 1.92767 A13 2.14614 -0.00023 0.00000 -0.00182 -0.00182 2.14432 A14 2.20783 0.00060 0.00000 0.00332 0.00333 2.21115 A15 1.96903 -0.00102 0.00000 -0.00423 -0.00424 1.96479 A16 1.90734 -0.00014 0.00000 -0.00401 -0.00401 1.90333 A17 1.85098 0.00080 0.00000 0.00736 0.00737 1.85835 A18 1.92429 0.00069 0.00000 0.00276 0.00274 1.92704 A19 1.91268 0.00007 0.00000 0.00146 0.00146 1.91414 A20 1.89705 -0.00039 0.00000 -0.00325 -0.00324 1.89380 A21 1.92286 0.00008 0.00000 -0.00324 -0.00329 1.91956 A22 1.92479 -0.00079 0.00000 -0.00839 -0.00844 1.91635 A23 1.86721 0.00055 0.00000 0.00801 0.00803 1.87524 A24 1.91051 -0.00019 0.00000 -0.00426 -0.00430 1.90621 A25 1.91273 -0.00035 0.00000 0.00078 0.00080 1.91352 A26 1.92542 0.00072 0.00000 0.00740 0.00742 1.93284 A27 1.94337 0.00054 0.00000 0.00118 0.00116 1.94453 A28 1.93001 -0.00152 0.00000 -0.01184 -0.01183 1.91818 A29 1.88430 0.00047 0.00000 0.00573 0.00574 1.89004 A30 1.91188 0.00062 0.00000 0.00108 0.00106 1.91294 A31 1.90423 -0.00047 0.00000 0.00061 0.00060 1.90483 A32 1.88889 0.00034 0.00000 0.00351 0.00353 1.89241 A33 1.91977 0.00047 0.00000 0.00383 0.00382 1.92360 A34 1.93030 -0.00047 0.00000 -0.00423 -0.00423 1.92607 A35 1.93003 0.00011 0.00000 0.00109 0.00108 1.93111 A36 1.89840 -0.00009 0.00000 -0.00128 -0.00128 1.89712 A37 1.89357 -0.00002 0.00000 0.00239 0.00237 1.89594 A38 1.89092 -0.00001 0.00000 -0.00179 -0.00179 1.88913 A39 1.98123 0.00042 0.00000 0.00187 0.00186 1.98309 A40 2.13488 0.00113 0.00000 0.00452 0.00450 2.13938 A41 2.16682 -0.00154 0.00000 -0.00613 -0.00616 2.16066 A42 1.92858 -0.00018 0.00000 -0.00105 -0.00105 1.92753 A43 2.10936 -0.00030 0.00000 -0.00185 -0.00185 2.10751 A44 2.24486 0.00048 0.00000 0.00302 0.00302 2.24788 A45 1.98976 0.00055 0.00000 0.00235 0.00235 1.99211 A46 2.08812 -0.00023 0.00000 -0.00096 -0.00096 2.08716 A47 2.20517 -0.00032 0.00000 -0.00134 -0.00134 2.20382 A48 2.11742 -0.00041 0.00000 -0.00168 -0.00168 2.11574 A49 2.09288 -0.00012 0.00000 -0.00055 -0.00055 2.09233 A50 2.07288 0.00053 0.00000 0.00224 0.00223 2.07512 A51 2.10968 -0.00033 0.00000 -0.00131 -0.00131 2.10837 A52 2.09592 0.00050 0.00000 0.00278 0.00278 2.09870 A53 2.07737 -0.00017 0.00000 -0.00140 -0.00140 2.07596 A54 2.09280 -0.00059 0.00000 -0.00248 -0.00247 2.09033 A55 2.10224 -0.00037 0.00000 -0.00293 -0.00293 2.09931 A56 2.08810 0.00097 0.00000 0.00541 0.00541 2.09351 A57 2.09549 -0.00043 0.00000 -0.00182 -0.00182 2.09367 A58 2.09905 -0.00083 0.00000 -0.00339 -0.00339 2.09566 A59 2.08864 0.00126 0.00000 0.00521 0.00521 2.09385 A60 2.09396 -0.00091 0.00000 -0.00395 -0.00395 2.09002 A61 2.08830 0.00098 0.00000 0.00522 0.00522 2.09352 A62 2.10092 -0.00007 0.00000 -0.00128 -0.00128 2.09964 A63 2.10833 0.00004 0.00000 0.00030 0.00030 2.10863 A64 2.07924 0.00049 0.00000 0.00300 0.00300 2.08224 A65 2.09559 -0.00053 0.00000 -0.00331 -0.00331 2.09229 A66 2.09785 0.00087 0.00000 0.00342 0.00342 2.10127 A67 2.14187 -0.00026 0.00000 -0.00110 -0.00110 2.14077 A68 2.04331 -0.00061 0.00000 -0.00228 -0.00228 2.04103 A69 2.09565 0.00003 0.00000 0.00022 0.00021 2.09586 A70 2.08370 0.00038 0.00000 0.00239 0.00238 2.08607 A71 2.10382 -0.00041 0.00000 -0.00256 -0.00257 2.10125 A72 2.07330 -0.00060 0.00000 -0.00238 -0.00238 2.07092 A73 2.07598 0.00013 0.00000 0.00056 0.00056 2.07655 A74 2.13390 0.00047 0.00000 0.00181 0.00182 2.13572 A75 2.06467 -0.00034 0.00000 -0.00168 -0.00168 2.06299 A76 2.09623 0.00060 0.00000 0.00352 0.00352 2.09975 A77 2.12229 -0.00026 0.00000 -0.00184 -0.00184 2.12044 A78 2.08201 0.00008 0.00000 0.00034 0.00034 2.08235 A79 2.12203 -0.00035 0.00000 -0.00212 -0.00212 2.11991 A80 2.07914 0.00027 0.00000 0.00179 0.00179 2.08093 A81 2.08501 -0.00046 0.00000 -0.00187 -0.00187 2.08314 A82 2.05134 0.00008 0.00000 0.00027 0.00027 2.05161 A83 2.14683 0.00038 0.00000 0.00160 0.00160 2.14843 A84 3.13970 0.00012 0.00000 0.00674 0.00674 3.14645 A85 3.14462 -0.00015 0.00000 -0.00833 -0.00833 3.13630 D1 -0.00051 -0.00003 0.00000 -0.00306 -0.00307 -0.00357 D2 3.11788 0.00011 0.00000 0.00904 0.00909 3.12697 D3 0.00734 0.00003 0.00000 0.00201 0.00202 0.00936 D4 -3.10684 -0.00008 0.00000 -0.00264 -0.00263 -3.10947 D5 1.18463 0.00085 0.00000 0.05430 0.05431 1.23894 D6 -0.92626 0.00155 0.00000 0.06718 0.06716 -0.85910 D7 -3.02059 0.00080 0.00000 0.05817 0.05818 -2.96241 D8 0.00424 -0.00001 0.00000 -0.00063 -0.00063 0.00361 D9 3.10604 -0.00004 0.00000 -0.00051 -0.00052 3.10552 D10 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-0.00164 -0.00163 0.01089 D29 3.13718 0.00004 0.00000 0.00124 0.00124 3.13842 D30 0.87210 0.00095 0.00000 0.06380 0.06380 0.93590 D31 2.99152 -0.00011 0.00000 0.04855 0.04855 3.04007 D32 -1.17788 0.00044 0.00000 0.05548 0.05548 -1.12239 D33 3.00990 0.00056 0.00000 0.05764 0.05764 3.06755 D34 -1.15386 -0.00050 0.00000 0.04240 0.04239 -1.11147 D35 0.95993 0.00005 0.00000 0.04933 0.04933 1.00926 D36 -1.18590 0.00054 0.00000 0.05626 0.05626 -1.12964 D37 0.93352 -0.00051 0.00000 0.04101 0.04101 0.97453 D38 3.04731 0.00003 0.00000 0.04794 0.04795 3.09526 D39 -1.03546 -0.00047 0.00000 -0.02123 -0.02121 -1.05667 D40 1.09441 -0.00035 0.00000 -0.02728 -0.02725 1.06716 D41 -3.12537 -0.00052 0.00000 -0.02633 -0.02632 3.13150 D42 3.12948 0.00007 0.00000 -0.00908 -0.00910 3.12038 D43 -1.02384 0.00018 0.00000 -0.01513 -0.01514 -1.03898 D44 1.03957 0.00002 0.00000 -0.01418 -0.01420 1.02536 D45 1.02339 0.00017 0.00000 -0.01199 -0.01199 1.01140 D46 -3.12993 0.00028 0.00000 -0.01804 -0.01803 3.13522 D47 -1.06652 0.00012 0.00000 -0.01709 -0.01710 -1.08362 D48 -0.02646 0.00001 0.00000 0.02600 0.02602 -0.00044 D49 3.13485 -0.00003 0.00000 0.02340 0.02342 -3.12492 D50 2.05804 0.00023 0.00000 0.02721 0.02721 2.08525 D51 -1.06383 0.00019 0.00000 0.02461 0.02461 -1.03923 D52 -2.12039 0.00022 0.00000 0.02711 0.02709 -2.09329 D53 1.04093 0.00018 0.00000 0.02451 0.02449 1.06541 D54 0.99931 -0.00041 0.00000 0.00118 0.00118 1.00050 D55 3.09667 -0.00051 0.00000 -0.00065 -0.00065 3.09601 D56 -1.09185 -0.00076 0.00000 -0.00493 -0.00493 -1.09679 D57 -1.14101 0.00072 0.00000 0.01463 0.01464 -1.12637 D58 0.95634 0.00061 0.00000 0.01280 0.01280 0.96915 D59 3.05101 0.00037 0.00000 0.00852 0.00853 3.05953 D60 3.07737 0.00021 0.00000 0.00939 0.00939 3.08676 D61 -1.10847 0.00011 0.00000 0.00756 0.00755 -1.10091 D62 0.98620 -0.00014 0.00000 0.00328 0.00328 0.98947 D63 2.35453 0.00009 0.00000 0.02693 0.02693 2.38146 D64 -0.81278 0.00028 0.00000 0.04047 0.04046 -0.77232 D65 -1.78041 0.00019 0.00000 0.02125 0.02126 -1.75915 D66 1.33547 0.00037 0.00000 0.03478 0.03478 1.37026 D67 0.29392 0.00018 0.00000 0.02466 0.02466 0.31858 D68 -2.87338 0.00037 0.00000 0.03819 0.03819 -2.83520 D69 -0.01264 -0.00002 0.00000 -0.00072 -0.00072 -0.01336 D70 -3.13596 -0.00007 0.00000 -0.00383 -0.00383 -3.13979 D71 3.09882 0.00008 0.00000 0.00429 0.00430 3.10312 D72 -0.02449 0.00003 0.00000 0.00118 0.00119 -0.02330 D73 2.85707 0.00000 0.00000 0.00122 0.00123 2.85830 D74 -0.28821 0.00004 0.00000 0.00355 0.00355 -0.28466 D75 -0.30373 0.00006 0.00000 0.00452 0.00452 -0.29921 D76 2.83417 0.00010 0.00000 0.00684 0.00684 2.84101 D77 3.12519 0.00006 0.00000 0.00319 0.00319 3.12838 D78 -0.03912 0.00014 0.00000 0.00680 0.00680 -0.03232 D79 -0.01275 0.00002 0.00000 0.00090 0.00089 -0.01186 D80 3.10612 0.00010 0.00000 0.00451 0.00451 3.11063 D81 -3.12825 -0.00007 0.00000 -0.00354 -0.00354 -3.13179 D82 0.00643 -0.00010 0.00000 -0.00491 -0.00491 0.00152 D83 0.00974 -0.00003 0.00000 -0.00128 -0.00128 0.00846 D84 -3.13876 -0.00006 0.00000 -0.00265 -0.00265 -3.14141 D85 0.00640 0.00001 0.00000 0.00054 0.00053 0.00693 D86 3.13742 0.00004 0.00000 0.00154 0.00153 3.13895 D87 -3.11272 -0.00007 0.00000 -0.00309 -0.00309 -3.11580 D88 0.01831 -0.00005 0.00000 -0.00209 -0.00209 0.01622 D89 3.14157 -0.00003 0.00000 -0.00150 -0.00150 3.14006 D90 0.00312 -0.00004 0.00000 -0.00160 -0.00160 0.00152 D91 0.01045 -0.00005 0.00000 -0.00245 -0.00245 0.00801 D92 -3.12799 -0.00005 0.00000 -0.00254 -0.00255 -3.13054 D93 3.13867 0.00002 0.00000 0.00112 0.00112 3.13978 D94 -0.00060 0.00006 0.00000 0.00282 0.00282 0.00222 D95 -0.00608 0.00003 0.00000 0.00122 0.00122 -0.00486 D96 3.13784 0.00007 0.00000 0.00292 0.00292 3.14076 D97 -0.00044 0.00001 0.00000 0.00023 0.00023 -0.00021 D98 -3.13505 0.00003 0.00000 0.00159 0.00158 -3.13347 D99 3.13881 -0.00003 0.00000 -0.00147 -0.00147 3.13734 D100 0.00419 -0.00000 0.00000 -0.00012 -0.00012 0.00408 D101 -3.12465 -0.00004 0.00000 -0.00231 -0.00231 -3.12696 D102 0.00978 0.00013 0.00000 0.00504 0.00504 0.01482 D103 -0.00169 -0.00000 0.00000 0.00016 0.00016 -0.00153 D104 3.13274 0.00016 0.00000 0.00750 0.00751 3.14025 D105 -0.01481 0.00009 0.00000 0.00419 0.00419 -0.01062 D106 3.12358 0.00005 0.00000 0.00226 0.00226 3.12585 D107 -3.13726 0.00004 0.00000 0.00161 0.00161 -3.13565 D108 0.00113 -0.00000 0.00000 -0.00032 -0.00032 0.00081 D109 -3.14030 -0.00002 0.00000 -0.00105 -0.00105 -3.14135 D110 0.00112 0.00000 0.00000 0.00005 0.00004 0.00116 D111 0.00855 -0.00020 0.00000 -0.00850 -0.00849 0.00005 D112 -3.13322 -0.00017 0.00000 -0.00740 -0.00740 -3.14061 D113 3.14153 0.00003 0.00000 0.00101 0.00101 -3.14065 D114 -0.00172 0.00004 0.00000 0.00185 0.00185 0.00013 D115 0.00011 -0.00000 0.00000 -0.00009 -0.00009 0.00002 D116 3.14004 0.00002 0.00000 0.00075 0.00075 3.14080 D117 -0.00069 -0.00000 0.00000 -0.00007 -0.00007 -0.00075 D118 -3.14108 -0.00002 0.00000 -0.00066 -0.00066 3.14145 D119 -3.14060 -0.00002 0.00000 -0.00093 -0.00093 -3.14152 D120 0.00220 -0.00004 0.00000 -0.00152 -0.00152 0.00068 D121 3.13851 -0.00004 0.00000 -0.00162 -0.00162 3.13689 D122 0.00006 0.00000 0.00000 0.00028 0.00028 0.00033 D123 -0.00426 -0.00002 0.00000 -0.00104 -0.00104 -0.00530 D124 3.14047 0.00002 0.00000 0.00086 0.00086 3.14133 Item Value Threshold Converged? Maximum Force 0.004826 0.000002 NO RMS Force 0.000738 0.000001 NO Maximum Displacement 0.222992 0.000006 NO RMS Displacement 0.056039 0.000004 NO Predicted change in Energy=-4.459004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988173 7.929292 6.678331 2 9 0 -1.972561 10.867075 2.809701 3 9 0 2.380880 9.339647 -0.039790 4 8 0 1.047411 8.390667 4.475807 5 7 0 1.100264 11.170212 5.111959 6 7 0 2.094165 10.895463 5.985472 7 7 0 2.713903 12.558007 4.588474 8 7 0 -0.497210 7.380915 6.476949 9 7 0 3.811779 4.296157 11.964594 10 6 0 3.036566 11.752582 5.633575 11 6 0 1.489257 12.160506 4.287416 12 6 0 -0.127892 10.408487 5.125176 13 6 0 -0.076091 9.176306 4.178821 14 6 0 -1.379118 8.329406 4.363975 15 6 0 -1.394226 7.113103 3.428967 16 6 0 -1.492555 7.870030 5.791117 17 6 0 -2.194422 7.246782 8.036372 18 6 0 -0.869342 7.027214 7.756482 19 6 0 3.013831 4.759649 11.256451 20 6 0 0.128527 6.453592 8.669776 21 6 0 -0.101103 6.392896 10.052923 22 6 0 0.838907 5.836209 10.904094 23 6 0 2.040377 5.333150 10.381829 24 6 0 2.285833 5.397160 9.002834 25 6 0 1.336106 5.952839 8.160404 26 6 0 0.062849 9.645348 2.733311 27 6 0 1.173072 9.272148 1.973103 28 6 0 1.301443 9.716373 0.665487 29 6 0 0.357351 10.534376 0.063238 30 6 0 -0.753463 10.915596 0.808714 31 6 0 -0.879597 10.469600 2.114588 32 1 0 3.984909 11.800896 6.152513 33 1 0 0.855740 12.555717 3.505573 34 1 0 0.866223 7.966140 5.335321 35 1 0 -2.237827 8.966842 4.136809 36 1 0 -2.740138 7.028287 8.943216 37 1 0 -1.014845 6.799727 10.473668 38 1 0 0.653757 5.795858 11.972177 39 1 0 3.215157 5.008841 8.599482 40 1 0 1.520476 5.996550 7.092866 41 1 0 1.930350 8.634827 2.411940 42 1 0 0.491721 10.862720 -0.961362 43 1 0 -1.523834 11.553993 0.390459 44 1 0 -0.956309 11.063689 4.851759 45 1 0 -0.274557 10.075593 6.154046 46 1 0 -0.512506 6.492103 3.603175 47 1 0 -2.288099 6.509540 3.604812 48 1 0 -1.396347 7.430903 2.383354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.962695 0.000000 3 F 8.714872 5.422645 0.000000 4 O 4.620598 4.246026 4.803052 0.000000 5 N 5.447239 3.851563 5.615288 2.851903 0.000000 6 N 5.925233 5.159902 6.229490 3.106249 1.351426 7 N 7.635849 5.290201 5.647085 4.489611 2.191766 8 N 2.558549 5.270548 7.388363 2.722136 4.332886 9 N 9.347919 12.666792 13.099217 8.971549 10.077875 10 C 7.211556 5.818052 6.199939 4.074264 2.088181 11 C 6.608103 3.980048 5.241846 3.800316 1.346056 12 C 4.091443 2.995752 5.840653 2.423760 1.445257 13 C 4.035198 2.886137 4.884676 1.402742 2.496041 14 C 2.846997 3.034420 5.878037 2.429878 3.844086 15 C 3.710148 3.848411 5.589383 2.947819 5.051245 16 C 1.739981 4.254589 7.152814 2.907325 4.251491 17 C 1.714682 6.361904 9.515139 4.949302 5.899191 18 C 2.542754 6.358637 8.757462 4.036804 5.295025 19 C 8.187177 11.554754 12.205821 7.939033 9.083603 20 C 3.982130 7.631112 9.447695 4.710200 5.987391 21 C 4.699314 8.716931 10.803075 6.034434 6.977045 22 C 6.073270 9.936456 11.593979 6.920376 7.878371 23 C 6.763295 10.201231 11.170412 6.724247 7.920015 24 C 6.295247 9.295632 9.865155 5.566754 7.062054 25 C 4.980191 7.982921 8.933376 4.427484 6.047283 26 C 5.274161 2.375152 3.627231 2.362176 3.009884 27 C 6.423271 3.624734 2.348423 2.656375 3.668837 28 C 7.599261 4.079322 1.343325 4.042347 4.682439 29 C 7.857382 3.616937 2.352161 4.954031 5.142547 30 C 6.954449 2.343609 3.609388 4.802706 4.692446 31 C 5.632674 1.354894 4.068028 3.689266 3.659910 32 H 7.993102 6.894770 6.853850 4.803113 3.130765 33 H 6.800432 3.366755 5.023819 4.280856 2.135390 34 H 4.081839 4.780468 5.750872 0.975612 3.220364 35 H 2.845851 2.332909 6.238222 3.352564 4.116869 36 H 2.450109 7.276364 10.595358 6.013265 6.825157 37 H 4.424310 8.729085 11.336443 6.538986 7.233447 38 H 6.770524 10.796562 12.642339 7.942516 8.726147 39 H 7.120474 9.734109 9.699944 5.756784 7.389051 40 H 4.922931 7.366737 7.924100 3.578350 5.555839 41 H 6.549179 4.513741 2.590507 2.258039 3.795698 42 H 8.892669 4.504844 2.595759 5.998552 6.111472 43 H 7.404059 2.554593 4.509460 5.771308 5.415325 44 H 4.158039 2.289415 6.167366 3.361738 2.075704 45 H 3.499314 3.833315 6.779127 2.720856 2.043103 46 H 4.201312 4.679929 5.454483 2.607561 5.173216 47 H 3.457213 4.440707 6.564449 3.927200 5.956036 48 H 4.607508 3.510139 4.876718 3.357299 5.259352 6 7 8 9 10 6 N 0.000000 7 N 2.258258 0.000000 8 N 4.394181 6.378077 0.000000 9 N 9.069231 11.129719 7.628720 0.000000 10 C 1.321591 1.358329 5.684217 9.812290 0.000000 11 C 2.202190 1.322272 5.620017 11.233039 2.091103 12 C 2.432035 3.603371 3.336147 9.982947 3.475464 13 C 3.305979 4.403156 2.946551 9.977457 4.294431 14 C 4.612765 5.889337 2.478317 10.048976 5.729597 15 C 5.745506 6.918682 3.188503 10.387232 6.783581 16 C 4.696337 6.412314 1.303960 8.889339 5.967576 17 C 5.992583 8.011789 2.308750 7.759612 7.310191 18 C 5.184805 7.312017 1.378693 6.861471 6.487831 19 C 8.141082 10.264807 6.483987 1.163191 8.973202 20 C 5.549725 7.784926 2.461699 5.392282 6.764207 21 C 6.452632 8.705920 3.731042 4.833368 7.622455 22 C 7.166908 9.411972 4.875545 3.512035 8.222623 23 C 7.090146 9.285212 5.087315 2.591981 8.046577 24 C 6.274755 8.423036 4.249789 3.508952 7.232350 25 C 5.452937 7.634478 2.869577 4.831709 6.550836 26 C 4.033061 4.353538 4.410912 11.308621 4.657784 27 C 4.425231 4.473387 5.162483 11.469663 4.798356 28 C 5.506442 5.045766 6.516334 12.780859 5.642579 29 C 6.182213 5.488732 7.197935 13.874102 6.300069 30 C 5.908318 5.385789 6.684948 13.751803 6.192265 31 C 4.899834 4.836817 5.358768 12.535671 5.419008 32 H 2.103003 2.152879 6.303243 9.493754 1.082121 33 H 3.231105 2.150686 6.118670 12.186613 3.151098 34 H 3.242140 5.005691 1.872098 8.129719 4.374526 35 H 5.089527 6.133522 3.319814 10.940167 6.149786 36 H 6.861034 8.904389 3.352245 7.714977 8.163515 37 H 6.825314 9.038632 4.071792 5.637998 8.023166 38 H 7.995085 10.222031 5.833923 3.496036 9.018770 39 H 6.537736 8.563255 4.890148 3.491111 7.369296 40 H 5.055175 7.123830 2.523266 5.645808 6.128618 41 H 4.231719 4.554404 4.897922 10.659129 4.617688 42 H 7.129333 6.213917 8.272207 14.873562 7.124695 43 H 6.695353 6.048950 7.450765 14.666478 6.951759 44 H 3.258681 3.971494 4.051524 10.914513 4.126604 45 H 2.512260 4.188590 2.723074 9.157647 3.747895 46 H 5.644436 6.940873 3.008122 9.666176 6.662662 47 H 6.641393 7.910219 3.495103 10.582700 7.743217 48 H 6.096073 6.931371 4.191475 11.346866 6.992250 11 12 13 14 15 11 C 0.000000 12 C 2.527169 0.000000 13 C 3.371580 1.554523 0.000000 14 C 4.786519 2.543142 1.565057 0.000000 15 C 5.876026 3.916666 2.560579 1.534230 0.000000 16 C 5.436957 2.957963 2.512415 1.503539 2.482410 17 C 7.195057 4.768856 4.805319 3.914498 4.678286 18 C 6.629336 4.348164 4.248236 3.669425 4.360076 19 C 10.279322 8.909115 8.896478 8.918934 9.286507 20 C 7.322946 5.317061 5.255827 4.932706 5.497254 21 C 8.308768 6.356758 6.500236 6.143901 6.787315 22 C 9.176062 7.432114 7.564573 7.342262 7.905369 23 C 9.168336 7.621866 7.597802 7.542219 7.956570 24 C 8.283269 6.780538 6.567475 6.599162 6.896034 25 C 7.318376 5.586475 5.313949 5.237690 5.584570 26 C 3.282666 2.517892 1.526042 2.543627 3.003210 27 C 3.714651 3.594348 2.536688 3.621976 3.656779 28 C 4.373492 4.734010 3.812190 4.773668 4.656229 29 C 4.665746 5.086700 4.355484 5.135519 5.108939 30 C 4.322148 4.390939 3.852478 4.440688 4.662109 31 C 3.632054 3.103617 2.565013 3.144789 3.641224 32 H 3.136269 4.461990 5.222609 6.634975 7.637289 33 H 1.081117 2.863781 3.569593 4.857278 5.889844 34 H 4.367949 2.645276 1.920924 2.473264 3.077578 35 H 4.910532 2.739897 2.172267 1.093302 2.156165 36 H 8.118123 5.729486 5.866054 4.951235 5.676761 37 H 8.560268 6.512772 6.793710 6.308800 7.061865 38 H 10.013109 8.292692 8.526224 8.272616 8.883456 39 H 8.527541 7.238988 6.909581 7.076230 7.239375 40 H 6.772435 5.104322 4.599079 4.614835 4.813141 41 H 4.017759 3.839776 2.727796 3.854388 3.795101 42 H 5.498090 6.134834 5.439474 6.186835 6.073830 43 H 4.963149 5.067385 4.701175 5.119349 5.382456 44 H 2.739030 1.091019 2.188572 2.809449 4.221758 45 H 3.307901 1.091285 2.179362 2.733784 4.178044 46 H 6.050292 4.219298 2.779707 2.169220 1.092437 47 H 6.831382 4.709542 3.511995 2.171287 1.092803 48 H 5.858439 4.241765 2.830761 2.174963 1.092844 16 17 18 19 20 16 C 0.000000 17 C 2.433562 0.000000 18 C 2.227418 1.372001 0.000000 19 C 7.736398 6.609133 5.698304 0.000000 20 C 3.594562 2.535043 1.469316 4.229103 0.000000 21 C 4.720281 3.029453 2.503236 3.717363 1.403392 22 C 5.976175 4.406204 3.774131 2.452229 2.424454 23 C 6.323923 5.205448 4.269516 1.428803 2.800301 24 C 5.541338 4.942453 3.763721 2.452589 2.425066 25 C 4.158181 3.762221 2.486250 3.718059 1.403018 26 C 3.862799 6.242664 5.740719 10.257790 6.740418 27 C 4.862997 7.225328 6.531360 10.484827 7.340352 28 C 6.122704 8.523491 7.888353 11.818203 8.722965 29 C 6.582513 8.993924 8.543474 12.872155 9.527730 30 C 5.886092 8.232594 7.962690 12.698165 9.082053 31 C 4.544266 6.868977 6.609168 11.460192 7.753395 32 H 6.751661 7.903987 6.994606 8.750562 7.057050 33 H 5.717855 7.616851 7.184044 11.203220 8.027064 34 H 2.404334 4.144961 3.123426 7.067785 3.735048 35 H 2.120180 4.262286 4.328619 9.796412 5.697705 36 H 3.492953 1.080700 2.215449 6.603478 2.938415 37 H 4.827011 2.744390 2.730572 4.583110 2.163594 38 H 6.863989 5.070293 4.648457 2.675059 3.407981 39 H 6.183516 5.881243 4.633315 2.676213 3.408743 40 H 3.779264 4.031595 2.685868 4.592981 2.152453 41 H 4.870322 7.111586 6.243943 9.716805 6.867668 42 H 7.647844 10.062285 9.621039 13.888249 10.598638 43 H 6.537559 8.801235 8.670547 13.594974 9.863644 44 H 3.371856 5.122838 4.973743 9.824613 6.083348 45 H 2.545534 3.902717 3.494880 8.068909 4.428348 46 H 2.765189 4.801210 4.202813 8.602854 5.107137 47 H 2.695135 4.493442 4.417830 9.472072 5.612225 48 H 3.437286 5.712043 5.413982 10.262412 6.542130 21 22 23 24 25 21 C 0.000000 22 C 1.384923 0.000000 23 C 2.411883 1.403339 0.000000 24 C 2.791351 2.429227 1.402131 0.000000 25 C 2.416784 2.790813 2.411377 1.385802 0.000000 26 C 8.011369 9.048397 9.000305 7.892761 6.686490 27 C 8.671626 9.574964 9.326017 8.103758 7.023325 28 C 10.056669 10.958955 10.684848 9.441186 8.386846 29 C 10.823854 11.824923 11.677270 10.489347 9.354814 30 C 10.311924 11.412822 11.428639 10.336056 9.112772 31 C 8.957831 10.083501 10.161528 9.121268 7.865264 32 H 7.820175 8.249384 7.968692 7.212421 6.726630 33 H 9.042328 9.994507 10.042496 9.138379 8.092973 34 H 5.066220 5.962263 5.811929 4.697403 3.500753 35 H 6.796410 8.066182 8.396846 7.542170 6.168187 36 H 2.932520 4.251547 5.272231 5.284364 4.287790 37 H 1.085109 2.133080 3.390231 3.876212 3.405199 38 H 2.147046 1.084763 2.160098 3.411690 3.875545 39 H 3.876297 3.412086 2.159176 1.084955 2.148197 40 H 3.398315 3.875010 3.395243 2.143133 1.084224 41 H 8.218130 9.007784 8.627416 7.351784 6.371109 42 H 11.901480 12.890903 12.713868 11.505493 10.393581 43 H 11.046461 12.198857 12.297560 11.251363 9.996212 44 H 7.042712 8.196347 8.508871 7.736438 6.505621 45 H 5.365965 6.463368 6.761940 6.046397 4.859713 46 H 6.463617 7.453854 7.335567 6.179476 4.947375 47 H 6.809897 7.969382 8.126965 7.162184 5.847923 48 H 7.847127 8.952229 8.954732 7.842963 6.559366 26 27 28 29 30 26 C 0.000000 27 C 1.396349 0.000000 28 C 2.411443 1.386966 0.000000 29 C 2.829556 2.430268 1.386773 0.000000 30 C 2.446216 2.787160 2.383545 1.391032 0.000000 31 C 1.396573 2.380622 2.724735 2.396303 1.385687 32 H 5.632040 5.636351 6.453966 7.200174 7.196673 33 H 3.113729 3.637443 4.040621 4.022920 3.542962 34 H 3.199313 3.619990 5.006005 5.886395 5.640288 35 H 2.779080 4.050811 5.013811 5.078000 4.132456 36 H 7.298539 8.302446 9.595884 10.036986 9.231911 37 H 8.316977 9.119181 10.491541 11.144845 10.508094 38 H 10.026185 10.598857 11.984623 12.820461 12.361832 39 H 8.114567 8.139705 9.421860 10.562483 10.551577 40 H 5.868911 6.087873 7.429419 8.447507 8.298095 41 H 2.147555 1.082694 2.148341 3.405732 3.869767 42 H 3.913634 3.406646 2.148579 1.084283 2.164820 43 H 3.413129 3.871031 3.381520 2.164613 1.084416 44 H 2.745578 4.003817 4.943438 4.993576 4.050838 45 H 3.464156 4.496825 5.721634 6.140661 5.432083 46 H 3.321243 3.636889 4.724018 5.443139 5.237782 47 H 4.014943 4.719553 5.639878 5.978331 5.439357 48 H 2.674975 3.187539 3.930969 4.253226 3.877613 31 32 33 34 35 31 C 0.000000 32 H 6.460697 0.000000 33 H 3.049282 4.167462 0.000000 34 H 4.437153 5.009925 4.940881 0.000000 35 H 2.862245 7.128629 4.780025 3.474617 0.000000 36 H 7.869842 8.705864 8.546975 5.186744 5.206905 37 H 9.130197 8.287437 9.229565 5.594779 6.807926 38 H 11.016674 9.001419 10.836045 6.985923 8.933610 39 H 9.414922 7.260315 9.405854 4.991778 8.081847 40 H 7.109978 6.375588 7.505546 2.719613 5.629009 41 H 3.369068 5.313858 4.210012 3.182085 4.523174 42 H 3.390652 7.980585 4.790851 6.941083 6.085731 43 H 2.136251 7.975492 4.045956 6.560238 4.608501 44 H 2.801952 5.162467 2.705898 3.626330 2.559338 45 H 4.103479 4.595620 3.800394 2.534064 3.025393 46 H 4.262761 7.410070 6.216835 2.659701 3.063630 47 H 4.459453 8.593012 6.815411 3.881507 2.514733 48 H 3.094018 7.890583 5.709203 3.757634 2.478266 36 37 38 39 40 36 H 0.000000 37 H 2.317576 0.000000 38 H 4.712961 2.457135 0.000000 39 H 6.297765 4.961125 4.307579 0.000000 40 H 4.758267 4.301485 4.959754 2.473339 0.000000 41 H 8.188528 8.776857 10.054231 7.285889 5.388837 42 H 11.101732 12.228555 13.891571 11.536669 9.466177 43 H 9.752491 11.159446 13.116182 11.518902 9.223625 44 H 6.017187 7.056250 9.002373 8.252742 6.069014 45 H 4.810887 5.471605 7.282070 6.620440 4.554351 46 H 5.810841 6.895698 8.478510 6.407700 4.068972 47 H 5.382564 6.991893 8.898126 7.581863 5.189886 48 H 6.708179 8.123860 9.940916 8.110030 5.722300 41 42 43 44 45 41 H 0.000000 42 H 4.290959 0.000000 43 H 4.953717 2.523438 0.000000 44 H 4.492760 5.994126 4.523901 0.000000 45 H 4.576109 7.199706 6.079909 1.771178 0.000000 46 H 3.460903 6.398887 6.080054 4.759761 4.405106 47 H 4.871868 6.894020 6.030147 4.905998 4.823865 48 H 3.537960 5.150659 4.581240 4.414045 4.740349 46 47 48 46 H 0.000000 47 H 1.775679 0.000000 48 H 1.774959 1.770901 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298074 0.0729603 0.0658962 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1729465989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.045652 -0.017120 0.022294 Rot= 0.999999 0.000679 0.000481 -0.000885 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3116 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3251 2630. Error on total polarization charges = 0.01061 SCF Done: E(RAPF) = -1794.21004276 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001063919 -0.000510767 -0.000532918 2 9 0.000057877 -0.000628964 -0.000243671 3 9 0.000887782 -0.000326126 -0.000482298 4 8 0.002867999 0.002596734 -0.003556872 5 7 0.002793963 0.000796981 0.001068040 6 7 -0.000429726 -0.001340078 0.001261008 7 7 0.000771528 0.001467488 -0.000613979 8 7 -0.001083393 -0.001137416 0.001279458 9 7 -0.000132166 -0.000208907 0.000210247 10 6 -0.002517129 -0.000150547 -0.001636531 11 6 -0.000075105 -0.000537124 0.000523548 12 6 -0.000391535 -0.000160632 -0.000467564 13 6 -0.000311788 0.000187298 0.000049383 14 6 0.000612158 -0.000003755 -0.000582181 15 6 -0.000269141 -0.000007669 -0.000119097 16 6 -0.002835082 0.001256970 0.000147255 17 6 0.000495219 0.000057080 -0.000232087 18 6 0.000200883 -0.000331061 0.000959147 19 6 0.000452622 0.000339000 -0.000332588 20 6 0.000178948 -0.000094377 -0.000030106 21 6 -0.000124537 0.000099586 -0.000294121 22 6 0.000427866 -0.000222881 0.000060676 23 6 -0.000579736 0.000010311 0.000146335 24 6 0.000358620 -0.000214859 0.000233183 25 6 -0.000459605 0.000291810 0.000116381 26 6 0.000013169 -0.000449194 0.000347105 27 6 -0.000091644 -0.000196861 0.000105111 28 6 -0.001328656 0.000485837 0.000914017 29 6 0.000499335 -0.000163092 -0.000332462 30 6 -0.000081954 -0.000023629 0.000108089 31 6 -0.000624961 0.000067467 0.000292326 32 1 -0.000226939 -0.000067430 -0.000096590 33 1 0.000330371 0.000283879 0.000078075 34 1 -0.000662398 -0.001523194 0.002054884 35 1 -0.000142965 0.000151901 -0.000149293 36 1 -0.000007449 0.000059495 -0.000114834 37 1 0.000022305 -0.000057940 -0.000020271 38 1 0.000000734 0.000000258 -0.000088767 39 1 -0.000105714 0.000026669 0.000037681 40 1 0.000089050 -0.000163998 0.000056072 41 1 0.000078916 -0.000083102 0.000038969 42 1 -0.000130672 0.000042546 0.000047348 43 1 0.000034244 0.000005161 -0.000052731 44 1 0.000386345 0.000318810 0.000017107 45 1 0.000201939 0.000096620 -0.000224977 46 1 -0.000074595 0.000000482 -0.000003940 47 1 -0.000100088 -0.000089332 -0.000014575 48 1 -0.000038815 0.000050555 0.000071008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003556872 RMS 0.000777075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003064636 RMS 0.000628297 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.39D-04 DEPred=-4.46D-04 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8760D-01 Trust test= 5.35D-01 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00223 0.00253 0.00313 0.00483 0.00734 Eigenvalues --- 0.01076 0.01168 0.01269 0.01365 0.01478 Eigenvalues --- 0.01690 0.01694 0.01705 0.01719 0.01791 Eigenvalues --- 0.01992 0.02063 0.02069 0.02131 0.02138 Eigenvalues --- 0.02159 0.02173 0.02174 0.02174 0.02202 Eigenvalues --- 0.02204 0.02210 0.02218 0.02230 0.02233 Eigenvalues --- 0.02245 0.02256 0.02260 0.02260 0.02345 Eigenvalues --- 0.02459 0.02509 0.02544 0.04196 0.04388 Eigenvalues --- 0.04653 0.05156 0.05386 0.05567 0.05611 Eigenvalues --- 0.05834 0.06590 0.07206 0.09558 0.12742 Eigenvalues --- 0.15379 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16392 Eigenvalues --- 0.17276 0.17554 0.18745 0.21985 0.22107 Eigenvalues --- 0.22366 0.22856 0.23431 0.23527 0.23666 Eigenvalues --- 0.23822 0.24415 0.24524 0.24716 0.24992 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25923 0.27227 0.29030 0.29259 Eigenvalues --- 0.30412 0.31128 0.33073 0.33956 0.34396 Eigenvalues --- 0.34491 0.34518 0.34555 0.34581 0.34877 Eigenvalues --- 0.35331 0.35414 0.35424 0.35450 0.35486 Eigenvalues --- 0.35500 0.35666 0.35796 0.35827 0.35926 Eigenvalues --- 0.36082 0.38671 0.40961 0.41598 0.42350 Eigenvalues --- 0.42850 0.43074 0.44667 0.45363 0.45620 Eigenvalues --- 0.46621 0.46627 0.46884 0.46914 0.47443 Eigenvalues --- 0.47687 0.48010 0.48125 0.48924 0.51679 Eigenvalues --- 0.52262 0.53621 0.54195 0.56421 0.58948 Eigenvalues --- 0.61845 0.63880 1.26046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.70298992D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95665 0.04335 Iteration 1 RMS(Cart)= 0.06152530 RMS(Int)= 0.00070352 Iteration 2 RMS(Cart)= 0.00121042 RMS(Int)= 0.00000930 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28809 -0.00109 0.00008 -0.00325 -0.00317 3.28492 R2 3.24028 0.00016 0.00012 -0.00144 -0.00132 3.23896 R3 2.56038 -0.00036 0.00015 -0.00237 -0.00222 2.55816 R4 2.53852 0.00106 -0.00027 0.00472 0.00445 2.54297 R5 2.65080 0.00085 -0.00025 0.00443 0.00418 2.65498 R6 1.84364 0.00260 -0.00012 0.00486 0.00474 1.84838 R7 2.55382 -0.00119 -0.00013 0.00022 0.00009 2.55392 R8 2.54368 0.00022 0.00024 -0.00284 -0.00259 2.54109 R9 2.73114 0.00078 -0.00027 0.00481 0.00454 2.73568 R10 2.49744 0.00001 -0.00003 0.00034 0.00031 2.49775 R11 2.56687 -0.00002 -0.00004 0.00042 0.00038 2.56725 R12 2.49873 -0.00078 -0.00034 0.00359 0.00325 2.50198 R13 2.46413 0.00133 -0.00006 0.00222 0.00217 2.46629 R14 2.60535 0.00035 -0.00005 0.00110 0.00105 2.60640 R15 2.19811 0.00012 -0.00006 0.00083 0.00077 2.19889 R16 2.04491 -0.00025 -0.00006 0.00030 0.00024 2.04515 R17 2.04301 -0.00015 0.00002 -0.00050 -0.00048 2.04253 R18 2.93762 0.00048 0.00002 0.00089 0.00091 2.93854 R19 2.06173 -0.00011 0.00009 -0.00133 -0.00124 2.06048 R20 2.06223 -0.00027 0.00005 -0.00110 -0.00106 2.06117 R21 2.95753 0.00217 0.00016 0.00346 0.00362 2.96114 R22 2.88380 -0.00116 -0.00010 -0.00125 -0.00135 2.88245 R23 2.89927 0.00008 0.00000 0.00018 0.00018 2.89945 R24 2.84128 0.00192 0.00003 0.00365 0.00367 2.84495 R25 2.06604 0.00023 0.00007 -0.00051 -0.00043 2.06561 R26 2.06441 -0.00006 -0.00003 0.00026 0.00023 2.06464 R27 2.06510 0.00013 0.00005 -0.00037 -0.00032 2.06478 R28 2.06518 -0.00005 -0.00001 -0.00003 -0.00003 2.06514 R29 2.59271 -0.00058 -0.00002 -0.00054 -0.00057 2.59214 R30 2.04223 -0.00010 -0.00003 0.00020 0.00017 2.04240 R31 2.77661 0.00022 0.00002 0.00010 0.00013 2.77673 R32 2.70005 0.00009 0.00011 -0.00130 -0.00119 2.69886 R33 2.65203 -0.00013 -0.00011 0.00126 0.00115 2.65318 R34 2.65132 -0.00017 -0.00013 0.00147 0.00134 2.65266 R35 2.61712 0.00026 0.00002 0.00014 0.00016 2.61728 R36 2.05056 -0.00005 0.00003 -0.00053 -0.00050 2.05006 R37 2.65193 -0.00035 -0.00011 0.00094 0.00083 2.65275 R38 2.04990 -0.00009 0.00001 -0.00025 -0.00024 2.04967 R39 2.64964 -0.00019 -0.00009 0.00093 0.00084 2.65048 R40 2.61879 0.00030 0.00003 0.00002 0.00005 2.61884 R41 2.05027 -0.00011 -0.00001 -0.00013 -0.00014 2.05013 R42 2.04889 -0.00005 0.00000 -0.00012 -0.00012 2.04877 R43 2.63872 -0.00039 -0.00007 0.00027 0.00021 2.63892 R44 2.63914 -0.00006 -0.00001 0.00005 0.00004 2.63918 R45 2.62099 -0.00027 0.00001 -0.00054 -0.00053 2.62045 R46 2.04600 0.00012 0.00001 0.00013 0.00014 2.04613 R47 2.62062 -0.00011 0.00001 -0.00030 -0.00029 2.62033 R48 2.62867 0.00023 0.00002 0.00016 0.00018 2.62885 R49 2.04900 -0.00005 -0.00001 0.00003 0.00002 2.04902 R50 2.61857 0.00007 -0.00003 0.00047 0.00045 2.61902 R51 2.04925 -0.00000 0.00001 -0.00015 -0.00014 2.04911 A1 1.56318 0.00078 -0.00003 0.00232 0.00229 1.56547 A2 1.85614 0.00005 0.00043 -0.00540 -0.00496 1.85118 A3 1.91025 0.00101 0.00013 0.00091 0.00104 1.91129 A4 2.10820 -0.00039 -0.00033 0.00340 0.00306 2.11126 A5 2.26390 -0.00062 0.00020 -0.00415 -0.00395 2.25996 A6 1.79310 -0.00185 -0.00039 -0.00016 -0.00056 1.79254 A7 1.78947 -0.00162 -0.00025 -0.00123 -0.00148 1.78799 A8 1.95879 0.00110 0.00017 0.00115 0.00132 1.96011 A9 2.00428 0.00209 0.00045 0.00031 0.00075 2.00503 A10 2.12491 -0.00110 -0.00022 -0.00047 -0.00069 2.12422 A11 2.15397 -0.00099 -0.00023 0.00015 -0.00008 2.15389 A12 1.92767 0.00037 0.00007 0.00018 0.00025 1.92792 A13 2.14432 0.00022 0.00008 0.00013 0.00020 2.14452 A14 2.21115 -0.00060 -0.00014 -0.00038 -0.00053 2.21063 A15 1.96479 0.00103 0.00018 0.00073 0.00091 1.96570 A16 1.90333 -0.00059 0.00017 -0.00350 -0.00333 1.90000 A17 1.85835 -0.00044 -0.00032 0.00082 0.00050 1.85885 A18 1.92704 0.00020 -0.00012 0.00464 0.00452 1.93156 A19 1.91414 -0.00044 -0.00006 -0.00164 -0.00170 1.91244 A20 1.89380 0.00019 0.00014 -0.00130 -0.00116 1.89265 A21 1.91956 -0.00088 0.00014 -0.00227 -0.00214 1.91743 A22 1.91635 0.00226 0.00037 0.00935 0.00972 1.92606 A23 1.87524 -0.00087 -0.00035 -0.00248 -0.00281 1.87243 A24 1.90621 -0.00010 0.00019 -0.00053 -0.00035 1.90586 A25 1.91352 0.00136 -0.00003 0.00182 0.00177 1.91530 A26 1.93284 -0.00178 -0.00032 -0.00591 -0.00622 1.92662 A27 1.94453 -0.00068 -0.00005 0.00256 0.00245 1.94699 A28 1.91818 0.00306 0.00051 0.01177 0.01226 1.93045 A29 1.89004 -0.00097 -0.00025 -0.00525 -0.00548 1.88456 A30 1.91294 -0.00116 -0.00005 0.00131 0.00119 1.91413 A31 1.90483 0.00057 -0.00003 -0.00482 -0.00485 1.89998 A32 1.89241 -0.00084 -0.00015 -0.00601 -0.00615 1.88626 A33 1.92360 0.00005 -0.00017 0.00244 0.00227 1.92587 A34 1.92607 0.00006 0.00018 -0.00216 -0.00197 1.92410 A35 1.93111 -0.00012 -0.00005 0.00008 0.00003 1.93115 A36 1.89712 -0.00004 0.00006 -0.00081 -0.00075 1.89638 A37 1.89594 0.00004 -0.00010 0.00157 0.00147 1.89741 A38 1.88913 0.00000 0.00008 -0.00116 -0.00108 1.88805 A39 1.98309 -0.00127 -0.00008 -0.00212 -0.00224 1.98086 A40 2.13938 -0.00067 -0.00019 0.00050 0.00026 2.13964 A41 2.16066 0.00193 0.00027 0.00145 0.00167 2.16233 A42 1.92753 0.00022 0.00005 -0.00033 -0.00030 1.92723 A43 2.10751 -0.00019 0.00008 -0.00152 -0.00144 2.10607 A44 2.24788 -0.00003 -0.00013 0.00183 0.00170 2.24958 A45 1.99211 -0.00083 -0.00010 -0.00099 -0.00110 1.99101 A46 2.08716 0.00066 0.00004 0.00127 0.00131 2.08847 A47 2.20382 0.00017 0.00006 -0.00026 -0.00020 2.20363 A48 2.11574 -0.00019 0.00007 -0.00145 -0.00137 2.11437 A49 2.09233 0.00039 0.00002 0.00072 0.00074 2.09307 A50 2.07512 -0.00020 -0.00010 0.00073 0.00063 2.07575 A51 2.10837 0.00010 0.00006 -0.00044 -0.00039 2.10799 A52 2.09870 -0.00005 -0.00012 0.00142 0.00130 2.10000 A53 2.07596 -0.00005 0.00006 -0.00095 -0.00089 2.07507 A54 2.09033 0.00004 0.00011 -0.00130 -0.00120 2.08913 A55 2.09931 -0.00003 0.00013 -0.00173 -0.00160 2.09771 A56 2.09351 -0.00001 -0.00023 0.00304 0.00280 2.09631 A57 2.09367 0.00015 0.00008 -0.00061 -0.00053 2.09314 A58 2.09566 -0.00011 0.00015 -0.00217 -0.00202 2.09364 A59 2.09385 -0.00004 -0.00023 0.00278 0.00255 2.09640 A60 2.09002 -0.00000 0.00017 -0.00222 -0.00205 2.08797 A61 2.09352 0.00000 -0.00023 0.00294 0.00271 2.09623 A62 2.09964 -0.00000 0.00006 -0.00072 -0.00066 2.09898 A63 2.10863 0.00010 -0.00001 0.00048 0.00047 2.10910 A64 2.08224 0.00011 -0.00013 0.00219 0.00206 2.08430 A65 2.09229 -0.00021 0.00014 -0.00268 -0.00254 2.08975 A66 2.10127 -0.00031 -0.00015 0.00118 0.00100 2.10227 A67 2.14077 -0.00003 0.00005 -0.00061 -0.00059 2.14018 A68 2.04103 0.00034 0.00010 -0.00039 -0.00030 2.04072 A69 2.09586 -0.00018 -0.00001 -0.00055 -0.00056 2.09530 A70 2.08607 0.00010 -0.00010 0.00168 0.00158 2.08765 A71 2.10125 0.00009 0.00011 -0.00113 -0.00102 2.10023 A72 2.07092 -0.00023 0.00010 -0.00193 -0.00182 2.06910 A73 2.07655 -0.00001 -0.00002 0.00030 0.00027 2.07682 A74 2.13572 0.00024 -0.00008 0.00163 0.00155 2.13726 A75 2.06299 -0.00013 0.00007 -0.00124 -0.00117 2.06182 A76 2.09975 0.00021 -0.00015 0.00270 0.00254 2.10230 A77 2.12044 -0.00007 0.00008 -0.00146 -0.00138 2.11907 A78 2.08235 -0.00004 -0.00001 0.00020 0.00019 2.08254 A79 2.11991 -0.00005 0.00009 -0.00146 -0.00137 2.11853 A80 2.08093 0.00008 -0.00008 0.00126 0.00118 2.08211 A81 2.08314 -0.00008 0.00008 -0.00126 -0.00119 2.08195 A82 2.05161 0.00030 -0.00001 0.00094 0.00092 2.05253 A83 2.14843 -0.00022 -0.00007 0.00035 0.00028 2.14871 A84 3.14645 -0.00045 -0.00029 -0.01343 -0.01372 3.13273 A85 3.13630 0.00039 0.00036 0.01011 0.01047 3.14676 D1 -0.00357 0.00024 0.00013 0.00947 0.00959 0.00602 D2 3.12697 -0.00020 -0.00039 -0.00702 -0.00740 3.11957 D3 0.00936 -0.00016 -0.00009 -0.00659 -0.00668 0.00268 D4 -3.10947 -0.00007 0.00011 -0.00541 -0.00530 -3.11477 D5 1.23894 0.00033 -0.00235 0.04583 0.04347 1.28241 D6 -0.85910 -0.00042 -0.00291 0.04202 0.03911 -0.82000 D7 -2.96241 0.00096 -0.00252 0.04526 0.04274 -2.91967 D8 0.00361 -0.00005 0.00003 -0.00216 -0.00213 0.00148 D9 3.10552 0.00003 0.00002 0.00157 0.00160 3.10712 D10 -0.00348 -0.00005 -0.00012 0.00094 0.00082 -0.00266 D11 -3.13545 0.00012 -0.00028 0.00724 0.00697 -3.12848 D12 -3.10076 -0.00015 -0.00010 -0.00346 -0.00356 -3.10431 D13 0.05046 0.00002 -0.00025 0.00284 0.00259 0.05305 D14 -1.58508 0.00036 -0.00044 0.01569 0.01525 -1.56983 D15 2.55312 -0.00018 -0.00054 0.01178 0.01124 2.56436 D16 0.51295 0.00013 -0.00062 0.01463 0.01401 0.52696 D17 1.50787 0.00049 -0.00045 0.02044 0.01998 1.52786 D18 -0.63712 -0.00004 -0.00055 0.01653 0.01598 -0.62114 D19 -2.67729 0.00027 -0.00063 0.01938 0.01875 -2.65854 D20 -0.00270 0.00012 0.00007 0.00277 0.00284 0.00014 D21 3.13238 0.00001 0.00002 0.00015 0.00017 3.13254 D22 0.00072 -0.00015 -0.00014 -0.00223 -0.00238 -0.00166 D23 -3.13424 -0.00003 -0.00008 0.00043 0.00035 -3.13389 D24 0.00168 0.00011 0.00015 0.00070 0.00085 0.00253 D25 3.13319 -0.00006 0.00031 -0.00590 -0.00558 3.12761 D26 -0.00331 -0.00024 -0.00014 -0.00957 -0.00970 -0.01301 D27 -3.13369 0.00023 0.00040 0.00716 0.00756 -3.12613 D28 0.01089 0.00010 0.00007 0.00436 0.00443 0.01533 D29 3.13842 0.00010 -0.00005 0.00574 0.00569 -3.13908 D30 0.93590 -0.00117 -0.00277 0.00357 0.00081 0.93671 D31 3.04007 0.00100 -0.00210 0.01334 0.01123 3.05130 D32 -1.12239 -0.00040 -0.00241 0.00686 0.00445 -1.11794 D33 3.06755 -0.00106 -0.00250 0.00293 0.00043 3.06798 D34 -1.11147 0.00111 -0.00184 0.01269 0.01086 -1.10061 D35 1.00926 -0.00029 -0.00214 0.00621 0.00407 1.01333 D36 -1.12964 -0.00097 -0.00244 0.00318 0.00074 -1.12890 D37 0.97453 0.00120 -0.00178 0.01294 0.01116 0.98570 D38 3.09526 -0.00020 -0.00208 0.00646 0.00438 3.09964 D39 -1.05667 0.00035 0.00092 0.02892 0.02984 -1.02683 D40 1.06716 0.00053 0.00118 0.04034 0.04155 1.10871 D41 3.13150 0.00069 0.00114 0.03670 0.03785 -3.11384 D42 3.12038 0.00010 0.00039 0.02627 0.02664 -3.13616 D43 -1.03898 0.00028 0.00066 0.03769 0.03836 -1.00062 D44 1.02536 0.00044 0.00062 0.03404 0.03465 1.06002 D45 1.01140 -0.00040 0.00052 0.02809 0.02859 1.03998 D46 3.13522 -0.00022 0.00078 0.03951 0.04030 -3.10766 D47 -1.08362 -0.00006 0.00074 0.03587 0.03660 -1.04702 D48 -0.00044 0.00035 -0.00113 -0.03489 -0.03601 -0.03646 D49 -3.12492 0.00010 -0.00102 -0.04738 -0.04839 3.10987 D50 2.08525 -0.00045 -0.00118 -0.03806 -0.03924 2.04602 D51 -1.03923 -0.00070 -0.00107 -0.05055 -0.05162 -1.09084 D52 -2.09329 -0.00083 -0.00117 -0.04131 -0.04249 -2.13578 D53 1.06541 -0.00108 -0.00106 -0.05380 -0.05486 1.01055 D54 1.00050 0.00129 -0.00005 0.01340 0.01334 1.01384 D55 3.09601 0.00131 0.00003 0.01258 0.01260 3.10862 D56 -1.09679 0.00128 0.00021 0.00980 0.01001 -1.08678 D57 -1.12637 -0.00133 -0.00063 -0.00405 -0.00468 -1.13105 D58 0.96915 -0.00131 -0.00056 -0.00487 -0.00542 0.96373 D59 3.05953 -0.00135 -0.00037 -0.00765 -0.00802 3.05151 D60 3.08676 0.00004 -0.00041 0.00535 0.00494 3.09170 D61 -1.10091 0.00006 -0.00033 0.00453 0.00420 -1.09671 D62 0.98947 0.00002 -0.00014 0.00175 0.00160 0.99108 D63 2.38146 -0.00001 -0.00117 0.00769 0.00651 2.38796 D64 -0.77232 -0.00052 -0.00175 -0.01051 -0.01229 -0.78461 D65 -1.75915 0.00039 -0.00092 0.01948 0.01857 -1.74058 D66 1.37026 -0.00012 -0.00151 0.00128 -0.00022 1.37003 D67 0.31858 -0.00009 -0.00107 0.01085 0.00979 0.32837 D68 -2.83520 -0.00060 -0.00166 -0.00736 -0.00901 -2.84421 D69 -0.01336 0.00008 0.00003 0.00283 0.00286 -0.01051 D70 -3.13979 0.00008 0.00017 0.00133 0.00150 -3.13829 D71 3.10312 -0.00002 -0.00019 0.00147 0.00128 3.10440 D72 -0.02330 -0.00002 -0.00005 -0.00003 -0.00009 -0.02339 D73 2.85830 -0.00002 -0.00005 -0.00040 -0.00045 2.85785 D74 -0.28466 -0.00002 -0.00015 0.00072 0.00056 -0.28410 D75 -0.29921 -0.00002 -0.00020 0.00116 0.00096 -0.29825 D76 2.84101 -0.00003 -0.00030 0.00227 0.00197 2.84299 D77 3.12838 0.00003 -0.00014 0.00282 0.00268 3.13106 D78 -0.03232 0.00003 -0.00029 0.00465 0.00436 -0.02796 D79 -0.01186 0.00004 -0.00004 0.00172 0.00168 -0.01018 D80 3.11063 0.00003 -0.00020 0.00355 0.00335 3.11398 D81 -3.13179 -0.00003 0.00015 -0.00286 -0.00271 -3.13450 D82 0.00152 -0.00006 0.00021 -0.00451 -0.00430 -0.00278 D83 0.00846 -0.00003 0.00006 -0.00177 -0.00172 0.00675 D84 -3.14141 -0.00006 0.00011 -0.00342 -0.00331 3.13846 D85 0.00693 -0.00001 -0.00002 0.00003 0.00000 0.00693 D86 3.13895 -0.00002 -0.00007 0.00028 0.00021 3.13917 D87 -3.11580 -0.00000 0.00013 -0.00181 -0.00167 -3.11748 D88 0.01622 -0.00001 0.00009 -0.00155 -0.00146 0.01476 D89 3.14006 -0.00004 0.00007 -0.00208 -0.00201 3.13805 D90 0.00152 -0.00003 0.00007 -0.00175 -0.00168 -0.00016 D91 0.00801 -0.00003 0.00011 -0.00231 -0.00220 0.00581 D92 -3.13054 -0.00002 0.00011 -0.00197 -0.00186 -3.13240 D93 3.13978 0.00005 -0.00005 0.00202 0.00197 -3.14143 D94 0.00222 0.00004 -0.00012 0.00280 0.00268 0.00490 D95 -0.00486 0.00003 -0.00005 0.00169 0.00164 -0.00322 D96 3.14076 0.00003 -0.00013 0.00247 0.00235 -3.14008 D97 -0.00021 -0.00000 -0.00001 0.00008 0.00007 -0.00014 D98 -3.13347 0.00003 -0.00007 0.00172 0.00165 -3.13182 D99 3.13734 0.00000 0.00006 -0.00070 -0.00063 3.13671 D100 0.00408 0.00003 0.00001 0.00094 0.00095 0.00502 D101 -3.12696 -0.00004 0.00010 -0.00419 -0.00410 -3.13106 D102 0.01482 -0.00012 -0.00022 -0.00270 -0.00293 0.01189 D103 -0.00153 0.00020 -0.00001 0.00760 0.00759 0.00606 D104 3.14025 0.00012 -0.00033 0.00909 0.00876 -3.13418 D105 -0.01062 -0.00022 -0.00018 -0.00210 -0.00229 -0.01291 D106 3.12585 0.00008 -0.00010 0.00568 0.00558 3.13142 D107 -3.13565 -0.00046 -0.00007 -0.01420 -0.01427 3.13326 D108 0.00081 -0.00015 0.00001 -0.00642 -0.00640 -0.00559 D109 -3.14135 -0.00008 0.00005 -0.00347 -0.00342 3.13841 D110 0.00116 -0.00011 -0.00000 -0.00378 -0.00379 -0.00262 D111 0.00005 -0.00000 0.00037 -0.00497 -0.00460 -0.00455 D112 -3.14061 -0.00003 0.00032 -0.00528 -0.00496 3.13761 D113 -3.14065 -0.00007 -0.00004 -0.00205 -0.00209 3.14045 D114 0.00013 0.00003 -0.00008 0.00170 0.00163 0.00176 D115 0.00002 -0.00004 0.00000 -0.00173 -0.00173 -0.00171 D116 3.14080 0.00005 -0.00003 0.00202 0.00199 -3.14039 D117 -0.00075 0.00009 0.00000 0.00305 0.00306 0.00230 D118 3.14145 0.00015 0.00003 0.00466 0.00469 -3.13705 D119 -3.14152 -0.00000 0.00004 -0.00075 -0.00070 3.14096 D120 0.00068 0.00005 0.00007 0.00086 0.00093 0.00161 D121 3.13689 0.00031 0.00007 0.00874 0.00881 -3.13749 D122 0.00033 0.00001 -0.00001 0.00109 0.00108 0.00141 D123 -0.00530 0.00026 0.00005 0.00717 0.00721 0.00191 D124 3.14133 -0.00005 -0.00004 -0.00048 -0.00052 3.14081 Item Value Threshold Converged? Maximum Force 0.003065 0.000002 NO RMS Force 0.000628 0.000001 NO Maximum Displacement 0.277528 0.000006 NO RMS Displacement 0.061338 0.000004 NO Predicted change in Energy=-2.952549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973267 7.922114 6.654212 2 9 0 -2.030358 10.770111 2.832211 3 9 0 2.356446 9.486508 -0.085827 4 8 0 1.101623 8.383250 4.414901 5 7 0 1.156079 11.153265 5.098822 6 7 0 2.184738 10.861063 5.925238 7 7 0 2.734975 12.576049 4.561554 8 7 0 -0.483011 7.370562 6.486006 9 7 0 3.738311 4.298836 12.052601 10 6 0 3.105147 11.738747 5.565301 11 6 0 1.502214 12.173695 4.294403 12 6 0 -0.068330 10.381616 5.131918 13 6 0 -0.036458 9.167085 4.161379 14 6 0 -1.338275 8.317088 4.356760 15 6 0 -1.359233 7.096422 3.427413 16 6 0 -1.467415 7.866982 5.787567 17 6 0 -2.198817 7.244045 8.024681 18 6 0 -0.871283 7.019790 7.762145 19 6 0 2.962604 4.764095 11.320631 20 6 0 0.113223 6.446074 8.689876 21 6 0 -0.136434 6.390225 10.070372 22 6 0 0.791620 5.836527 10.936614 23 6 0 2.000285 5.332172 10.431298 24 6 0 2.266020 5.388927 9.055297 25 6 0 1.327561 5.941765 8.198446 26 6 0 0.064787 9.660660 2.721673 27 6 0 1.178715 9.343560 1.941476 28 6 0 1.268011 9.807114 0.637622 29 6 0 0.279849 10.586575 0.055657 30 6 0 -0.838215 10.906152 0.819223 31 6 0 -0.925184 10.442521 2.122399 32 1 0 4.072091 11.779993 6.049631 33 1 0 0.833230 12.590781 3.554968 34 1 0 0.924620 7.912426 5.253778 35 1 0 -2.195299 8.953988 4.122928 36 1 0 -2.758061 7.030577 8.924560 37 1 0 -1.056241 6.796568 10.477470 38 1 0 0.589862 5.800345 12.001706 39 1 0 3.199562 4.997822 8.664777 40 1 0 1.527353 5.978218 7.133475 41 1 0 1.969319 8.733795 2.360424 42 1 0 0.382683 10.930703 -0.967426 43 1 0 -1.644248 11.508772 0.415539 44 1 0 -0.905932 11.039336 4.898010 45 1 0 -0.183683 10.027304 6.157022 46 1 0 -0.483701 6.467808 3.606229 47 1 0 -2.258541 6.501718 3.604674 48 1 0 -1.358301 7.409259 2.380322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.858791 0.000000 3 F 8.733916 5.422788 0.000000 4 O 4.672461 4.243974 4.800865 0.000000 5 N 5.469102 3.929086 5.576696 2.853716 0.000000 6 N 5.981124 5.228970 6.168613 3.097389 1.351476 7 N 7.656524 5.381491 5.593451 4.502100 2.192232 8 N 2.556145 5.225077 7.465168 2.797513 4.349683 9 N 9.344304 12.655850 13.272638 9.053675 10.099810 10 C 7.259444 5.897580 6.129305 4.073928 2.087883 11 C 6.608674 4.072729 5.209328 3.813459 1.344684 12 C 4.099414 3.047808 5.822852 2.424122 1.447658 13 C 4.048335 2.883057 4.885364 1.404955 2.499171 14 C 2.847365 2.969941 5.895344 2.441487 3.849202 15 C 3.701230 3.781622 5.644611 2.947350 5.057507 16 C 1.738305 4.180812 7.193159 2.958159 4.261074 17 C 1.713982 6.278794 9.568667 5.022072 5.924355 18 C 2.541661 6.301794 8.837058 4.117697 5.318751 19 C 8.184321 11.534954 12.360255 8.015650 9.099227 20 C 3.981086 7.589762 9.554541 4.796354 6.011728 21 C 4.697281 8.669563 10.906411 6.122850 7.005245 22 C 6.071492 9.898745 11.716025 7.008185 7.904452 23 C 6.760947 10.176610 11.313500 6.805418 7.939340 24 C 6.295424 9.281314 10.017908 5.644029 7.079072 25 C 4.980318 7.961471 9.069343 4.508560 6.066038 26 C 5.264710 2.373338 3.628235 2.360895 3.011581 27 C 6.439669 3.623066 2.348923 2.654424 3.639282 28 C 7.598751 4.077110 1.345680 4.040162 4.661218 29 C 7.824516 3.616628 2.354235 4.953076 5.149993 30 C 6.892752 2.343467 3.611144 4.801761 4.727922 31 C 5.575341 1.353721 4.069314 3.688374 3.700798 32 H 8.055173 6.972197 6.771068 4.799363 3.130487 33 H 6.774303 3.469489 5.021163 4.302887 2.134049 34 H 4.141839 4.770979 5.747977 0.978121 3.252787 35 H 2.842077 2.234157 6.222184 3.358673 4.125642 36 H 2.448598 7.185428 10.647857 6.088014 6.852250 37 H 4.422573 8.671098 11.422148 6.627872 7.266708 38 H 6.767088 10.753778 12.759979 8.030748 8.753523 39 H 7.120230 9.730890 9.870776 5.824425 7.401442 40 H 4.925851 7.356659 8.069313 3.654597 5.573040 41 H 6.597317 4.512935 2.588549 2.257577 3.743530 42 H 8.854569 4.503977 2.599741 5.997986 6.119399 43 H 7.317886 2.556366 4.510706 5.770926 5.468213 44 H 4.132214 2.367349 6.155730 3.364293 2.074896 45 H 3.529986 3.875092 6.761500 2.718439 2.045126 46 H 4.195611 4.636925 5.550699 2.614598 5.183650 47 H 3.439192 4.343725 6.620187 3.935395 5.960621 48 H 4.597529 3.457050 4.918963 3.337573 5.265922 6 7 8 9 10 6 N 0.000000 7 N 2.259108 0.000000 8 N 4.428876 6.415297 0.000000 9 N 9.111585 11.208689 7.631647 0.000000 10 C 1.321754 1.358532 5.727443 9.891321 0.000000 11 C 2.201923 1.323993 5.640419 11.278439 2.091353 12 C 2.436297 3.605464 3.327455 9.969282 3.478589 13 C 3.303706 4.411578 2.971665 10.011000 4.295826 14 C 4.619909 5.896783 2.482151 10.057039 5.736925 15 C 5.742072 6.933623 3.193417 10.402179 6.786194 16 C 4.724585 6.429503 1.305106 8.892801 5.995689 17 C 6.058550 8.047721 2.308141 7.755506 7.374477 18 C 5.241076 7.356690 1.379249 6.860026 6.550319 19 C 8.178531 10.332645 6.483790 1.163601 9.043777 20 C 5.605938 7.841761 2.463172 5.390715 6.835713 21 C 6.523678 8.766782 3.732138 4.828746 7.707801 22 C 7.231918 9.478353 4.877075 3.506124 8.309008 23 C 7.134931 9.352401 5.087939 2.591745 8.120520 24 C 6.304613 8.489308 4.252682 3.512802 7.294136 25 C 5.486504 7.695552 2.872644 4.833781 6.610466 26 C 4.024673 4.360569 4.440139 11.371462 4.652790 27 C 4.380098 4.442493 5.225591 11.586010 4.751860 28 C 5.469011 5.021576 6.573162 12.912988 5.602526 29 C 6.177049 5.503523 7.230082 13.979389 6.298094 30 C 5.933943 5.437030 6.688722 13.812676 6.226442 31 C 4.930353 4.888577 5.354765 12.573860 5.456862 32 H 2.102856 2.153127 6.354719 9.597644 1.082246 33 H 3.230585 2.151759 6.129776 12.223159 3.151033 34 H 3.276159 5.050340 1.947672 8.197493 4.415028 35 H 5.105877 6.133459 3.320136 10.943395 6.158737 36 H 6.935404 8.942121 3.352311 7.710376 8.235817 37 H 6.909913 9.098010 4.073064 5.630935 8.116138 38 H 8.067091 10.289194 5.834345 3.488531 9.111453 39 H 6.550767 8.630284 4.892677 3.500883 7.419955 40 H 5.072886 7.183627 2.529705 5.648580 6.175136 41 H 4.156871 4.493786 4.989264 10.804467 4.537739 42 H 7.124681 6.229773 8.305280 14.992098 7.123291 43 H 6.740730 6.124224 7.437998 14.709736 7.009257 44 H 3.261782 3.966219 4.020012 10.871592 4.125919 45 H 2.521567 4.190487 2.693716 9.107977 3.754407 46 H 5.639066 6.970160 3.017960 9.688706 6.670876 47 H 6.643165 7.921384 3.494205 10.591619 7.748528 48 H 6.085599 6.943227 4.198127 11.366757 6.986481 11 12 13 14 15 11 C 0.000000 12 C 2.525784 0.000000 13 C 3.380076 1.555006 0.000000 14 C 4.790165 2.544780 1.566970 0.000000 15 C 5.892220 3.919728 2.564388 1.534324 0.000000 16 C 5.440222 2.951390 2.526340 1.505483 2.485114 17 C 7.205141 4.769843 4.826901 3.917345 4.675636 18 C 6.649922 4.343352 4.274731 3.673923 4.362782 19 C 10.315173 8.890628 8.923877 8.922825 9.296285 20 C 7.352220 5.308533 5.285224 4.937959 5.503145 21 C 8.336397 6.350131 6.529712 6.148380 6.791381 22 C 9.207802 7.422389 7.594876 7.347388 7.912118 23 C 9.204129 7.606542 7.626714 7.546901 7.965761 24 C 8.323616 6.765281 6.597447 6.606157 6.908768 25 C 7.355883 5.573543 5.344263 5.244749 5.595968 26 C 3.294696 2.519280 1.525326 2.539149 3.016822 27 C 3.694670 3.579329 2.536880 3.636272 3.701191 28 C 4.362065 4.723828 3.811580 4.779633 4.693953 29 C 4.688294 5.092314 4.355682 5.125270 5.122157 30 C 4.377346 4.412165 3.851906 4.412197 4.646306 31 C 3.688744 3.129714 2.563983 3.111347 3.617711 32 H 3.136892 4.465505 5.222352 6.643010 7.636174 33 H 1.080863 2.860068 3.584102 4.860325 5.917022 34 H 4.405954 2.664150 1.921243 2.467607 3.036026 35 H 4.905866 2.753212 2.169673 1.093074 2.152510 36 H 8.126498 5.731340 5.887247 4.953352 5.672714 37 H 8.584260 6.511795 6.822926 6.313051 7.062934 38 H 10.042634 8.283432 8.555579 8.276285 8.888042 39 H 8.571716 7.221181 6.937952 7.082973 7.253739 40 H 6.815050 5.093364 4.631170 4.625179 4.828836 41 H 3.973836 3.814250 2.730260 3.885766 3.859885 42 H 5.521343 6.140595 5.439731 6.175730 6.086920 43 H 5.038644 5.098845 4.701043 5.080718 5.349902 44 H 2.729520 1.090361 2.191788 2.809005 4.232578 45 H 3.304330 1.090726 2.178128 2.738405 4.174057 46 H 6.080674 4.221156 2.791830 2.171044 1.092560 47 H 6.840346 4.709895 3.514506 2.169814 1.092634 48 H 5.877594 4.250907 2.830086 2.175055 1.092825 16 17 18 19 20 16 C 0.000000 17 C 2.434682 0.000000 18 C 2.229813 1.371700 0.000000 19 C 7.737427 6.607095 5.696462 0.000000 20 C 3.597332 2.534713 1.469383 4.227162 0.000000 21 C 4.721731 3.027752 2.502852 3.716381 1.404000 22 C 5.978184 4.404903 3.773939 2.451683 2.424789 23 C 6.325698 5.203799 4.268295 1.428174 2.798988 24 C 5.545931 4.943520 3.764920 2.450997 2.426031 25 C 4.163015 3.763173 2.487451 3.715954 1.403727 26 C 3.868414 6.251865 5.766869 10.310954 6.779038 27 C 4.896396 7.267810 6.594132 10.588782 7.421025 28 C 6.145616 8.553178 7.943839 11.934420 8.801644 29 C 6.580571 8.990085 8.569540 12.961408 9.577122 30 C 5.858062 8.196395 7.956700 12.745614 9.096413 31 C 4.512302 6.832958 6.597327 11.487684 7.757683 32 H 6.787228 7.987485 7.073131 8.845181 7.148023 33 H 5.708918 7.599949 7.186212 11.229282 8.040095 34 H 2.451291 4.228533 3.211537 7.132467 3.823000 35 H 2.117173 4.260000 4.328746 9.796229 5.698765 36 H 3.493718 1.080789 2.216135 6.603340 2.939556 37 H 4.828048 2.742607 2.730757 4.581810 2.164713 38 H 6.864321 5.067319 4.647135 2.677234 3.407692 39 H 6.187980 5.881984 4.634100 2.676628 3.409333 40 H 3.787815 4.034961 2.689527 4.589805 2.154307 41 H 4.930296 7.188638 6.339197 9.850404 6.981456 42 H 7.644553 10.055525 9.647439 13.988545 10.651197 43 H 6.492502 8.740394 8.644134 13.624786 9.858209 44 H 3.342216 5.084472 4.935709 9.777233 6.042763 45 H 2.539972 3.910939 3.477694 8.016443 4.396444 46 H 2.771934 4.802800 4.210290 8.619261 5.118619 47 H 2.693482 4.482307 4.413326 9.477114 5.611385 48 H 3.439584 5.708989 5.417831 10.276003 6.550083 21 22 23 24 25 21 C 0.000000 22 C 1.385006 0.000000 23 C 2.411496 1.403777 0.000000 24 C 2.793700 2.431780 1.402575 0.000000 25 C 2.418368 2.792109 2.410351 1.385831 0.000000 26 C 8.046093 9.090519 9.050982 7.950340 6.739423 27 C 8.748185 9.662382 9.425672 8.211443 7.123485 28 C 10.130369 11.048156 10.792471 9.558956 8.491792 29 C 10.866332 11.883607 11.756811 10.580829 9.432761 30 C 10.318423 11.433244 11.468145 10.387924 9.153615 31 C 8.956199 10.092224 10.183901 9.153560 7.889868 32 H 7.932694 8.364741 8.066336 7.289832 6.799615 33 H 9.046415 10.005518 10.066446 9.174595 8.125003 34 H 5.161639 6.051585 5.884003 4.755938 3.566082 35 H 6.795874 8.066385 8.397381 7.545945 6.172024 36 H 2.931870 4.251394 5.272257 5.287106 4.290112 37 H 1.084845 2.132389 3.389534 3.878330 3.406927 38 H 2.146046 1.084636 2.162096 3.414688 3.876723 39 H 3.878577 3.415092 2.161169 1.084883 2.147762 40 H 3.400486 3.876241 3.393623 2.141562 1.084163 41 H 8.328854 9.128646 8.758482 7.489826 6.503060 42 H 11.946481 12.954692 12.801996 11.606602 10.478336 43 H 11.031266 12.198395 12.318622 11.286634 10.019823 44 H 6.997120 8.149580 8.463752 7.698794 6.470441 45 H 5.342741 6.431044 6.714419 5.992961 4.810707 46 H 6.473929 7.467229 7.351288 6.198168 4.964459 47 H 6.805955 7.968896 8.130697 7.170721 5.854606 48 H 7.852914 8.961350 8.967308 7.859563 6.574037 26 27 28 29 30 26 C 0.000000 27 C 1.396459 0.000000 28 C 2.410906 1.386684 0.000000 29 C 2.830409 2.430918 1.386618 0.000000 30 C 2.446627 2.787321 2.382657 1.391125 0.000000 31 C 1.396595 2.380512 2.723676 2.396723 1.385924 32 H 5.623643 5.584333 6.406634 7.192571 7.227163 33 H 3.141734 3.642412 4.055705 4.070412 3.621603 34 H 3.194869 3.617188 5.001665 5.881094 5.633406 35 H 2.751524 4.036640 4.986952 5.033328 4.070269 36 H 7.304903 8.343354 9.622461 10.026538 9.187077 37 H 8.343388 9.183975 10.549320 11.169758 10.498475 38 H 10.064628 10.682197 12.068823 12.872925 12.375645 39 H 8.178592 8.256636 9.554863 10.671263 10.619075 40 H 5.929880 6.197090 7.544787 8.537491 8.351661 41 H 2.148679 1.082767 2.147531 3.405739 3.869972 42 H 3.914527 3.407991 2.149985 1.084296 2.164096 43 H 3.413879 3.871143 3.380268 2.163818 1.084343 44 H 2.753087 3.995310 4.939161 5.005942 4.081523 45 H 3.463782 4.482685 5.711364 6.144453 5.449118 46 H 3.358211 3.715505 4.799176 5.491249 5.252807 47 H 4.019510 4.759939 5.671474 5.977040 5.401399 48 H 2.685239 3.220334 3.960331 4.264146 3.864684 31 32 33 34 35 31 C 0.000000 32 H 6.494978 0.000000 33 H 3.123987 4.167846 0.000000 34 H 4.430427 5.049558 4.978083 0.000000 35 H 2.798399 7.139934 4.766637 3.478155 0.000000 36 H 7.827528 8.801883 8.523248 5.273940 5.203065 37 H 9.116873 8.410712 9.223017 5.697009 6.806771 38 H 11.020248 9.127393 10.840508 7.078664 8.931838 39 H 9.458382 7.321075 9.453185 5.030427 8.086048 40 H 7.145336 6.427364 7.550730 2.763641 5.637087 41 H 3.369650 5.226014 4.194517 3.183950 4.527576 42 H 3.390555 7.973213 4.838482 6.935926 6.038634 43 H 2.137128 8.030758 4.143025 6.552964 4.536001 44 H 2.839116 5.162898 2.689875 3.640750 2.571361 45 H 4.123156 4.603810 3.791597 2.552821 3.055510 46 H 4.265560 7.412474 6.263205 2.604747 3.062293 47 H 4.416436 8.597378 6.829218 3.852552 2.507233 48 H 3.074864 7.877582 5.747241 3.704275 2.474557 36 37 38 39 40 36 H 0.000000 37 H 2.315703 0.000000 38 H 4.710719 2.454670 0.000000 39 H 6.300226 4.963185 4.311574 0.000000 40 H 4.762376 4.304296 4.960867 2.470292 0.000000 41 H 8.266617 8.876559 10.171644 7.430738 5.529065 42 H 11.087230 12.253458 13.948544 11.658183 9.563576 43 H 9.679786 11.126234 13.107885 11.571728 9.261574 44 H 5.976089 7.010995 8.952481 8.218486 6.044262 45 H 4.823594 5.464914 7.254370 6.559793 4.502911 46 H 5.811547 6.902887 8.490116 6.427768 4.089683 47 H 5.369395 6.983394 8.894687 7.593236 5.201873 48 H 6.702969 8.125912 9.947611 8.129177 5.741720 41 42 43 44 45 41 H 0.000000 42 H 4.291667 0.000000 43 H 4.953881 2.520954 0.000000 44 H 4.474587 6.006303 4.567059 0.000000 45 H 4.552224 7.203795 6.106769 1.769453 0.000000 46 H 3.564272 6.448750 6.077721 4.769261 4.389370 47 H 4.940154 6.891740 5.968127 4.908386 4.821750 48 H 3.581598 5.161299 4.555013 4.440817 4.743137 46 47 48 46 H 0.000000 47 H 1.775165 0.000000 48 H 1.775980 1.770057 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319233 0.0724395 0.0651180 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5283453837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.023066 0.004802 -0.006476 Rot= 1.000000 -0.000080 0.000580 -0.000412 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1657 1466. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2250 201. Error on total polarization charges = 0.01062 SCF Done: E(RAPF) = -1794.20998821 A.U. after 10 cycles NFock= 10 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 -0.000097767 0.000669235 -0.000242154 2 9 -0.000015241 0.001166195 0.000179843 3 9 -0.000577507 0.000126259 0.000284808 4 8 -0.001059819 -0.000918168 0.001588988 5 7 0.001230911 -0.000324344 0.001214166 6 7 -0.000375659 -0.001595207 0.001015527 7 7 -0.000606247 0.000594456 -0.000783700 8 7 0.000110681 0.000085438 -0.000974951 9 7 -0.000210203 0.000402277 -0.000741059 10 6 -0.002716206 0.000204080 -0.001410212 11 6 0.001675068 0.000823260 0.000496658 12 6 0.001403586 0.000028986 -0.000461091 13 6 -0.001063747 -0.000016022 0.000031782 14 6 0.000290157 0.000038780 0.000608633 15 6 0.000154736 0.000004055 0.000191288 16 6 -0.000108468 -0.000808717 0.000102875 17 6 -0.000064672 -0.000167184 -0.000220615 18 6 0.000680414 -0.000144558 -0.000241377 19 6 0.000288070 -0.000736274 0.001470500 20 6 0.000416777 -0.000090579 0.000045805 21 6 0.000382813 -0.000232206 -0.000781381 22 6 0.000552773 -0.000154099 -0.000626421 23 6 0.000142522 0.000143055 -0.000290609 24 6 -0.000699893 0.000199069 0.000632481 25 6 -0.000762568 0.000266526 0.000199860 26 6 -0.000285960 -0.001026457 -0.000494498 27 6 0.000010650 0.000128154 0.000356612 28 6 0.000377310 0.000062962 -0.000158422 29 6 0.000302661 -0.000187547 -0.000135935 30 6 0.000018235 -0.000082747 0.000201217 31 6 0.000026864 -0.000001533 -0.000147862 32 1 -0.000281142 -0.000062957 -0.000151306 33 1 0.000252299 0.000170659 -0.000304687 34 1 0.000577948 0.001086243 -0.000135685 35 1 0.000222084 -0.000106025 0.000146522 36 1 0.000084354 -0.000022307 -0.000133969 37 1 -0.000115110 0.000137250 -0.000091612 38 1 0.000295878 -0.000112791 0.000025914 39 1 -0.000017744 0.000021196 0.000266909 40 1 -0.000175519 0.000153118 -0.000020074 41 1 0.000020393 0.000012970 0.000068449 42 1 0.000066172 -0.000033684 0.000093014 43 1 -0.000076904 0.000004326 0.000056397 44 1 -0.000427419 0.000449918 -0.000650742 45 1 0.000229966 -0.000006860 0.000070958 46 1 -0.000108772 -0.000006655 -0.000173399 47 1 -0.000160300 -0.000186520 -0.000005415 48 1 0.000193543 0.000044971 0.000027970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716206 RMS 0.000567477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002411969 RMS 0.000530833 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 5.45D-05 DEPred=-2.95D-04 R=-1.85D-01 Trust test=-1.85D-01 RLast= 1.87D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00209 0.00288 0.00314 0.00584 0.00773 Eigenvalues --- 0.01051 0.01168 0.01254 0.01450 0.01527 Eigenvalues --- 0.01690 0.01701 0.01706 0.01792 0.01832 Eigenvalues --- 0.02001 0.02061 0.02069 0.02131 0.02138 Eigenvalues --- 0.02169 0.02172 0.02173 0.02176 0.02199 Eigenvalues --- 0.02204 0.02209 0.02227 0.02233 0.02244 Eigenvalues --- 0.02255 0.02259 0.02260 0.02341 0.02455 Eigenvalues --- 0.02487 0.02523 0.02551 0.04184 0.04453 Eigenvalues --- 0.04798 0.05376 0.05435 0.05543 0.05618 Eigenvalues --- 0.05835 0.06617 0.07216 0.09559 0.12605 Eigenvalues --- 0.14938 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16058 0.16474 Eigenvalues --- 0.17422 0.17679 0.19580 0.21949 0.22106 Eigenvalues --- 0.22293 0.22680 0.23320 0.23513 0.23695 Eigenvalues --- 0.23724 0.24365 0.24622 0.24854 0.24992 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25878 0.27192 0.28228 0.29028 0.29219 Eigenvalues --- 0.30317 0.31375 0.33306 0.34065 0.34424 Eigenvalues --- 0.34490 0.34535 0.34570 0.34705 0.35112 Eigenvalues --- 0.35330 0.35415 0.35424 0.35450 0.35486 Eigenvalues --- 0.35500 0.35668 0.35799 0.35840 0.35928 Eigenvalues --- 0.36081 0.38445 0.41002 0.41592 0.42360 Eigenvalues --- 0.42831 0.43005 0.44291 0.45369 0.45899 Eigenvalues --- 0.46623 0.46644 0.46874 0.46887 0.47450 Eigenvalues --- 0.47698 0.48018 0.48215 0.49044 0.51622 Eigenvalues --- 0.52037 0.53617 0.54176 0.56191 0.59284 Eigenvalues --- 0.62368 0.63942 1.26062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.72331071D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38095 0.33907 0.27998 Iteration 1 RMS(Cart)= 0.11117585 RMS(Int)= 0.00114305 Iteration 2 RMS(Cart)= 0.00350189 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28492 -0.00046 0.00248 -0.00575 -0.00327 3.28165 R2 3.23896 0.00040 0.00162 -0.00246 -0.00084 3.23811 R3 2.55816 0.00039 0.00234 -0.00416 -0.00183 2.55634 R4 2.54297 -0.00065 -0.00450 0.00822 0.00372 2.54668 R5 2.65498 -0.00022 -0.00419 0.00790 0.00371 2.65869 R6 1.84838 -0.00074 -0.00372 0.00713 0.00341 1.85179 R7 2.55392 -0.00141 -0.00090 0.00032 -0.00057 2.55335 R8 2.54109 0.00110 0.00317 -0.00498 -0.00182 2.53927 R9 2.73568 -0.00080 -0.00455 0.00797 0.00341 2.73909 R10 2.49775 -0.00007 -0.00036 0.00062 0.00025 2.49800 R11 2.56725 -0.00016 -0.00047 0.00068 0.00022 2.56747 R12 2.50198 -0.00226 -0.00422 0.00617 0.00196 2.50394 R13 2.46629 -0.00055 -0.00175 0.00323 0.00148 2.46777 R14 2.60640 -0.00058 -0.00095 0.00139 0.00044 2.60684 R15 2.19889 -0.00077 -0.00087 0.00138 0.00051 2.19940 R16 2.04515 -0.00032 -0.00053 0.00051 -0.00002 2.04513 R17 2.04253 0.00012 0.00041 -0.00069 -0.00028 2.04225 R18 2.93854 -0.00038 -0.00043 0.00050 0.00007 2.93860 R19 2.06048 0.00074 0.00134 -0.00166 -0.00032 2.06016 R20 2.06117 0.00004 0.00095 -0.00183 -0.00089 2.06029 R21 2.96114 -0.00085 -0.00122 0.00222 0.00101 2.96215 R22 2.88245 -0.00024 0.00018 -0.00126 -0.00108 2.88136 R23 2.89945 0.00009 -0.00010 0.00037 0.00026 2.89972 R24 2.84495 -0.00148 -0.00210 0.00295 0.00084 2.84579 R25 2.06561 -0.00027 0.00074 -0.00160 -0.00086 2.06475 R26 2.06464 -0.00011 -0.00033 0.00046 0.00013 2.06477 R27 2.06478 0.00023 0.00051 -0.00061 -0.00010 2.06468 R28 2.06514 -0.00001 -0.00002 -0.00001 -0.00003 2.06511 R29 2.59214 0.00043 0.00020 -0.00021 -0.00001 2.59213 R30 2.04240 -0.00015 -0.00030 0.00035 0.00004 2.04244 R31 2.77673 0.00012 0.00008 0.00009 0.00017 2.77690 R32 2.69886 0.00064 0.00146 -0.00205 -0.00059 2.69827 R33 2.65318 -0.00067 -0.00144 0.00203 0.00059 2.65376 R34 2.65266 -0.00103 -0.00169 0.00216 0.00047 2.65313 R35 2.61728 0.00036 0.00001 0.00037 0.00038 2.61766 R36 2.05006 0.00011 0.00053 -0.00088 -0.00035 2.04971 R37 2.65275 -0.00091 -0.00125 0.00137 0.00013 2.65288 R38 2.04967 -0.00003 0.00019 -0.00042 -0.00023 2.04943 R39 2.65048 -0.00057 -0.00112 0.00152 0.00039 2.65088 R40 2.61884 0.00043 0.00016 0.00016 0.00033 2.61917 R41 2.05013 -0.00012 0.00004 -0.00027 -0.00022 2.04991 R42 2.04877 -0.00001 0.00009 -0.00019 -0.00010 2.04867 R43 2.63892 -0.00034 -0.00056 0.00061 0.00005 2.63897 R44 2.63918 0.00049 -0.00010 0.00061 0.00051 2.63970 R45 2.62045 -0.00023 0.00040 -0.00106 -0.00066 2.61980 R46 2.04613 0.00003 -0.00004 0.00016 0.00012 2.04626 R47 2.62033 -0.00034 0.00026 -0.00083 -0.00057 2.61976 R48 2.62885 0.00019 -0.00001 0.00027 0.00026 2.62910 R49 2.04902 -0.00009 -0.00008 0.00001 -0.00006 2.04896 R50 2.61902 -0.00012 -0.00045 0.00079 0.00033 2.61935 R51 2.04911 0.00004 0.00016 -0.00025 -0.00009 2.04902 A1 1.56547 -0.00082 -0.00162 0.00219 0.00058 1.56605 A2 1.85118 0.00008 0.00588 -0.01068 -0.00480 1.84638 A3 1.91129 0.00095 0.00021 0.00188 0.00208 1.91337 A4 2.11126 -0.00054 -0.00406 0.00643 0.00237 2.11363 A5 2.25996 -0.00041 0.00375 -0.00806 -0.00430 2.25565 A6 1.79254 -0.00208 -0.00219 -0.00057 -0.00276 1.78978 A7 1.78799 -0.00125 -0.00072 -0.00211 -0.00283 1.78516 A8 1.96011 -0.00018 0.00027 -0.00017 0.00011 1.96022 A9 2.00503 0.00213 0.00242 0.00067 0.00309 2.00812 A10 2.12422 -0.00110 -0.00098 -0.00090 -0.00188 2.12234 A11 2.15389 -0.00103 -0.00143 0.00022 -0.00121 2.15268 A12 1.92792 0.00025 0.00028 0.00013 0.00041 1.92833 A13 2.14452 0.00025 0.00038 0.00031 0.00069 2.14521 A14 2.21063 -0.00050 -0.00060 -0.00059 -0.00119 2.20944 A15 1.96570 0.00097 0.00062 0.00121 0.00184 1.96753 A16 1.90000 -0.00033 0.00319 -0.00733 -0.00415 1.89585 A17 1.85885 -0.00036 -0.00237 0.00325 0.00088 1.85972 A18 1.93156 -0.00048 -0.00357 0.00587 0.00231 1.93387 A19 1.91244 -0.00014 0.00064 -0.00151 -0.00087 1.91157 A20 1.89265 0.00034 0.00162 -0.00176 -0.00013 1.89251 A21 1.91743 -0.00012 0.00225 -0.00562 -0.00337 1.91406 A22 1.92606 -0.00097 -0.00365 0.00690 0.00326 1.92933 A23 1.87243 0.00056 -0.00051 0.00023 -0.00029 1.87214 A24 1.90586 0.00103 0.00142 0.00062 0.00205 1.90790 A25 1.91530 -0.00090 -0.00132 0.00141 0.00009 1.91539 A26 1.92662 0.00037 0.00178 -0.00361 -0.00183 1.92479 A27 1.94699 0.00051 -0.00184 0.00277 0.00094 1.94793 A28 1.93045 -0.00068 -0.00428 0.00875 0.00448 1.93492 A29 1.88456 0.00004 0.00179 -0.00353 -0.00176 1.88280 A30 1.91413 -0.00055 -0.00103 -0.00126 -0.00227 1.91186 A31 1.89998 -0.00017 0.00284 -0.00585 -0.00301 1.89697 A32 1.88626 0.00089 0.00282 -0.00129 0.00152 1.88779 A33 1.92587 0.00021 -0.00248 0.00513 0.00265 1.92852 A34 1.92410 0.00013 0.00241 -0.00392 -0.00151 1.92259 A35 1.93115 -0.00015 -0.00032 -0.00002 -0.00034 1.93081 A36 1.89638 -0.00012 0.00082 -0.00164 -0.00082 1.89556 A37 1.89741 -0.00012 -0.00157 0.00230 0.00073 1.89814 A38 1.88805 0.00005 0.00117 -0.00194 -0.00077 1.88728 A39 1.98086 0.00097 0.00086 -0.00092 -0.00006 1.98079 A40 2.13964 0.00144 -0.00142 0.00451 0.00307 2.14270 A41 2.16233 -0.00241 0.00069 -0.00415 -0.00348 2.15885 A42 1.92723 0.00042 0.00048 0.00004 0.00052 1.92775 A43 2.10607 -0.00019 0.00141 -0.00310 -0.00169 2.10438 A44 2.24958 -0.00023 -0.00190 0.00310 0.00120 2.25078 A45 1.99101 -0.00039 0.00002 -0.00124 -0.00122 1.98979 A46 2.08847 0.00019 -0.00054 0.00175 0.00120 2.08967 A47 2.20363 0.00020 0.00050 -0.00049 0.00001 2.20364 A48 2.11437 0.00021 0.00132 -0.00221 -0.00089 2.11347 A49 2.09307 0.00017 -0.00031 0.00110 0.00080 2.09387 A50 2.07575 -0.00038 -0.00102 0.00111 0.00009 2.07584 A51 2.10799 0.00027 0.00061 -0.00062 -0.00001 2.10798 A52 2.10000 -0.00029 -0.00158 0.00228 0.00070 2.10070 A53 2.07507 0.00002 0.00094 -0.00162 -0.00068 2.07439 A54 2.08913 0.00028 0.00143 -0.00218 -0.00074 2.08839 A55 2.09771 0.00018 0.00181 -0.00280 -0.00099 2.09671 A56 2.09631 -0.00046 -0.00325 0.00499 0.00174 2.09805 A57 2.09314 0.00013 0.00084 -0.00124 -0.00040 2.09274 A58 2.09364 0.00056 0.00220 -0.00323 -0.00103 2.09261 A59 2.09640 -0.00069 -0.00304 0.00446 0.00142 2.09783 A60 2.08797 0.00049 0.00237 -0.00355 -0.00117 2.08679 A61 2.09623 -0.00049 -0.00314 0.00479 0.00165 2.09788 A62 2.09898 -0.00000 0.00077 -0.00125 -0.00048 2.09850 A63 2.10910 0.00003 -0.00037 0.00079 0.00041 2.10951 A64 2.08430 -0.00024 -0.00211 0.00346 0.00134 2.08564 A65 2.08975 0.00022 0.00250 -0.00426 -0.00177 2.08798 A66 2.10227 -0.00127 -0.00158 0.00062 -0.00094 2.10133 A67 2.14018 0.00113 0.00067 0.00054 0.00123 2.14141 A68 2.04072 0.00013 0.00083 -0.00113 -0.00029 2.04043 A69 2.09530 0.00007 0.00029 -0.00060 -0.00031 2.09499 A70 2.08765 -0.00009 -0.00164 0.00296 0.00132 2.08897 A71 2.10023 0.00001 0.00135 -0.00237 -0.00102 2.09922 A72 2.06910 0.00005 0.00179 -0.00337 -0.00158 2.06753 A73 2.07682 -0.00009 -0.00033 0.00049 0.00016 2.07698 A74 2.13726 0.00005 -0.00147 0.00288 0.00141 2.13868 A75 2.06182 -0.00000 0.00120 -0.00234 -0.00114 2.06068 A76 2.10230 -0.00007 -0.00256 0.00478 0.00222 2.10452 A77 2.11907 0.00007 0.00137 -0.00245 -0.00108 2.11799 A78 2.08254 0.00012 -0.00021 0.00067 0.00046 2.08300 A79 2.11853 0.00003 0.00144 -0.00266 -0.00122 2.11732 A80 2.08211 -0.00015 -0.00123 0.00199 0.00076 2.08287 A81 2.08195 0.00076 0.00126 -0.00119 0.00007 2.08202 A82 2.05253 -0.00040 -0.00064 0.00069 0.00005 2.05258 A83 2.14871 -0.00037 -0.00062 0.00050 -0.00012 2.14859 A84 3.13273 0.00080 0.00661 0.00282 0.00942 3.14215 A85 3.14676 -0.00033 -0.00415 0.00329 -0.00086 3.14590 D1 0.00602 -0.00018 -0.00508 0.00831 0.00323 0.00925 D2 3.11957 -0.00033 0.00203 -0.01327 -0.01127 3.10830 D3 0.00268 0.00015 0.00357 -0.00487 -0.00130 0.00138 D4 -3.11477 0.00008 0.00402 -0.00656 -0.00254 -3.11731 D5 1.28241 -0.00012 -0.04212 0.06753 0.02541 1.30782 D6 -0.82000 -0.00070 -0.04301 0.06597 0.02296 -0.79703 D7 -2.91967 -0.00093 -0.04275 0.06622 0.02348 -2.89619 D8 0.00148 0.00008 0.00150 -0.00198 -0.00048 0.00099 D9 3.10712 0.00011 -0.00085 0.00435 0.00351 3.11063 D10 -0.00266 -0.00007 -0.00128 0.00120 -0.00008 -0.00273 D11 -3.12848 -0.00010 -0.00609 0.01053 0.00445 -3.12403 D12 -3.10431 -0.00011 0.00157 -0.00625 -0.00469 -3.10900 D13 0.05305 -0.00014 -0.00325 0.00308 -0.00017 0.05289 D14 -1.56983 -0.00011 -0.01228 0.02442 0.01213 -1.55770 D15 2.56436 0.00008 -0.01045 0.02137 0.01093 2.57529 D16 0.52696 0.00005 -0.01268 0.02539 0.01271 0.53966 D17 1.52786 -0.00004 -0.01529 0.03247 0.01718 1.54503 D18 -0.62114 0.00016 -0.01345 0.02942 0.01597 -0.60517 D19 -2.65854 0.00012 -0.01569 0.03344 0.01775 -2.64079 D20 0.00014 -0.00007 -0.00129 0.00220 0.00091 0.00104 D21 3.13254 0.00002 0.00000 0.00039 0.00039 3.13294 D22 -0.00166 0.00003 0.00056 -0.00151 -0.00095 -0.00261 D23 -3.13389 -0.00006 -0.00076 0.00034 -0.00042 -3.13432 D24 0.00253 0.00002 0.00044 0.00013 0.00058 0.00310 D25 3.12761 0.00007 0.00549 -0.00963 -0.00413 3.12348 D26 -0.01301 0.00015 0.00510 -0.00933 -0.00423 -0.01724 D27 -3.12613 0.00023 -0.00209 0.01242 0.01031 -3.11583 D28 0.01533 -0.00004 -0.00229 0.00552 0.00323 0.01855 D29 -3.13908 -0.00007 -0.00387 0.00706 0.00319 -3.13589 D30 0.93671 0.00030 -0.01836 0.02525 0.00689 0.94360 D31 3.05130 -0.00033 -0.02055 0.03065 0.01010 3.06140 D32 -1.11794 0.00022 -0.01829 0.02748 0.00918 -1.10876 D33 3.06798 0.00020 -0.01641 0.02090 0.00450 3.07248 D34 -1.10061 -0.00042 -0.01859 0.02630 0.00771 -1.09290 D35 1.01333 0.00012 -0.01633 0.02313 0.00680 1.02013 D36 -1.12890 0.00023 -0.01621 0.02143 0.00522 -1.12368 D37 0.98570 -0.00039 -0.01839 0.02682 0.00842 0.99412 D38 3.09964 0.00015 -0.01614 0.02365 0.00751 3.10715 D39 -1.02683 -0.00054 -0.01253 -0.07179 -0.08432 -1.11115 D40 1.10871 -0.00137 -0.01809 -0.06530 -0.08339 1.02532 D41 -3.11384 -0.00065 -0.01606 -0.06400 -0.08006 3.08929 D42 -3.13616 -0.00044 -0.01395 -0.06956 -0.08351 3.06352 D43 -1.00062 -0.00127 -0.01951 -0.06307 -0.08259 -1.08321 D44 1.06002 -0.00056 -0.01748 -0.06177 -0.07925 0.98077 D45 1.03998 -0.00022 -0.01434 -0.06945 -0.08378 0.95620 D46 -3.10766 -0.00105 -0.01990 -0.06296 -0.08286 3.09266 D47 -1.04702 -0.00034 -0.01787 -0.06166 -0.07952 -1.12655 D48 -0.03646 0.00032 0.01501 0.00905 0.02405 -0.01240 D49 3.10987 0.00070 0.02340 0.00160 0.02500 3.13487 D50 2.04602 0.00001 0.01667 0.00323 0.01989 2.06591 D51 -1.09084 0.00038 0.02506 -0.00422 0.02084 -1.07000 D52 -2.13578 0.00094 0.01871 0.00262 0.02133 -2.11445 D53 1.01055 0.00132 0.02711 -0.00483 0.02228 1.03283 D54 1.01384 -0.00042 -0.00859 0.01744 0.00884 1.02268 D55 3.10862 -0.00035 -0.00762 0.01617 0.00855 3.11717 D56 -1.08678 -0.00031 -0.00481 0.01122 0.00641 -1.08037 D57 -1.13105 0.00049 -0.00120 0.00530 0.00410 -1.12695 D58 0.96373 0.00056 -0.00023 0.00403 0.00380 0.96753 D59 3.05151 0.00060 0.00258 -0.00092 0.00166 3.05318 D60 3.09170 -0.00017 -0.00569 0.01101 0.00532 3.09702 D61 -1.09671 -0.00010 -0.00472 0.00974 0.00503 -1.09168 D62 0.99108 -0.00006 -0.00191 0.00479 0.00289 0.99396 D63 2.38796 -0.00006 -0.01157 0.01076 -0.00080 2.38716 D64 -0.78461 -0.00016 -0.00372 -0.01301 -0.01672 -0.80133 D65 -1.74058 -0.00026 -0.01745 0.01932 0.00186 -1.73871 D66 1.37003 -0.00036 -0.00960 -0.00445 -0.01405 1.35598 D67 0.32837 -0.00025 -0.01296 0.01082 -0.00215 0.32622 D68 -2.84421 -0.00036 -0.00511 -0.01295 -0.01807 -2.86227 D69 -0.01051 -0.00010 -0.00157 0.00081 -0.00075 -0.01125 D70 -3.13829 -0.00007 0.00015 -0.00086 -0.00072 -3.13901 D71 3.10440 -0.00002 -0.00199 0.00257 0.00058 3.10498 D72 -0.02339 0.00001 -0.00028 0.00089 0.00061 -0.02277 D73 2.85785 0.00005 -0.00006 0.00151 0.00144 2.85929 D74 -0.28410 0.00003 -0.00134 0.00343 0.00208 -0.28202 D75 -0.29825 0.00001 -0.00186 0.00325 0.00139 -0.29686 D76 2.84299 -0.00000 -0.00314 0.00517 0.00203 2.84502 D77 3.13106 -0.00002 -0.00255 0.00456 0.00201 3.13307 D78 -0.02796 -0.00005 -0.00460 0.00770 0.00310 -0.02487 D79 -0.01018 0.00000 -0.00129 0.00266 0.00138 -0.00880 D80 3.11398 -0.00003 -0.00334 0.00580 0.00246 3.11645 D81 -3.13450 0.00002 0.00267 -0.00458 -0.00192 -3.13641 D82 -0.00278 0.00005 0.00404 -0.00686 -0.00282 -0.00560 D83 0.00675 0.00001 0.00142 -0.00271 -0.00129 0.00546 D84 3.13846 0.00003 0.00279 -0.00498 -0.00219 3.13627 D85 0.00693 -0.00002 -0.00015 -0.00010 -0.00025 0.00668 D86 3.13917 -0.00002 -0.00056 0.00055 -0.00001 3.13916 D87 -3.11748 0.00002 0.00190 -0.00323 -0.00133 -3.11881 D88 0.01476 0.00001 0.00149 -0.00258 -0.00109 0.01367 D89 3.13805 0.00002 0.00167 -0.00300 -0.00134 3.13671 D90 -0.00016 0.00002 0.00149 -0.00248 -0.00099 -0.00115 D91 0.00581 0.00002 0.00205 -0.00362 -0.00157 0.00424 D92 -3.13240 0.00002 0.00187 -0.00309 -0.00122 -3.13362 D93 -3.14143 -0.00001 -0.00154 0.00296 0.00143 -3.14000 D94 0.00490 -0.00003 -0.00245 0.00423 0.00178 0.00668 D95 -0.00322 -0.00001 -0.00136 0.00244 0.00108 -0.00214 D96 -3.14008 -0.00004 -0.00227 0.00370 0.00143 -3.13865 D97 -0.00014 -0.00000 -0.00011 0.00018 0.00007 -0.00007 D98 -3.13182 -0.00002 -0.00146 0.00242 0.00096 -3.13087 D99 3.13671 0.00002 0.00080 -0.00108 -0.00028 3.13643 D100 0.00502 -0.00000 -0.00055 0.00116 0.00061 0.00563 D101 -3.13106 0.00008 0.00318 -0.00327 -0.00008 -3.13114 D102 0.01189 0.00017 0.00040 0.00309 0.00350 0.01539 D103 0.00606 -0.00027 -0.00474 0.00377 -0.00097 0.00509 D104 -3.13418 -0.00019 -0.00753 0.01014 0.00260 -3.13157 D105 -0.01291 0.00043 0.00024 0.00436 0.00461 -0.00830 D106 3.13142 -0.00012 -0.00409 0.00448 0.00041 3.13183 D107 3.13326 0.00080 0.00838 -0.00285 0.00553 3.13879 D108 -0.00559 0.00025 0.00405 -0.00273 0.00133 -0.00426 D109 3.13841 0.00013 0.00241 -0.00233 0.00008 3.13849 D110 -0.00262 0.00010 0.00233 -0.00255 -0.00021 -0.00284 D111 -0.00455 0.00004 0.00522 -0.00874 -0.00351 -0.00806 D112 3.13761 0.00002 0.00514 -0.00895 -0.00381 3.13380 D113 3.14045 0.00009 0.00101 -0.00021 0.00080 3.14125 D114 0.00176 -0.00008 -0.00153 0.00170 0.00017 0.00193 D115 -0.00171 0.00011 0.00109 0.00000 0.00110 -0.00061 D116 -3.14039 -0.00006 -0.00144 0.00191 0.00046 -3.13993 D117 0.00230 -0.00014 -0.00187 0.00112 -0.00075 0.00155 D118 -3.13705 -0.00026 -0.00272 0.00072 -0.00199 -3.13904 D119 3.14096 0.00002 0.00070 -0.00080 -0.00011 3.14085 D120 0.00161 -0.00009 -0.00015 -0.00120 -0.00135 0.00026 D121 -3.13749 -0.00058 -0.00500 0.00040 -0.00460 3.14110 D122 0.00141 -0.00004 -0.00075 0.00028 -0.00047 0.00095 D123 0.00191 -0.00047 -0.00417 0.00079 -0.00339 -0.00147 D124 3.14081 0.00008 0.00008 0.00067 0.00075 3.14156 Item Value Threshold Converged? Maximum Force 0.002412 0.000002 NO RMS Force 0.000531 0.000001 NO Maximum Displacement 0.428099 0.000006 NO RMS Displacement 0.111598 0.000004 NO Predicted change in Energy=-2.977398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968329 7.963821 6.726983 2 9 0 -1.989794 10.794482 2.751058 3 9 0 2.441606 9.282651 0.014930 4 8 0 1.082607 8.474521 4.544449 5 7 0 1.098047 11.284393 5.063105 6 7 0 2.117624 11.044508 5.916679 7 7 0 2.661657 12.708719 4.485248 8 7 0 -0.488822 7.385278 6.511857 9 7 0 3.773253 4.135111 11.943522 10 6 0 3.028404 11.920903 5.529645 11 6 0 1.438729 12.273326 4.219578 12 6 0 -0.119796 10.499917 5.112104 13 6 0 -0.055029 9.232949 4.212797 14 6 0 -1.358642 8.386354 4.415115 15 6 0 -1.400482 7.178551 3.469578 16 6 0 -1.475924 7.914567 5.840418 17 6 0 -2.185307 7.241785 8.069275 18 6 0 -0.864117 7.007542 7.784428 19 6 0 2.986291 4.626060 11.240485 20 6 0 0.124530 6.398933 8.685275 21 6 0 -0.110489 6.311307 10.067006 22 6 0 0.821615 5.727227 10.908926 23 6 0 2.019149 5.223813 10.376702 24 6 0 2.270469 5.310304 8.999328 25 6 0 1.327720 5.893601 8.167466 26 6 0 0.086055 9.645131 2.751608 27 6 0 1.213019 9.269901 2.017222 28 6 0 1.339383 9.659305 0.692712 29 6 0 0.377948 10.418501 0.043758 30 6 0 -0.752290 10.796247 0.761727 31 6 0 -0.877077 10.407337 2.086285 32 1 0 3.987331 11.998594 6.025282 33 1 0 0.772868 12.649092 3.455792 34 1 0 0.871056 8.033980 5.393815 35 1 0 -2.214011 9.030625 4.198146 36 1 0 -2.736948 7.014191 8.970412 37 1 0 -1.021720 6.715182 10.494827 38 1 0 0.630343 5.667129 11.974746 39 1 0 3.194596 4.918868 8.587647 40 1 0 1.516405 5.952021 7.101505 41 1 0 1.983504 8.670590 2.485948 42 1 0 0.508614 10.704163 -0.994004 43 1 0 -1.537969 11.388076 0.305505 44 1 0 -0.956159 11.137014 4.823803 45 1 0 -0.255807 10.202052 6.152025 46 1 0 -0.531483 6.536153 3.630836 47 1 0 -2.305169 6.592346 3.647442 48 1 0 -1.406821 7.505889 2.426963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.977766 0.000000 3 F 8.721145 5.423037 0.000000 4 O 4.629725 4.247130 4.797550 0.000000 5 N 5.507277 3.888487 5.594299 2.857380 0.000000 6 N 6.001178 5.191777 6.167637 3.091780 1.351174 7 N 7.696504 5.320499 5.636498 4.519439 2.192601 8 N 2.555180 5.293316 7.375465 2.743453 4.451980 9 N 9.344529 12.730331 13.059930 8.989792 10.276629 10 C 7.283744 5.845655 6.141399 4.078515 2.085446 11 C 6.654403 4.012268 5.256326 3.829266 1.343723 12 C 4.141710 3.026251 5.832983 2.422856 1.449463 13 C 4.052054 2.884160 4.884438 1.406919 2.502204 14 C 2.848571 2.994414 5.882760 2.446262 3.854068 15 C 3.699390 3.733432 5.578840 3.000102 5.063586 16 C 1.736576 4.254658 7.152272 2.922185 4.311063 17 C 1.713536 6.398696 9.510306 4.962187 6.013331 18 C 2.541725 6.398662 8.744656 4.054531 5.435728 19 C 8.183511 11.613838 12.165262 7.954343 9.276793 20 C 3.981151 7.681546 9.426535 4.729950 6.159186 21 C 4.696147 8.783720 10.788248 6.049927 7.157595 22 C 6.070804 10.006592 11.573441 6.937025 8.070448 23 C 6.760401 10.259358 11.136379 6.742358 8.112544 24 C 6.296801 9.341677 9.824878 5.591891 7.249701 25 C 4.981650 8.022594 8.898890 4.455052 6.224986 26 C 5.287691 2.372795 3.628969 2.361719 3.009040 27 C 6.432058 3.622274 2.349204 2.652642 3.653600 28 C 7.605490 4.075393 1.347647 4.038009 4.668991 29 C 7.866926 3.616219 2.355774 4.952960 5.144138 30 C 6.965469 2.342831 3.612430 4.802733 4.707854 31 C 5.646255 1.352754 4.070514 3.690353 3.678559 32 H 8.071740 6.920726 6.774212 4.800977 3.127912 33 H 6.830009 3.401254 5.094815 4.325292 2.133448 34 H 4.064867 4.773782 5.740923 0.979925 3.275068 35 H 2.846417 2.292493 6.263990 3.361081 4.098457 36 H 2.447101 7.316365 10.590750 6.025837 6.943260 37 H 4.420976 8.805896 11.332023 6.552135 7.407746 38 H 6.764927 10.873420 12.624969 7.955835 8.918698 39 H 7.121478 9.770696 9.648890 5.783651 7.572174 40 H 4.929548 7.393865 7.884708 3.617973 5.724010 41 H 6.557939 4.513126 2.586581 2.255546 3.775942 42 H 8.900127 4.502854 2.602902 5.997935 6.113319 43 H 7.416660 2.556801 4.511570 5.772769 5.440045 44 H 4.211898 2.341367 6.173226 3.365037 2.073342 45 H 3.563429 3.863193 6.766481 2.712935 2.046981 46 H 4.190773 4.586289 5.427456 2.682769 5.220397 47 H 3.435738 4.308237 6.554750 3.977968 5.966681 48 H 4.597628 3.355553 4.877004 3.408701 5.244110 6 7 8 9 10 6 N 0.000000 7 N 2.261540 0.000000 8 N 4.531860 6.509353 0.000000 9 N 9.316851 11.417892 7.630980 0.000000 10 C 1.321887 1.358647 5.823016 10.114899 0.000000 11 C 2.202508 1.325029 5.732626 11.460360 2.089867 12 C 2.439255 3.606693 3.434598 10.116070 3.479181 13 C 3.302329 4.419908 2.981232 10.020370 4.297295 14 C 4.626543 5.903437 2.480941 10.054170 5.742943 15 C 5.771567 6.936520 3.182660 10.384498 6.807996 16 C 4.766123 6.476107 1.305890 8.893033 6.036247 17 C 6.132665 8.137916 2.307423 7.756652 7.451621 18 C 5.355031 7.471217 1.379481 6.859601 6.661597 19 C 8.384150 10.538880 6.484568 1.163873 9.264460 20 C 5.763585 7.993162 2.464310 5.390198 6.991613 21 C 6.677791 8.931276 3.733046 4.831210 7.868155 22 C 7.407809 9.663882 4.878585 3.509614 8.495187 23 C 7.333621 9.547034 5.089094 2.591733 8.328480 24 C 6.512080 8.675626 4.255199 3.508235 7.504211 25 C 5.676428 7.860277 2.875060 4.830271 6.795499 26 C 4.012879 4.361743 4.424578 11.333448 4.642633 27 C 4.378733 4.473832 5.162345 11.465265 4.760310 28 C 5.460245 5.042882 6.509683 12.767974 5.600315 29 C 6.157074 5.494294 7.196390 13.878526 6.275116 30 C 5.905216 5.401592 6.690899 13.779834 6.188016 31 C 4.903686 4.855309 5.373013 12.575036 5.422213 32 H 2.101876 2.152532 6.446346 9.844073 1.082235 33 H 3.230948 2.151943 6.216039 12.390793 3.149376 34 H 3.300090 5.087723 1.876193 8.156139 4.447558 35 H 5.076627 6.114159 3.322154 10.945513 6.132659 36 H 7.009679 9.038212 3.352054 7.714350 8.315888 37 H 7.039743 9.252285 4.073949 5.634470 8.255669 38 H 8.235798 10.478683 5.835042 3.496561 9.295144 39 H 6.768855 8.820174 4.894859 3.494427 7.642480 40 H 5.262955 7.335487 2.534333 5.642664 6.354875 41 H 4.174134 4.556707 4.896159 10.640465 4.573887 42 H 7.103681 6.219007 8.267275 14.872454 7.098436 43 H 6.705719 6.070520 7.459351 14.705715 6.958973 44 H 3.263599 3.958973 4.140465 11.049181 4.121825 45 H 2.529485 4.192031 2.849208 9.304973 3.758704 46 H 5.706848 7.001910 3.003851 9.664187 6.728582 47 H 6.673251 7.923465 3.483208 10.574033 7.770664 48 H 6.092753 6.917982 4.188512 11.347256 6.984998 11 12 13 14 15 11 C 0.000000 12 C 2.524001 0.000000 13 C 3.387513 1.555042 0.000000 14 C 4.792919 2.547093 1.567502 0.000000 15 C 5.880505 3.920398 2.565769 1.534464 0.000000 16 C 5.488270 3.008914 2.531052 1.505930 2.483605 17 C 7.298644 4.860722 4.834795 3.917435 4.666600 18 C 6.763115 4.460046 4.285278 3.673955 4.351421 19 C 10.496131 9.039194 8.936524 8.922104 9.281487 20 C 7.495203 5.444752 5.297826 4.938007 5.489715 21 C 8.493419 6.488112 6.542999 6.148786 6.778071 22 C 9.379745 7.567560 7.608991 7.348064 7.898604 23 C 9.377777 7.754247 7.639969 7.546632 7.951304 24 C 8.486547 6.910569 6.611049 6.606629 6.895243 25 C 7.503268 5.713903 5.357486 5.245045 5.582503 26 C 3.300313 2.518923 1.524753 2.537504 2.968045 27 C 3.731203 3.587147 2.535716 3.625464 3.648762 28 C 4.391099 4.729360 3.810139 4.770328 4.622984 29 C 4.690747 5.093379 4.355902 5.123878 5.039477 30 C 4.351903 4.406091 3.852266 4.418427 4.565122 31 C 3.660029 3.120517 2.564566 3.120854 3.551409 32 H 3.135509 4.466365 5.222506 6.649838 7.667657 33 H 1.080713 2.856427 3.595623 4.861540 5.886464 34 H 4.435441 2.672451 1.920928 2.460402 3.097472 35 H 4.884473 2.716593 2.168491 1.092619 2.150074 36 H 8.225886 5.821195 5.894954 4.953109 5.663244 37 H 8.736448 6.641641 6.836487 6.314208 7.050695 38 H 10.219488 8.427004 8.569286 8.276367 8.873924 39 H 8.732190 7.362927 6.950588 7.082758 7.239858 40 H 6.947692 5.226684 4.645270 4.626939 4.817001 41 H 4.035091 3.829753 2.730179 3.869422 3.826888 42 H 5.523479 6.141756 5.439939 6.173934 5.999846 43 H 4.996435 5.089542 4.702192 5.092288 5.267861 44 H 2.718783 1.090190 2.193359 2.809831 4.207229 45 H 3.300906 1.090257 2.177172 2.744059 4.200876 46 H 6.094547 4.251478 2.799714 2.173139 1.092629 47 H 6.827711 4.710648 3.515045 2.168802 1.092580 48 H 5.834301 4.222631 2.828300 2.174923 1.092811 16 17 18 19 20 16 C 0.000000 17 C 2.433858 0.000000 18 C 2.230735 1.371696 0.000000 19 C 7.738629 6.606362 5.695738 0.000000 20 C 3.598863 2.534798 1.469474 4.226328 0.000000 21 C 4.722172 3.026811 2.502571 3.715799 1.404312 22 C 5.979374 4.404439 3.774041 2.451189 2.425229 23 C 6.327209 5.203257 4.267880 1.427864 2.798466 24 C 5.549447 4.944649 3.765930 2.450179 2.426684 25 C 4.166519 3.764120 2.488319 3.714965 1.403978 26 C 3.869803 6.262007 5.760988 10.279274 6.763704 27 C 4.866638 7.231128 6.534020 10.477516 7.340995 28 C 6.121187 8.525345 7.885410 11.802601 8.717050 29 C 6.580865 9.003928 8.549581 12.873326 9.533990 30 C 5.883947 8.251545 7.980296 12.722130 9.104275 31 C 4.545991 6.894081 6.635330 11.495572 7.785705 32 H 6.823534 8.056463 7.179258 9.085961 7.304314 33 H 5.758406 7.698961 7.296842 11.396041 8.175105 34 H 2.392077 4.138480 3.127208 7.090254 3.750253 35 H 2.118352 4.264553 4.333186 9.799892 5.703413 36 H 3.492524 1.080812 2.216777 6.603928 2.940731 37 H 4.827872 2.741268 2.730673 4.580895 2.165267 38 H 6.864206 5.065583 4.646384 2.678331 3.407638 39 H 6.191545 5.882856 4.634745 2.677065 3.409608 40 H 3.794201 4.037665 2.692098 4.588017 2.155313 41 H 4.877672 7.112947 6.240879 9.695655 6.859145 42 H 7.643923 10.069176 9.623423 13.883982 10.600518 43 H 6.534859 8.825356 8.693529 13.629659 9.893231 44 H 3.418747 5.216963 5.081959 9.955363 6.207115 45 H 2.611201 4.020198 3.638635 8.215553 4.585382 46 H 2.770243 4.788819 4.193469 8.598253 5.098681 47 H 2.691664 4.470877 4.400418 9.461509 5.596483 48 H 3.438527 5.701883 5.407893 10.260167 6.537344 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411206 1.403843 0.000000 24 C 2.794799 2.433016 1.402783 0.000000 25 C 2.418920 2.792745 2.409857 1.386003 0.000000 26 C 8.041645 9.079254 9.023689 7.911789 6.704270 27 C 8.677786 9.579464 9.322102 8.096074 7.016984 28 C 10.059254 10.959030 10.673112 9.422346 8.369744 29 C 10.843114 11.843005 11.681098 10.482249 9.347268 30 C 10.349629 11.451541 11.453412 10.348465 9.121807 31 C 9.003168 10.130547 10.197454 9.147511 7.887694 32 H 8.091533 8.555804 8.288924 7.518363 6.995243 33 H 9.200870 10.171716 10.226778 9.318338 8.254962 34 H 5.076392 5.978294 5.834751 4.730380 3.533116 35 H 6.801692 8.072300 8.401549 7.550014 6.175783 36 H 2.931697 4.251762 5.272908 5.289451 4.292082 37 H 1.084661 2.131998 3.388956 3.879267 3.407562 38 H 2.145523 1.084513 2.163112 3.416203 3.877242 39 H 3.879558 3.416550 2.162263 1.084764 2.147529 40 H 3.401480 3.876818 3.392633 2.140595 1.084107 41 H 8.211180 8.997774 8.610781 7.334712 6.357780 42 H 11.917484 12.905332 12.712549 11.491934 10.380028 43 H 11.094963 12.249301 12.332082 11.270585 10.010588 44 H 7.175917 8.333967 8.640202 7.861087 6.624921 45 H 5.521420 6.619138 6.914201 6.198258 5.013213 46 H 6.453842 7.446867 7.330394 6.178540 4.944747 47 H 6.790170 7.953261 8.115144 7.157010 5.840955 48 H 7.840775 8.948366 8.952290 7.844682 6.559769 26 27 28 29 30 26 C 0.000000 27 C 1.396484 0.000000 28 C 2.410411 1.386337 0.000000 29 C 2.831211 2.431293 1.386318 0.000000 30 C 2.446941 2.787192 2.381700 1.391262 0.000000 31 C 1.396867 2.380552 2.722919 2.397317 1.386101 32 H 5.610319 5.586333 6.396890 7.162609 7.184334 33 H 3.160912 3.698938 4.110276 4.095543 3.607926 34 H 3.192693 3.611899 4.996136 5.878112 5.632194 35 H 2.785748 4.069178 5.030895 5.089537 4.130741 36 H 7.318792 8.308869 9.598615 10.048734 9.253396 37 H 8.352796 9.131836 10.503529 11.175799 10.557506 38 H 10.059176 10.605270 11.988515 12.844754 12.407712 39 H 8.127726 8.125800 9.393804 10.544074 10.553034 40 H 5.882734 6.078676 7.405938 8.429550 8.294956 41 H 2.149563 1.082833 2.146659 3.405480 3.869875 42 H 3.915318 3.408926 2.151027 1.084263 2.163551 43 H 3.414489 3.870991 3.379013 2.163175 1.084293 44 H 2.757882 4.008533 4.951671 5.014472 4.081439 45 H 3.462639 4.485861 5.713432 6.144870 5.445630 46 H 3.289398 3.622211 4.678332 5.363470 5.140909 47 H 3.979946 4.712172 5.605303 5.901281 5.330250 48 H 2.628770 3.184836 3.896981 4.165137 3.745381 31 32 33 34 35 31 C 0.000000 32 H 6.458348 0.000000 33 H 3.102150 4.166317 0.000000 34 H 4.430411 5.082134 5.006479 0.000000 35 H 2.853539 7.113643 4.750352 3.455513 0.000000 36 H 7.897073 8.873218 8.630293 5.181671 5.207110 37 H 9.184580 8.542943 9.379758 5.598407 6.814032 38 H 11.069035 9.314125 11.015475 6.997755 8.937503 39 H 9.432366 7.570777 9.589425 5.030241 8.088714 40 H 7.122572 6.620029 7.661255 2.768977 5.641215 41 H 3.370304 5.255266 4.270213 3.177814 4.547569 42 H 3.390638 7.940239 4.863462 6.932926 6.096871 43 H 2.137710 7.976059 4.105415 6.553187 4.600789 44 H 2.834199 5.159842 2.673456 3.645881 2.531899 45 H 4.118054 4.609539 3.783630 2.558366 3.004072 46 H 4.182241 7.482735 6.252999 2.705310 3.061884 47 H 4.362432 8.630017 6.796706 3.900838 2.501357 48 H 2.969021 7.888547 5.679971 3.777541 2.472542 36 37 38 39 40 36 H 0.000000 37 H 2.314142 0.000000 38 H 4.709484 2.453138 0.000000 39 H 6.302388 4.964010 4.313667 0.000000 40 H 4.765714 4.305709 4.961325 2.468268 0.000000 41 H 8.189909 8.774801 10.044357 7.264495 5.377003 42 H 11.110318 12.257534 13.913123 11.510524 9.441174 43 H 9.780033 11.221619 13.175811 11.525698 9.223097 44 H 6.112549 7.191482 9.141806 8.370223 6.179454 45 H 4.925629 5.621815 7.433361 6.763842 4.701596 46 H 5.796867 6.883804 8.469113 6.408530 4.071928 47 H 5.357088 6.967712 8.877908 7.579814 5.190857 48 H 6.695351 8.115661 9.934346 8.112937 5.728097 41 42 43 44 45 41 H 0.000000 42 H 4.291944 0.000000 43 H 4.953770 2.518921 0.000000 44 H 4.493377 6.014965 4.562516 0.000000 45 H 4.560704 7.204318 6.101836 1.768848 0.000000 46 H 3.491669 6.312151 5.967579 4.771943 4.457713 47 H 4.905190 6.809364 5.895436 4.884430 4.847968 48 H 3.585291 5.059729 4.425964 4.374129 4.740276 46 47 48 46 H 0.000000 47 H 1.774654 0.000000 48 H 1.776489 1.769509 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2270957 0.0718917 0.0653867 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5924019950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.034172 -0.002918 0.000480 Rot= 0.999999 -0.000169 -0.000523 0.000977 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2482 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2812 374. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21001220 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000522142 0.000978666 -0.000256613 2 9 -0.000864573 0.000554856 0.000662281 3 9 -0.001735670 0.000575488 0.000821104 4 8 -0.002810918 0.000553439 0.000374992 5 7 -0.000682736 -0.001758495 0.001415752 6 7 -0.000258299 -0.000859845 0.000346131 7 7 -0.001640124 -0.000596477 -0.000505516 8 7 -0.000543258 0.001037175 0.000735460 9 7 -0.000890902 0.000736932 -0.000821558 10 6 -0.001467820 0.000327102 -0.000855781 11 6 0.002485247 0.001916600 0.000339138 12 6 0.001784478 -0.000014744 -0.000391785 13 6 0.001142593 -0.000252503 0.000370038 14 6 0.000821692 0.000011465 0.000286682 15 6 -0.000168139 -0.000368284 0.000300156 16 6 0.000580746 -0.000756837 -0.000711950 17 6 -0.000034461 -0.000255062 -0.000053605 18 6 0.000480727 -0.000021390 -0.000287561 19 6 0.001395834 -0.001299158 0.001432689 20 6 0.000500842 -0.000061716 0.000159963 21 6 0.000623980 -0.000388646 -0.000957846 22 6 0.000371660 0.000012734 -0.001244642 23 6 0.000054217 0.000156002 0.000058406 24 6 -0.001271591 0.000430233 0.000818422 25 6 -0.000772125 0.000214880 0.000243412 26 6 0.000086535 -0.000096836 -0.000819732 27 6 -0.000240599 0.000001116 0.000330908 28 6 0.001753862 -0.000444722 -0.001077637 29 6 0.000038392 -0.000109787 -0.000015244 30 6 0.000102627 -0.000118502 0.000228549 31 6 0.000873918 0.000066751 -0.000440889 32 1 -0.000197888 -0.000027227 -0.000141680 33 1 0.000168958 0.000043174 -0.000420313 34 1 0.001383967 -0.000606221 -0.000859632 35 1 -0.000280771 0.000453612 -0.000163104 36 1 0.000163189 -0.000091793 -0.000110466 37 1 -0.000192575 0.000258352 -0.000135118 38 1 0.000439270 -0.000183381 0.000091777 39 1 0.000072900 -0.000021512 0.000385264 40 1 -0.000313173 0.000327228 -0.000148627 41 1 -0.000043570 0.000242437 0.000220346 42 1 0.000213941 -0.000097811 0.000103734 43 1 -0.000174808 0.000023747 0.000134551 44 1 -0.000453525 0.000302860 -0.000633850 45 1 -0.000056790 -0.000404599 0.000867943 46 1 0.000157152 0.000217991 0.000016307 47 1 -0.000153836 -0.000387054 0.000071840 48 1 0.000073568 -0.000220237 0.000237304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002810918 RMS 0.000720430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002796523 RMS 0.000524313 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.40D-05 DEPred=-2.98D-04 R= 8.06D-02 Trust test= 8.06D-02 RLast= 2.63D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Eigenvalues --- 0.00240 0.00312 0.00444 0.00600 0.00800 Eigenvalues --- 0.01072 0.01168 0.01267 0.01482 0.01563 Eigenvalues --- 0.01693 0.01704 0.01751 0.01792 0.01858 Eigenvalues --- 0.02001 0.02069 0.02078 0.02131 0.02138 Eigenvalues --- 0.02171 0.02173 0.02175 0.02178 0.02204 Eigenvalues --- 0.02209 0.02211 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02267 0.02343 0.02467 Eigenvalues --- 0.02488 0.02523 0.02547 0.04179 0.04491 Eigenvalues --- 0.04901 0.05367 0.05457 0.05542 0.05635 Eigenvalues --- 0.05902 0.06621 0.07251 0.09600 0.12588 Eigenvalues --- 0.15467 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16053 0.16400 0.16489 Eigenvalues --- 0.17646 0.18742 0.20252 0.21895 0.22078 Eigenvalues --- 0.22291 0.22694 0.23221 0.23519 0.23696 Eigenvalues --- 0.23728 0.24304 0.24616 0.24936 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25170 Eigenvalues --- 0.26074 0.27240 0.27983 0.29027 0.29154 Eigenvalues --- 0.30278 0.31039 0.33342 0.34208 0.34423 Eigenvalues --- 0.34487 0.34567 0.34654 0.34673 0.35294 Eigenvalues --- 0.35392 0.35415 0.35443 0.35455 0.35497 Eigenvalues --- 0.35513 0.35678 0.35809 0.35868 0.35959 Eigenvalues --- 0.36091 0.39228 0.41112 0.41623 0.42365 Eigenvalues --- 0.42843 0.42948 0.44356 0.45370 0.46227 Eigenvalues --- 0.46624 0.46674 0.46875 0.46887 0.47495 Eigenvalues --- 0.47735 0.48022 0.48266 0.49227 0.51801 Eigenvalues --- 0.52006 0.53642 0.54170 0.56370 0.59406 Eigenvalues --- 0.62782 0.63855 1.26307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.60724441D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31410 0.23294 0.17502 0.27795 Iteration 1 RMS(Cart)= 0.06536044 RMS(Int)= 0.00035799 Iteration 2 RMS(Cart)= 0.00116772 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28165 0.00015 0.00419 0.00000 0.00419 3.28584 R2 3.23811 0.00048 0.00198 0.00000 0.00198 3.24009 R3 2.55634 0.00119 0.00321 0.00000 0.00321 2.55955 R4 2.54668 -0.00199 -0.00630 0.00000 -0.00630 2.54038 R5 2.65869 -0.00124 -0.00603 0.00000 -0.00603 2.65266 R6 1.85179 -0.00077 -0.00527 0.00000 -0.00527 1.84652 R7 2.55335 -0.00099 -0.00048 0.00000 -0.00048 2.55287 R8 2.53927 0.00150 0.00397 0.00000 0.00397 2.54324 R9 2.73909 -0.00186 -0.00613 0.00000 -0.00613 2.73296 R10 2.49800 -0.00009 -0.00048 0.00000 -0.00048 2.49752 R11 2.56747 -0.00036 -0.00055 0.00000 -0.00055 2.56692 R12 2.50394 -0.00267 -0.00500 0.00000 -0.00500 2.49894 R13 2.46777 -0.00072 -0.00240 0.00000 -0.00240 2.46537 R14 2.60684 -0.00084 -0.00107 0.00000 -0.00107 2.60577 R15 2.19940 -0.00141 -0.00109 0.00000 -0.00109 2.19831 R16 2.04513 -0.00024 -0.00047 0.00000 -0.00047 2.04466 R17 2.04225 0.00021 0.00052 0.00000 0.00052 2.04278 R18 2.93860 -0.00085 -0.00033 0.00000 -0.00033 2.93828 R19 2.06016 0.00069 0.00135 0.00000 0.00135 2.06151 R20 2.06029 0.00095 0.00138 0.00000 0.00138 2.06166 R21 2.96215 -0.00092 -0.00132 0.00000 -0.00132 2.96083 R22 2.88136 0.00002 0.00070 0.00000 0.00070 2.88207 R23 2.89972 0.00022 -0.00026 0.00000 -0.00026 2.89946 R24 2.84579 -0.00110 -0.00207 0.00000 -0.00207 2.84372 R25 2.06475 0.00052 0.00126 0.00000 0.00126 2.06601 R26 2.06477 0.00000 -0.00038 0.00000 -0.00038 2.06439 R27 2.06468 0.00035 0.00052 0.00000 0.00052 2.06520 R28 2.06511 -0.00029 -0.00000 0.00000 -0.00000 2.06511 R29 2.59213 0.00014 0.00011 0.00000 0.00012 2.59225 R30 2.04244 -0.00016 -0.00030 0.00000 -0.00030 2.04214 R31 2.77690 -0.00014 -0.00002 0.00000 -0.00002 2.77689 R32 2.69827 0.00095 0.00166 0.00000 0.00166 2.69993 R33 2.65376 -0.00104 -0.00165 0.00000 -0.00165 2.65212 R34 2.65313 -0.00137 -0.00178 0.00000 -0.00178 2.65135 R35 2.61766 0.00024 -0.00022 0.00000 -0.00022 2.61744 R36 2.04971 0.00021 0.00069 0.00000 0.00069 2.05040 R37 2.65288 -0.00104 -0.00119 0.00000 -0.00119 2.65169 R38 2.04943 0.00002 0.00031 0.00000 0.00031 2.04974 R39 2.65088 -0.00077 -0.00125 0.00000 -0.00125 2.64963 R40 2.61917 0.00038 -0.00005 0.00000 -0.00005 2.61911 R41 2.04991 -0.00008 0.00017 0.00000 0.00017 2.05008 R42 2.04867 0.00011 0.00014 0.00000 0.00014 2.04881 R43 2.63897 -0.00050 -0.00056 0.00000 -0.00056 2.63841 R44 2.63970 -0.00010 -0.00044 0.00000 -0.00044 2.63925 R45 2.61980 0.00008 0.00076 0.00000 0.00076 2.62056 R46 2.04626 -0.00007 -0.00010 0.00000 -0.00010 2.04616 R47 2.61976 -0.00018 0.00060 0.00000 0.00060 2.62036 R48 2.62910 0.00025 -0.00016 0.00000 -0.00016 2.62895 R49 2.04896 -0.00010 -0.00003 0.00000 -0.00003 2.04893 R50 2.61935 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1.93387 -0.00046 -0.00439 0.00000 -0.00439 1.92948 A19 1.91157 -0.00024 0.00096 0.00000 0.00096 1.91253 A20 1.89251 0.00029 0.00152 0.00000 0.00152 1.89403 A21 1.91406 0.00083 0.00419 0.00000 0.00420 1.91826 A22 1.92933 -0.00009 -0.00429 0.00000 -0.00429 1.92504 A23 1.87214 -0.00057 -0.00076 0.00000 -0.00076 1.87138 A24 1.90790 -0.00128 -0.00005 0.00000 -0.00005 1.90786 A25 1.91539 0.00003 -0.00109 0.00000 -0.00109 1.91430 A26 1.92479 0.00111 0.00201 0.00000 0.00201 1.92680 A27 1.94793 0.00079 -0.00208 0.00000 -0.00207 1.94586 A28 1.93492 -0.00112 -0.00534 0.00000 -0.00533 1.92959 A29 1.88280 0.00008 0.00209 0.00000 0.00209 1.88489 A30 1.91186 0.00023 0.00072 0.00000 0.00074 1.91260 A31 1.89697 0.00006 0.00410 0.00000 0.00410 1.90107 A32 1.88779 -0.00004 0.00076 0.00000 0.00076 1.88855 A33 1.92852 -0.00041 -0.00391 0.00000 -0.00391 1.92461 A34 1.92259 0.00029 0.00311 0.00000 0.00311 1.92569 A35 1.93081 0.00022 -0.00008 0.00000 -0.00008 1.93073 A36 1.89556 0.00002 0.00126 0.00000 0.00125 1.89681 A37 1.89814 -0.00003 -0.00183 0.00000 -0.00182 1.89632 A38 1.88728 -0.00009 0.00151 0.00000 0.00152 1.88879 A39 1.98079 0.00033 0.00054 0.00000 0.00055 1.98135 A40 2.14270 -0.00032 -0.00347 0.00000 -0.00345 2.13925 A41 2.15885 0.00001 0.00334 0.00000 0.00336 2.16221 A42 1.92775 0.00014 0.00007 0.00000 0.00007 1.92783 A43 2.10438 0.00006 0.00233 0.00000 0.00233 2.10671 A44 2.25078 -0.00019 -0.00243 0.00000 -0.00243 2.24835 A45 1.98979 -0.00018 0.00068 0.00000 0.00068 1.99047 A46 2.08967 -0.00030 -0.00115 0.00000 -0.00115 2.08852 A47 2.20364 0.00048 0.00045 0.00000 0.00045 2.20409 A48 2.11347 0.00046 0.00170 0.00000 0.00170 2.11518 A49 2.09387 -0.00014 -0.00073 0.00000 -0.00073 2.09314 A50 2.07584 -0.00032 -0.00097 0.00000 -0.00097 2.07487 A51 2.10798 0.00024 0.00054 0.00000 0.00055 2.10853 A52 2.10070 -0.00038 -0.00184 0.00000 -0.00184 2.09886 A53 2.07439 0.00014 0.00126 0.00000 0.00126 2.07565 A54 2.08839 0.00045 0.00174 0.00000 0.00174 2.09013 A55 2.09671 0.00027 0.00222 0.00000 0.00222 2.09893 A56 2.09805 -0.00072 -0.00396 0.00000 -0.00396 2.09408 A57 2.09274 0.00038 0.00102 0.00000 0.00102 2.09376 A58 2.09261 0.00064 0.00256 0.00000 0.00256 2.09517 A59 2.09783 -0.00102 -0.00358 0.00000 -0.00358 2.09425 A60 2.08679 0.00072 0.00283 0.00000 0.00283 2.08962 A61 2.09788 -0.00075 -0.00381 0.00000 -0.00381 2.09407 A62 2.09850 0.00003 0.00099 0.00000 0.00099 2.09949 A63 2.10951 -0.00007 -0.00058 0.00000 -0.00058 2.10893 A64 2.08564 -0.00042 -0.00269 0.00000 -0.00269 2.08296 A65 2.08798 0.00049 0.00328 0.00000 0.00328 2.09126 A66 2.10133 -0.00020 -0.00076 0.00000 -0.00075 2.10058 A67 2.14141 -0.00017 -0.00027 0.00000 -0.00026 2.14115 A68 2.04043 0.00037 0.00097 0.00000 0.00097 2.04141 A69 2.09499 -0.00008 0.00041 0.00000 0.00041 2.09540 A70 2.08897 -0.00018 -0.00228 0.00000 -0.00228 2.08669 A71 2.09922 0.00025 0.00187 0.00000 0.00188 2.10109 A72 2.06753 0.00031 0.00257 0.00000 0.00257 2.07009 A73 2.07698 -0.00017 -0.00039 0.00000 -0.00039 2.07659 A74 2.13868 -0.00014 -0.00217 0.00000 -0.00218 2.13650 A75 2.06068 0.00008 0.00178 0.00000 0.00178 2.06246 A76 2.10452 -0.00028 -0.00366 0.00000 -0.00366 2.10086 A77 2.11799 0.00020 0.00188 0.00000 0.00188 2.11986 A78 2.08300 -0.00001 -0.00050 0.00000 -0.00050 2.08250 A79 2.11732 0.00022 0.00205 0.00000 0.00205 2.11936 A80 2.08287 -0.00020 -0.00155 0.00000 -0.00155 2.08132 A81 2.08202 0.00011 0.00101 0.00000 0.00101 2.08303 A82 2.05258 0.00011 -0.00052 0.00000 -0.00052 2.05205 A83 2.14859 -0.00022 -0.00049 0.00000 -0.00049 2.14810 A84 3.14215 -0.00003 -0.00212 0.00000 -0.00212 3.14003 A85 3.14590 -0.00028 -0.00184 0.00000 -0.00184 3.14407 D1 0.00925 -0.00041 -0.00571 0.00000 -0.00571 0.00354 D2 3.10830 0.00007 0.00856 0.00000 0.00857 3.11686 D3 0.00138 0.00033 0.00336 0.00000 0.00336 0.00474 D4 -3.11731 0.00017 0.00488 0.00000 0.00488 -3.11244 D5 1.30782 -0.00020 -0.05222 0.00000 -0.05222 1.25560 D6 -0.79703 0.00091 -0.05213 0.00000 -0.05213 -0.84917 D7 -2.89619 -0.00003 -0.05163 0.00000 -0.05163 -2.94783 D8 0.00099 0.00006 0.00147 0.00000 0.00147 0.00247 D9 3.11063 0.00010 -0.00299 0.00000 -0.00300 3.10763 D10 -0.00273 -0.00000 -0.00109 0.00000 -0.00109 -0.00382 D11 -3.12403 -0.00018 -0.00797 0.00000 -0.00797 -3.13200 D12 -3.10900 -0.00003 0.00419 0.00000 0.00419 -3.10481 D13 0.05289 -0.00021 -0.00269 0.00000 -0.00269 0.05019 D14 -1.55770 -0.00003 -0.01805 0.00000 -0.01805 -1.57575 D15 2.57529 0.00009 -0.01605 0.00000 -0.01605 2.55924 D16 0.53966 -0.00006 -0.01904 0.00000 -0.01904 0.52062 D17 1.54503 0.00001 -0.02374 0.00000 -0.02374 1.52130 D18 -0.60517 0.00014 -0.02173 0.00000 -0.02173 -0.62690 D19 -2.64079 -0.00002 -0.02472 0.00000 -0.02472 -2.66552 D20 0.00104 -0.00011 -0.00145 0.00000 -0.00145 -0.00041 D21 3.13294 0.00003 -0.00024 0.00000 -0.00024 3.13270 D22 -0.00261 0.00010 0.00082 0.00000 0.00083 -0.00179 D23 -3.13432 -0.00003 -0.00041 0.00000 -0.00041 -3.13473 D24 0.00310 -0.00006 0.00018 0.00000 0.00018 0.00329 D25 3.12348 0.00013 0.00738 0.00000 0.00738 3.13086 D26 -0.01724 0.00037 0.00640 0.00000 0.00639 -0.01084 D27 -3.11583 -0.00011 -0.00792 0.00000 -0.00790 -3.12373 D28 0.01855 -0.00012 -0.00377 0.00000 -0.00377 0.01479 D29 -3.13589 -0.00016 -0.00511 0.00000 -0.00511 -3.14100 D30 0.94360 -0.00007 -0.02283 0.00000 -0.02282 0.92077 D31 3.06140 -0.00047 -0.02551 0.00000 -0.02551 3.03589 D32 -1.10876 0.00011 -0.02374 0.00000 -0.02374 -1.13249 D33 3.07248 0.00003 -0.01931 0.00000 -0.01930 3.05318 D34 -1.09290 -0.00037 -0.02199 0.00000 -0.02199 -1.11489 D35 1.02013 0.00021 -0.02022 0.00000 -0.02022 0.99991 D36 -1.12368 -0.00005 -0.01955 0.00000 -0.01955 -1.14323 D37 0.99412 -0.00045 -0.02223 0.00000 -0.02224 0.97188 D38 3.10715 0.00013 -0.02046 0.00000 -0.02046 3.08669 D39 -1.11115 0.00089 0.05021 0.00000 0.05021 -1.06093 D40 1.02532 0.00094 0.04595 0.00000 0.04595 1.07126 D41 3.08929 0.00030 0.04508 0.00000 0.04508 3.13437 D42 3.06352 0.00074 0.04774 0.00000 0.04774 3.11126 D43 -1.08321 0.00079 0.04348 0.00000 0.04348 -1.03973 D44 0.98077 0.00015 0.04261 0.00000 0.04261 1.02338 D45 0.95620 0.00083 0.04785 0.00000 0.04786 1.00406 D46 3.09266 0.00088 0.04359 0.00000 0.04359 3.13625 D47 -1.12655 0.00024 0.04272 0.00000 0.04272 -1.08382 D48 -0.01240 -0.00012 -0.00742 0.00000 -0.00742 -0.01982 D49 3.13487 0.00010 -0.00174 0.00000 -0.00174 3.13314 D50 2.06591 0.00056 -0.00344 0.00000 -0.00344 2.06247 D51 -1.07000 0.00079 0.00225 0.00000 0.00225 -1.06775 D52 -2.11445 -0.00030 -0.00292 0.00000 -0.00292 -2.11737 D53 1.03283 -0.00008 0.00276 0.00000 0.00277 1.03560 D54 1.02268 -0.00055 -0.01244 0.00000 -0.01244 1.01024 D55 3.11717 -0.00060 -0.01139 0.00000 -0.01139 3.10578 D56 -1.08037 -0.00039 -0.00756 0.00000 -0.00756 -1.08793 D57 -1.12695 0.00018 -0.00476 0.00000 -0.00476 -1.13172 D58 0.96753 0.00013 -0.00371 0.00000 -0.00371 0.96382 D59 3.05318 0.00035 0.00012 0.00000 0.00012 3.05330 D60 3.09702 0.00006 -0.00850 0.00000 -0.00850 3.08852 D61 -1.09168 0.00001 -0.00745 0.00000 -0.00745 -1.09913 D62 0.99396 0.00023 -0.00362 0.00000 -0.00361 0.99035 D63 2.38716 -0.00042 -0.00988 0.00000 -0.00988 2.37728 D64 -0.80133 0.00011 0.00579 0.00000 0.00579 -0.79554 D65 -1.73871 -0.00003 -0.01560 0.00000 -0.01560 -1.75432 D66 1.35598 0.00051 0.00007 0.00000 0.00007 1.35605 D67 0.32622 0.00015 -0.00981 0.00000 -0.00981 0.31641 D68 -2.86227 0.00068 0.00586 0.00000 0.00586 -2.85641 D69 -0.01125 -0.00019 -0.00058 0.00000 -0.00058 -0.01184 D70 -3.13901 -0.00014 0.00088 0.00000 0.00088 -3.13813 D71 3.10498 -0.00002 -0.00217 0.00000 -0.00217 3.10281 D72 -0.02277 0.00003 -0.00071 0.00000 -0.00071 -0.02349 D73 2.85929 0.00008 -0.00112 0.00000 -0.00112 2.85817 D74 -0.28202 0.00007 -0.00267 0.00000 -0.00267 -0.28469 D75 -0.29686 0.00003 -0.00264 0.00000 -0.00265 -0.29951 D76 2.84502 0.00001 -0.00419 0.00000 -0.00419 2.84083 D77 3.13307 -0.00004 -0.00348 0.00000 -0.00348 3.12959 D78 -0.02487 -0.00008 -0.00599 0.00000 -0.00599 -0.03085 D79 -0.00880 -0.00002 -0.00195 0.00000 -0.00195 -0.01075 D80 3.11645 -0.00007 -0.00446 0.00000 -0.00446 3.11199 D81 -3.13641 0.00004 0.00352 0.00000 0.00352 -3.13289 D82 -0.00560 0.00010 0.00525 0.00000 0.00525 -0.00035 D83 0.00546 0.00003 0.00202 0.00000 0.00202 0.00747 D84 3.13627 0.00008 0.00374 0.00000 0.00374 3.14001 D85 0.00668 -0.00001 0.00002 0.00000 0.00002 0.00670 D86 3.13916 -0.00002 -0.00052 0.00000 -0.00052 3.13864 D87 -3.11881 0.00004 0.00253 0.00000 0.00253 -3.11628 D88 0.01367 0.00003 0.00199 0.00000 0.00199 0.01566 D89 3.13671 0.00004 0.00225 0.00000 0.00225 3.13896 D90 -0.00115 0.00004 0.00188 0.00000 0.00188 0.00074 D91 0.00424 0.00004 0.00275 0.00000 0.00275 0.00699 D92 -3.13362 0.00004 0.00239 0.00000 0.00239 -3.13123 D93 -3.14000 -0.00003 -0.00218 0.00000 -0.00218 3.14100 D94 0.00668 -0.00006 -0.00322 0.00000 -0.00322 0.00346 D95 -0.00214 -0.00003 -0.00182 0.00000 -0.00182 -0.00396 D96 -3.13865 -0.00006 -0.00286 0.00000 -0.00286 -3.14150 D97 -0.00007 -0.00000 -0.00014 0.00000 -0.00014 -0.00021 D98 -3.13087 -0.00005 -0.00184 0.00000 -0.00184 -3.13271 D99 3.13643 0.00002 0.00088 0.00000 0.00088 3.13732 D100 0.00563 -0.00002 -0.00081 0.00000 -0.00081 0.00482 D101 -3.13114 0.00005 0.00255 0.00000 0.00256 -3.12858 D102 0.01539 0.00000 -0.00247 0.00000 -0.00248 0.01291 D103 0.00509 -0.00016 -0.00282 0.00000 -0.00281 0.00228 D104 -3.13157 -0.00021 -0.00784 0.00000 -0.00785 -3.13942 D105 -0.00830 0.00004 -0.00329 0.00000 -0.00329 -0.01159 D106 3.13183 -0.00006 -0.00343 0.00000 -0.00343 3.12840 D107 3.13879 0.00026 0.00222 0.00000 0.00222 3.14101 D108 -0.00426 0.00016 0.00208 0.00000 0.00208 -0.00219 D109 3.13849 0.00007 0.00179 0.00000 0.00179 3.14028 D110 -0.00284 0.00005 0.00185 0.00000 0.00185 -0.00099 D111 -0.00806 0.00012 0.00685 0.00000 0.00685 -0.00121 D112 3.13380 0.00010 0.00692 0.00000 0.00691 3.14071 D113 3.14125 0.00005 0.00012 0.00000 0.00012 3.14136 D114 0.00193 -0.00004 -0.00137 0.00000 -0.00137 0.00056 D115 -0.00061 0.00006 0.00006 0.00000 0.00005 -0.00056 D116 -3.13993 -0.00002 -0.00143 0.00000 -0.00143 -3.14136 D117 0.00155 -0.00007 -0.00085 0.00000 -0.00085 0.00070 D118 -3.13904 -0.00009 -0.00057 0.00000 -0.00057 -3.13961 D119 3.14085 0.00002 0.00065 0.00000 0.00065 3.14150 D120 0.00026 -0.00000 0.00093 0.00000 0.00093 0.00118 D121 3.14110 -0.00015 -0.00038 0.00000 -0.00038 3.14071 D122 0.00095 -0.00004 -0.00025 0.00000 -0.00025 0.00070 D123 -0.00147 -0.00012 -0.00066 0.00000 -0.00066 -0.00213 D124 3.14156 -0.00002 -0.00052 0.00000 -0.00052 3.14104 Item Value Threshold Converged? Maximum Force 0.002797 0.000002 NO RMS Force 0.000524 0.000001 NO Maximum Displacement 0.272562 0.000006 NO RMS Displacement 0.065578 0.000004 NO Predicted change in Energy=-2.265548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.970766 7.950316 6.688189 2 9 0 -2.011701 10.801029 2.790280 3 9 0 2.385867 9.378056 -0.045948 4 8 0 1.082316 8.428581 4.470447 5 7 0 1.117866 11.206119 5.093384 6 7 0 2.117351 10.936407 5.961292 7 7 0 2.717746 12.606722 4.560088 8 7 0 -0.486185 7.380188 6.493299 9 7 0 3.766702 4.223278 11.988494 10 6 0 3.050475 11.800366 5.601343 11 6 0 1.494264 12.199430 4.267006 12 6 0 -0.108149 10.439299 5.114096 13 6 0 -0.055308 9.197761 4.179534 14 6 0 -1.353976 8.344017 4.378190 15 6 0 -1.373650 7.125509 3.445980 16 6 0 -1.472957 7.887779 5.807251 17 6 0 -2.188430 7.254766 8.046111 18 6 0 -0.864862 7.022947 7.770164 19 6 0 2.982969 4.701780 11.274309 20 6 0 0.123812 6.434048 8.683973 21 6 0 -0.112022 6.368896 10.065923 22 6 0 0.819245 5.799328 10.918451 23 6 0 2.017830 5.287348 10.398567 24 6 0 2.269388 5.354333 9.020825 25 6 0 1.328249 5.923125 8.177226 26 6 0 0.065548 9.651819 2.728593 27 6 0 1.184572 9.301703 1.970606 28 6 0 1.295404 9.730870 0.656612 29 6 0 0.324406 10.508742 0.044373 30 6 0 -0.797187 10.863837 0.786878 31 6 0 -0.905750 10.434012 2.099834 32 1 0 4.001628 11.854360 6.114265 33 1 0 0.852489 12.592963 3.491250 34 1 0 0.909627 7.999141 5.331002 35 1 0 -2.213996 8.979171 4.149678 36 1 0 -2.740336 7.037172 8.949362 37 1 0 -1.023609 6.781973 10.485033 38 1 0 0.629011 5.756131 11.985441 39 1 0 3.196060 4.958384 8.619057 40 1 0 1.517570 5.968246 7.110657 41 1 0 1.962604 8.694387 2.415853 42 1 0 0.444913 10.825823 -0.985448 43 1 0 -1.589445 11.468988 0.360216 44 1 0 -0.938184 11.091224 4.838229 45 1 0 -0.250704 10.114502 6.145810 46 1 0 -0.493211 6.502365 3.618938 47 1 0 -2.268574 6.524477 3.625440 48 1 0 -1.378268 7.441294 2.399800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923419 0.000000 3 F 8.722418 5.422882 0.000000 4 O 4.644845 4.245516 4.795683 0.000000 5 N 5.464482 3.906735 5.600212 2.846758 0.000000 6 N 5.944245 5.207948 6.211883 3.095659 1.350919 7 N 7.653110 5.362874 5.634713 4.487708 2.192193 8 N 2.556594 5.267039 7.416328 2.766090 4.378412 9 N 9.347595 12.698972 13.164583 9.022834 10.164593 10 C 7.229071 5.875916 6.180711 4.064666 2.084738 11 C 6.622204 4.053151 5.230361 3.798735 1.345824 12 C 4.106992 3.025637 5.828586 2.423732 1.446221 13 C 4.043435 2.885822 4.883292 1.403729 2.498992 14 C 2.846947 2.998494 5.884613 2.439504 3.848783 15 C 3.707156 3.787677 5.603704 2.962988 5.056973 16 C 1.738791 4.228402 7.167384 2.934098 4.270053 17 C 1.714582 6.342789 9.534882 4.986080 5.938298 18 C 2.542738 6.355185 8.786660 4.081107 5.347456 19 C 8.187334 11.581291 12.262639 7.987118 9.164544 20 C 3.982291 7.639801 9.486602 4.759274 6.054183 21 C 4.699191 8.728548 10.841791 6.080961 7.045388 22 C 6.073389 9.954819 11.639573 6.968424 7.953236 23 C 6.763461 10.223690 11.223068 6.773857 7.999173 24 C 6.295994 9.317398 9.920196 5.618370 7.141022 25 C 4.980790 7.998024 8.981965 4.480848 6.120814 26 C 5.271880 2.374753 3.627245 2.358852 3.019182 27 C 6.430293 3.624363 2.348496 2.649906 3.658277 28 C 7.599375 4.078569 1.344314 4.035679 4.678977 29 C 7.844998 3.617021 2.352920 4.948902 5.158336 30 C 6.930983 2.343632 3.610122 4.799134 4.725524 31 C 5.611243 1.354455 4.068681 3.687000 3.694931 32 H 8.011568 6.951152 6.833081 4.791710 3.127059 33 H 6.811158 3.450503 5.019825 4.284125 2.135555 34 H 4.111179 4.779121 5.743892 0.977136 3.222504 35 H 2.841703 2.282116 6.238681 3.357337 4.117182 36 H 2.449456 7.254779 10.614768 6.050567 6.865450 37 H 4.424078 8.737182 11.369509 6.581905 7.295811 38 H 6.770061 10.815514 12.686971 7.988905 8.800103 39 H 7.121071 9.758684 9.760750 5.806991 7.468833 40 H 4.924657 7.380867 7.974819 3.635024 5.627119 41 H 6.568458 4.513673 2.589792 2.250981 3.767168 42 H 8.878069 4.504630 2.597305 5.993317 6.127780 43 H 7.371048 2.555324 4.509997 5.768569 5.459076 44 H 4.173612 2.330396 6.151378 3.362640 2.075005 45 H 3.518041 3.851235 6.769914 2.725089 2.042600 46 H 4.201803 4.633680 5.476320 2.630144 5.186025 47 H 3.450583 4.364902 6.579197 3.945645 5.961594 48 H 4.602764 3.441152 4.888911 3.364044 5.259276 6 7 8 9 10 6 N 0.000000 7 N 2.261372 0.000000 8 N 4.439383 6.427996 0.000000 9 N 9.171348 11.250052 7.632188 0.000000 10 C 1.321632 1.358356 5.730752 9.935841 0.000000 11 C 2.203196 1.322381 5.666008 11.331565 2.088421 12 C 2.432634 3.604210 3.376873 10.045433 3.473733 13 C 3.304240 4.410858 2.973674 10.016642 4.294297 14 C 4.612679 5.897683 2.481071 10.055773 5.730763 15 C 5.747767 6.929968 3.184119 10.383676 6.787693 16 C 4.712555 6.433182 1.304619 8.893277 5.984328 17 C 6.036613 8.053965 2.307508 7.758602 7.354284 18 C 5.242211 7.370089 1.378913 6.861767 6.546555 19 C 8.236990 10.374932 6.485904 1.163298 9.087190 20 C 5.626582 7.863640 2.462992 5.392403 6.845826 21 C 6.533012 8.788189 3.731803 4.831610 7.709392 22 C 7.255899 9.506508 4.877011 3.509477 8.322408 23 C 7.184092 9.388875 5.089321 2.592039 8.154700 24 C 6.367370 8.526215 4.252724 3.511167 7.338548 25 C 5.537692 7.725597 2.872423 4.833353 6.644035 26 C 4.038615 4.372640 4.431447 11.354002 4.666770 27 C 4.412245 4.469808 5.190221 11.524577 4.786143 28 C 5.501687 5.052792 6.539624 12.839488 5.640342 29 C 6.197378 5.524607 7.213429 13.929052 6.322948 30 C 5.939222 5.443300 6.692964 13.798634 6.233833 31 C 4.929747 4.889094 5.366974 12.577386 5.457033 32 H 2.101556 2.151713 6.348413 9.633025 1.081986 33 H 3.231898 2.149834 6.162578 12.277924 3.148309 34 H 3.237807 5.009332 1.918939 8.169591 4.370999 35 H 5.086579 6.135931 3.321842 10.946885 6.146636 36 H 6.908670 8.948535 3.351284 7.713356 8.211622 37 H 6.898491 9.112102 4.071931 5.635104 8.101410 38 H 8.083365 10.316457 5.834797 3.492098 9.118825 39 H 6.630542 8.671857 4.893150 3.495585 7.479339 40 H 5.134530 7.212155 2.527794 5.647726 6.216225 41 H 4.197706 4.524859 4.934496 10.718257 4.580166 42 H 7.146081 6.252226 8.286797 14.931546 7.150140 43 H 6.737658 6.122520 7.453199 14.710727 7.007717 44 H 3.259069 3.967357 4.088440 10.974102 4.122454 45 H 2.513416 4.187765 2.766346 9.218624 3.746514 46 H 5.653528 6.961262 3.005424 9.663880 6.675062 47 H 6.645124 7.920269 3.483356 10.566965 7.747999 48 H 6.092569 6.937278 4.190022 11.347661 6.990362 11 12 13 14 15 11 C 0.000000 12 C 2.526529 0.000000 13 C 3.379178 1.554868 0.000000 14 C 4.794689 2.546341 1.566806 0.000000 15 C 5.885889 3.919861 2.563271 1.534329 0.000000 16 C 5.455923 2.975470 2.524925 1.504834 2.483247 17 C 7.231429 4.802659 4.824506 3.916175 4.673519 18 C 6.680836 4.393036 4.275257 3.672866 4.355221 19 C 10.369826 8.967851 8.932010 8.923645 9.281020 20 C 7.391033 5.370276 5.287738 4.936761 5.491547 21 C 8.378706 6.410053 6.531100 6.147671 6.781432 22 C 9.255197 7.488653 7.597842 7.346656 7.899707 23 C 9.254569 7.680366 7.633192 7.547003 7.951066 24 C 8.369884 6.839012 6.604109 6.604623 6.891131 25 C 7.396579 5.642856 5.349674 5.242874 5.579487 26 C 3.301252 2.518119 1.525124 2.539008 2.994692 27 C 3.710281 3.584241 2.535245 3.627375 3.668385 28 C 4.378159 4.726627 3.810460 4.774172 4.657503 29 C 4.696555 5.088617 4.354585 5.126887 5.089262 30 C 4.375597 4.402252 3.851792 4.422333 4.623660 31 C 3.684210 3.118008 2.564512 3.124083 3.602393 32 H 3.133419 4.460157 5.221057 6.634679 7.640379 33 H 1.080991 2.862643 3.581233 4.869157 5.903457 34 H 4.372221 2.652788 1.921892 2.480058 3.087053 35 H 4.912742 2.738005 2.169933 1.093285 2.153471 36 H 8.155072 5.762998 5.884623 4.952318 5.671230 37 H 8.622782 6.562092 6.821507 6.312104 7.056119 38 H 10.091532 8.348105 8.558347 8.276453 8.877401 39 H 8.617959 7.296778 6.946444 7.081687 7.234598 40 H 6.849419 5.159411 4.636291 4.621303 4.809186 41 H 3.991420 3.822728 2.726889 3.869526 3.827941 42 H 5.529575 6.136751 5.438551 6.177700 6.052855 43 H 5.030489 5.084671 4.700982 5.095587 5.332384 44 H 2.733353 1.090902 2.190559 2.816321 4.225504 45 H 3.304806 1.090985 2.178265 2.734284 4.181408 46 H 6.068492 4.228855 2.787684 2.170037 1.092427 47 H 6.839272 4.712681 3.514543 2.171140 1.092856 48 H 5.863255 4.238943 2.828931 2.174747 1.092810 16 17 18 19 20 16 C 0.000000 17 C 2.434153 0.000000 18 C 2.229516 1.371758 0.000000 19 C 7.739160 6.609263 5.698478 0.000000 20 C 3.597018 2.535135 1.469464 4.229110 0.000000 21 C 4.721804 3.029171 2.503010 3.717316 1.403441 22 C 5.978310 4.406217 3.774278 2.452131 2.424745 23 C 6.326771 5.205517 4.269745 1.428743 2.800368 24 C 5.545318 4.943061 3.764565 2.452186 2.425439 25 C 4.162139 3.762644 2.486974 3.717755 1.403033 26 C 3.867424 6.253181 5.761429 10.297742 6.769343 27 C 4.876626 7.244229 6.559556 10.533394 7.376852 28 C 6.131060 8.536562 7.912157 11.869083 8.756723 29 C 6.581088 8.996139 8.558795 12.918987 9.554374 30 C 5.875179 8.225413 7.970150 12.737611 9.101394 31 C 4.533208 6.863752 6.617377 11.495722 7.772426 32 H 6.767504 7.950164 7.054593 8.878239 7.142874 33 H 5.736752 7.647895 7.230732 11.286528 8.088732 34 H 2.432267 4.186152 3.170374 7.105929 3.782781 35 H 2.118448 4.261034 4.330692 9.801269 5.701125 36 H 3.493228 1.080652 2.215426 6.604214 2.938968 37 H 4.827667 2.743844 2.730161 4.582884 2.163664 38 H 6.865292 5.069734 4.648123 2.675534 3.408004 39 H 6.187676 5.881698 4.634018 2.676119 3.408886 40 H 3.785066 4.032945 2.687625 4.592095 2.152872 41 H 4.894413 7.141666 6.281474 9.770071 6.912280 42 H 7.645331 10.062604 9.635254 13.937262 10.624900 43 H 6.519879 8.785866 8.671772 13.631563 9.877794 44 H 3.389254 5.154806 5.015226 9.880463 6.132444 45 H 2.562581 3.942590 3.545903 8.127465 4.486454 46 H 2.769113 4.799973 4.200216 8.598293 5.102937 47 H 2.692934 4.481303 4.404273 9.455481 5.596467 48 H 3.437882 5.707187 5.411045 10.260713 6.539237 21 22 23 24 25 21 C 0.000000 22 C 1.385089 0.000000 23 C 2.411777 1.403213 0.000000 24 C 2.791538 2.429387 1.402121 0.000000 25 C 2.416664 2.790829 2.411243 1.385975 0.000000 26 C 8.040244 9.082044 9.038170 7.932054 6.721992 27 C 8.707276 9.615821 9.372294 8.152554 7.068066 28 C 10.090533 10.999505 10.731845 9.490142 8.429688 29 C 10.851740 11.860397 11.719215 10.532216 9.390361 30 C 10.333180 11.441629 11.463251 10.370940 9.140315 31 C 8.978516 10.110584 10.193354 9.153402 7.891359 32 H 7.913787 8.358898 8.088038 7.327967 6.825124 33 H 9.104703 10.065679 10.121318 9.218545 8.165259 34 H 5.110865 6.005575 5.853388 4.739066 3.547686 35 H 6.799542 8.070207 8.401579 7.547732 6.173172 36 H 2.932803 4.252080 5.272781 5.285299 4.288435 37 H 1.085024 2.132968 3.389946 3.876325 3.405118 38 H 2.146896 1.084677 2.160265 3.411925 3.875477 39 H 3.876386 3.412279 2.159421 1.084856 2.148176 40 H 3.398483 3.874983 3.394737 2.142630 1.084181 41 H 8.260481 9.054435 8.679556 7.407815 6.424618 42 H 11.929257 12.927049 12.757138 11.549520 10.429349 43 H 11.063203 12.223877 12.328569 11.282099 10.018741 44 H 7.093074 8.249958 8.563898 7.790670 6.557046 45 H 5.423659 6.522547 6.821555 6.105390 4.918067 46 H 6.459624 7.449812 7.331096 6.174975 4.942795 47 H 6.793728 7.952891 8.110425 7.146504 5.832453 48 H 7.843651 8.949443 8.952835 7.842115 6.558103 26 27 28 29 30 26 C 0.000000 27 C 1.396188 0.000000 28 C 2.410789 1.386741 0.000000 29 C 2.829552 2.430474 1.386635 0.000000 30 C 2.446131 2.787265 2.383174 1.391178 0.000000 31 C 1.396633 2.380813 2.724404 2.396620 1.385780 32 H 5.639742 5.623324 6.451267 7.223313 7.238150 33 H 3.138670 3.640746 4.052520 4.062489 3.609007 34 H 3.196302 3.614488 4.999764 5.881244 5.636378 35 H 2.769162 4.050019 5.008239 5.063261 4.107036 36 H 7.308032 8.320819 9.607961 10.037095 9.222003 37 H 8.341740 9.149894 10.520061 11.167512 10.524594 38 H 10.058982 10.638451 12.024351 12.855708 12.390743 39 H 8.156348 8.192216 9.475741 10.610282 10.590724 40 H 5.905892 6.135384 7.474048 8.483638 8.325568 41 H 2.147861 1.082779 2.148112 3.405804 3.869951 42 H 3.913605 3.407095 2.149096 1.084248 2.164578 43 H 3.413256 3.871131 3.381014 2.164407 1.084399 44 H 2.744071 3.991458 4.932079 4.991441 4.060176 45 H 3.462869 4.489208 5.715674 6.141150 5.438594 46 H 3.320238 3.656260 4.732627 5.431120 5.209165 47 H 4.004089 4.730293 5.638869 5.951634 5.390033 48 H 2.660664 3.195854 3.928026 4.225680 3.827920 31 32 33 34 35 31 C 0.000000 32 H 6.497338 0.000000 33 H 3.112637 4.164471 0.000000 34 H 4.434483 5.003668 4.948854 0.000000 35 H 2.833714 7.124626 4.785014 3.480374 0.000000 36 H 7.862587 8.757691 8.577074 5.228780 5.204359 37 H 9.146739 8.371721 9.284414 5.637635 6.810390 38 H 11.043700 9.112281 10.906123 7.027902 8.936994 39 H 9.450271 7.380882 9.490708 5.028448 8.087693 40 H 7.136098 6.466040 7.578213 2.767905 5.635392 41 H 3.369513 5.274590 4.193773 3.176511 4.531142 42 H 3.390688 8.007124 4.830085 6.935678 6.070375 43 H 2.136559 8.032290 4.126710 6.556975 4.577038 44 H 2.816343 5.158719 2.697422 3.635685 2.561751 45 H 4.111095 4.594609 3.795589 2.546573 3.021264 46 H 4.235057 7.421191 6.238797 2.671976 3.062246 47 H 4.412395 8.597519 6.825362 3.896734 2.510643 48 H 3.044605 7.887692 5.719024 3.760000 2.474991 36 37 38 39 40 36 H 0.000000 37 H 2.317447 0.000000 38 H 4.712891 2.456569 0.000000 39 H 6.298512 4.961144 4.307979 0.000000 40 H 4.759538 4.301878 4.959643 2.472332 0.000000 41 H 8.218926 8.813992 10.098952 7.345670 5.447116 42 H 11.099556 12.250763 13.927657 11.586292 9.502292 43 H 9.733395 11.171401 13.141695 11.554111 9.245548 44 H 6.048512 7.103754 9.055493 8.306525 6.118787 45 H 4.850580 5.525575 7.339659 6.677027 4.609681 46 H 5.809390 6.892225 8.474352 6.402796 4.064557 47 H 5.369317 6.976407 8.881215 7.566445 5.176003 48 H 6.701888 8.119820 9.937478 8.109777 5.722580 41 42 43 44 45 41 H 0.000000 42 H 4.291300 0.000000 43 H 4.953899 2.522516 0.000000 44 H 4.475188 5.991545 4.540864 0.000000 45 H 4.563775 7.200327 6.090974 1.770983 0.000000 46 H 3.504768 6.385353 6.040558 4.768888 4.414909 47 H 4.906575 6.864756 5.964151 4.908765 4.828286 48 H 3.568183 5.122395 4.519604 4.411530 4.738147 46 47 48 46 H 0.000000 47 H 1.775513 0.000000 48 H 1.775165 1.770703 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297765 0.0722945 0.0654039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.0038003341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000589 0.004799 -0.003777 Rot= 1.000000 -0.000043 -0.000051 -0.000217 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3613 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 508. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1284 223. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21022601 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000310317 0.000189756 -0.000064455 2 9 0.000211882 0.000156301 0.000017008 3 9 0.000312686 -0.000110434 -0.000181181 4 8 0.000348305 0.000483765 0.000177701 5 7 0.000852531 0.000071222 0.000323045 6 7 -0.000054120 -0.000458868 0.000184963 7 7 0.000254043 0.000239836 -0.000146995 8 7 0.000393298 0.000243024 -0.000000237 9 7 -0.000012430 0.000107282 -0.000112276 10 6 -0.000708458 0.000158153 -0.000394074 11 6 -0.000322864 -0.000113201 0.000285685 12 6 0.000017107 -0.000328310 -0.000339437 13 6 -0.000612718 0.000112510 -0.000150516 14 6 0.000437241 0.000171536 0.000140302 15 6 0.000024878 -0.000050630 0.000079337 16 6 -0.000870997 -0.000036151 -0.000072160 17 6 0.000004725 -0.000105058 -0.000165456 18 6 0.000223194 -0.000010225 0.000002799 19 6 0.000060312 -0.000219149 0.000250544 20 6 0.000153809 -0.000040301 -0.000046435 21 6 0.000018920 -0.000004849 -0.000255300 22 6 0.000258443 -0.000099263 -0.000080254 23 6 -0.000102870 0.000113595 -0.000048197 24 6 -0.000014848 -0.000019675 0.000202440 25 6 -0.000331360 0.000158312 0.000052680 26 6 -0.000082968 -0.000284099 -0.000137767 27 6 0.000087853 0.000050616 0.000095283 28 6 -0.000591318 0.000257951 0.000343473 29 6 0.000314023 -0.000142656 -0.000194791 30 6 -0.000028574 -0.000051258 0.000136659 31 6 -0.000204754 0.000194825 0.000053611 32 1 -0.000052203 -0.000026288 -0.000025039 33 1 0.000085234 0.000056498 -0.000080830 34 1 -0.000157674 -0.000695162 0.000197321 35 1 0.000047485 0.000050130 -0.000002057 36 1 -0.000046841 0.000025341 -0.000061215 37 1 -0.000017920 0.000000665 -0.000025185 38 1 0.000043205 -0.000016040 -0.000023129 39 1 -0.000038523 0.000014257 0.000051641 40 1 -0.000014136 0.000021519 -0.000027932 41 1 0.000003551 -0.000010917 -0.000031612 42 1 -0.000049127 0.000015573 0.000040658 43 1 -0.000000395 0.000004411 -0.000015740 44 1 -0.000021965 0.000178225 -0.000195558 45 1 -0.000080434 -0.000072497 0.000153968 46 1 0.000006421 -0.000048804 -0.000010418 47 1 -0.000039877 -0.000077112 0.000025576 48 1 -0.000012090 -0.000054355 0.000073552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870997 RMS 0.000219797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000802251 RMS 0.000171889 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.14D-04 DEPred=-2.27D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 2.1213D-01 5.7273D-01 Trust test= 9.44D-01 RLast= 1.91D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00313 0.00482 0.00694 0.00827 Eigenvalues --- 0.01083 0.01168 0.01287 0.01476 0.01623 Eigenvalues --- 0.01694 0.01707 0.01742 0.01792 0.01938 Eigenvalues --- 0.01998 0.02069 0.02077 0.02131 0.02139 Eigenvalues --- 0.02170 0.02173 0.02174 0.02176 0.02204 Eigenvalues --- 0.02208 0.02210 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02263 0.02343 0.02466 Eigenvalues --- 0.02517 0.02521 0.02552 0.04186 0.04493 Eigenvalues --- 0.04909 0.05380 0.05461 0.05573 0.05618 Eigenvalues --- 0.05901 0.06728 0.07243 0.09587 0.12681 Eigenvalues --- 0.15643 0.15995 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16034 0.16433 0.16574 Eigenvalues --- 0.17515 0.18699 0.20127 0.21887 0.22036 Eigenvalues --- 0.22336 0.22797 0.23152 0.23510 0.23703 Eigenvalues --- 0.23757 0.24227 0.24621 0.24845 0.24989 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25115 Eigenvalues --- 0.25902 0.26301 0.27280 0.29036 0.29479 Eigenvalues --- 0.30432 0.30750 0.33289 0.34247 0.34425 Eigenvalues --- 0.34496 0.34566 0.34621 0.34665 0.35334 Eigenvalues --- 0.35406 0.35415 0.35450 0.35479 0.35496 Eigenvalues --- 0.35595 0.35692 0.35812 0.35842 0.35952 Eigenvalues --- 0.36631 0.39100 0.41038 0.41620 0.42349 Eigenvalues --- 0.42852 0.42968 0.44677 0.45369 0.45765 Eigenvalues --- 0.46624 0.46646 0.46886 0.46910 0.47468 Eigenvalues --- 0.47704 0.48012 0.48108 0.49141 0.51947 Eigenvalues --- 0.52087 0.53632 0.54159 0.56545 0.59063 Eigenvalues --- 0.62319 0.63606 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.03839017D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.95040 -0.63044 -0.43180 -0.15522 -0.73294 Iteration 1 RMS(Cart)= 0.02919216 RMS(Int)= 0.00016325 Iteration 2 RMS(Cart)= 0.00027256 RMS(Int)= 0.00000677 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28584 -0.00043 -0.00031 -0.00314 -0.00345 3.28239 R2 3.24009 0.00003 -0.00054 0.00032 -0.00022 3.23987 R3 2.55955 -0.00012 -0.00063 -0.00060 -0.00123 2.55832 R4 2.54038 0.00038 0.00115 0.00141 0.00255 2.54294 R5 2.65266 0.00035 0.00104 0.00126 0.00230 2.65497 R6 1.84652 0.00051 0.00050 0.00303 0.00353 1.85005 R7 2.55287 -0.00035 0.00058 -0.00179 -0.00120 2.55166 R8 2.54324 -0.00008 -0.00105 0.00002 -0.00103 2.54221 R9 2.73296 0.00000 0.00115 0.00059 0.00174 2.73470 R10 2.49752 0.00005 0.00012 0.00004 0.00015 2.49768 R11 2.56692 -0.00008 0.00015 -0.00012 0.00003 2.56695 R12 2.49894 -0.00019 0.00148 -0.00109 0.00040 2.49933 R13 2.46537 0.00014 0.00026 0.00103 0.00129 2.46666 R14 2.60577 -0.00021 0.00020 -0.00022 -0.00002 2.60575 R15 2.19831 -0.00012 0.00026 -0.00008 0.00018 2.19849 R16 2.04466 -0.00006 0.00026 -0.00053 -0.00027 2.04439 R17 2.04278 0.00003 -0.00007 -0.00006 -0.00013 2.04265 R18 2.93828 -0.00038 -0.00009 -0.00126 -0.00135 2.93692 R19 2.06151 0.00017 -0.00038 0.00054 0.00016 2.06167 R20 2.06166 0.00018 -0.00019 0.00016 -0.00002 2.06164 R21 2.96083 -0.00059 -0.00070 -0.00106 -0.00176 2.95908 R22 2.88207 -0.00010 0.00046 -0.00223 -0.00177 2.88030 R23 2.89946 0.00008 -0.00001 0.00028 0.00027 2.89973 R24 2.84372 -0.00050 -0.00012 -0.00026 -0.00038 2.84335 R25 2.06601 -0.00001 -0.00031 0.00009 -0.00022 2.06579 R26 2.06439 0.00003 0.00013 0.00000 0.00013 2.06452 R27 2.06520 0.00008 -0.00021 0.00041 0.00020 2.06540 R28 2.06511 -0.00009 0.00003 -0.00024 -0.00021 2.06490 R29 2.59225 0.00012 0.00010 -0.00012 -0.00002 2.59223 R30 2.04214 -0.00003 0.00013 -0.00024 -0.00010 2.04203 R31 2.77689 -0.00004 -0.00011 0.00014 0.00003 2.77692 R32 2.69993 0.00016 -0.00049 0.00054 0.00005 2.69999 R33 2.65212 -0.00019 0.00049 -0.00064 -0.00015 2.65197 R34 2.65135 -0.00032 0.00058 -0.00099 -0.00041 2.65094 R35 2.61744 0.00015 -0.00008 0.00058 0.00049 2.61793 R36 2.05040 0.00001 -0.00015 -0.00002 -0.00017 2.05023 R37 2.65169 -0.00028 0.00050 -0.00108 -0.00058 2.65111 R38 2.04974 -0.00003 -0.00002 -0.00020 -0.00023 2.04952 R39 2.64963 -0.00013 0.00041 -0.00052 -0.00011 2.64952 R40 2.61911 0.00018 -0.00014 0.00072 0.00058 2.61969 R41 2.05008 -0.00006 0.00003 -0.00033 -0.00030 2.04978 R42 2.04881 0.00003 -0.00001 0.00004 0.00003 2.04883 R43 2.63841 -0.00011 0.00029 -0.00066 -0.00036 2.63805 R44 2.63925 0.00009 0.00004 0.00028 0.00032 2.63958 R45 2.62056 -0.00011 -0.00004 -0.00058 -0.00062 2.61994 R46 2.04616 -0.00000 -0.00003 0.00018 0.00014 2.04630 R47 2.62036 -0.00018 -0.00004 -0.00054 -0.00058 2.61978 R48 2.62895 0.00012 -0.00007 0.00053 0.00045 2.62940 R49 2.04893 -0.00004 0.00004 -0.00019 -0.00014 2.04879 R50 2.61875 -0.00002 0.00012 0.00006 0.00018 2.61892 R51 2.04922 0.00001 -0.00005 0.00002 -0.00003 2.04919 A1 1.56441 -0.00016 0.00014 -0.00017 -0.00003 1.56438 A2 1.85471 0.00029 -0.00185 -0.00123 -0.00308 1.85162 A3 1.91232 0.00035 -0.00061 0.00353 0.00291 1.91524 A4 2.10847 0.00019 0.00145 0.00007 0.00151 2.10998 A5 2.26169 -0.00054 -0.00083 -0.00344 -0.00427 2.25742 A6 1.78941 -0.00054 0.00177 -0.00640 -0.00463 1.78479 A7 1.78614 -0.00039 0.00116 -0.00498 -0.00382 1.78232 A8 1.96062 -0.00010 -0.00074 0.00110 0.00036 1.96098 A9 2.00853 0.00053 -0.00202 0.00701 0.00499 2.01352 A10 2.12254 -0.00028 0.00099 -0.00381 -0.00282 2.11973 A11 2.15208 -0.00025 0.00103 -0.00319 -0.00217 2.14991 A12 1.92836 0.00005 -0.00029 0.00084 0.00054 1.92890 A13 2.14516 0.00010 -0.00035 0.00145 0.00109 2.14625 A14 2.20957 -0.00015 0.00067 -0.00231 -0.00166 2.20791 A15 1.96704 0.00031 -0.00084 0.00299 0.00215 1.96919 A16 1.90132 -0.00021 -0.00071 -0.00236 -0.00307 1.89825 A17 1.85685 -0.00001 0.00139 -0.00115 0.00024 1.85709 A18 1.92948 -0.00003 0.00051 0.00120 0.00170 1.93118 A19 1.91253 -0.00015 0.00029 -0.00188 -0.00159 1.91094 A20 1.89403 0.00008 -0.00063 0.00108 0.00046 1.89449 A21 1.91826 0.00014 -0.00057 -0.00158 -0.00215 1.91610 A22 1.92504 -0.00020 -0.00161 0.00219 0.00057 1.92561 A23 1.87138 -0.00000 0.00152 -0.00123 0.00030 1.87168 A24 1.90786 -0.00025 -0.00085 -0.00007 -0.00093 1.90693 A25 1.91430 -0.00008 0.00016 0.00129 0.00146 1.91576 A26 1.92680 0.00039 0.00142 -0.00063 0.00078 1.92758 A27 1.94586 0.00043 0.00023 0.00133 0.00155 1.94740 A28 1.92959 -0.00066 -0.00227 -0.00043 -0.00271 1.92688 A29 1.88489 0.00009 0.00109 -0.00044 0.00066 1.88555 A30 1.91260 0.00005 0.00027 -0.00132 -0.00106 1.91154 A31 1.90107 -0.00010 0.00015 0.00021 0.00035 1.90142 A32 1.88855 0.00019 0.00061 0.00067 0.00129 1.88983 A33 1.92461 0.00004 0.00070 0.00049 0.00118 1.92580 A34 1.92569 0.00001 -0.00079 0.00030 -0.00048 1.92521 A35 1.93073 0.00004 0.00022 -0.00029 -0.00008 1.93065 A36 1.89681 -0.00004 -0.00024 -0.00045 -0.00068 1.89613 A37 1.89632 -0.00003 0.00046 -0.00002 0.00043 1.89675 A38 1.88879 -0.00002 -0.00033 -0.00006 -0.00040 1.88840 A39 1.98135 0.00026 0.00037 0.00001 0.00035 1.98170 A40 2.13925 0.00055 0.00085 0.00303 0.00385 2.14310 A41 2.16221 -0.00080 -0.00107 -0.00306 -0.00415 2.15806 A42 1.92783 0.00014 -0.00020 0.00118 0.00096 1.92879 A43 2.10671 -0.00015 -0.00033 -0.00122 -0.00155 2.10515 A44 2.24835 0.00001 0.00056 0.00015 0.00071 2.24906 A45 1.99047 -0.00014 0.00047 -0.00215 -0.00169 1.98879 A46 2.08852 0.00001 -0.00020 0.00133 0.00113 2.08965 A47 2.20409 0.00014 -0.00026 0.00083 0.00057 2.20466 A48 2.11518 0.00003 -0.00031 -0.00032 -0.00064 2.11454 A49 2.09314 0.00004 -0.00012 0.00104 0.00092 2.09406 A50 2.07487 -0.00007 0.00043 -0.00071 -0.00029 2.07459 A51 2.10853 0.00006 -0.00025 0.00052 0.00027 2.10879 A52 2.09886 -0.00006 0.00053 -0.00053 -0.00001 2.09885 A53 2.07565 -0.00000 -0.00026 0.00000 -0.00026 2.07539 A54 2.09013 0.00005 -0.00046 0.00027 -0.00020 2.08993 A55 2.09893 0.00002 -0.00055 0.00019 -0.00035 2.09858 A56 2.09408 -0.00007 0.00101 -0.00046 0.00055 2.09463 A57 2.09376 0.00005 -0.00034 0.00038 0.00004 2.09380 A58 2.09517 0.00008 -0.00064 0.00036 -0.00027 2.09490 A59 2.09425 -0.00013 0.00098 -0.00075 0.00023 2.09448 A60 2.08962 0.00009 -0.00074 0.00049 -0.00025 2.08937 A61 2.09407 -0.00008 0.00098 -0.00052 0.00046 2.09453 A62 2.09949 -0.00001 -0.00024 0.00004 -0.00020 2.09928 A63 2.10893 0.00001 0.00005 0.00019 0.00024 2.10918 A64 2.08296 -0.00003 0.00056 0.00012 0.00068 2.08364 A65 2.09126 0.00002 -0.00061 -0.00031 -0.00092 2.09034 A66 2.10058 -0.00014 0.00069 -0.00145 -0.00078 2.09980 A67 2.14115 0.00008 -0.00022 0.00057 0.00033 2.14148 A68 2.04141 0.00005 -0.00042 0.00084 0.00041 2.04181 A69 2.09540 -0.00004 0.00005 -0.00067 -0.00063 2.09476 A70 2.08669 0.00005 0.00045 0.00055 0.00098 2.08768 A71 2.10109 -0.00001 -0.00047 0.00013 -0.00035 2.10074 A72 2.07009 -0.00010 -0.00043 -0.00075 -0.00119 2.06891 A73 2.07659 -0.00004 0.00011 -0.00017 -0.00006 2.07653 A74 2.13650 0.00014 0.00033 0.00092 0.00125 2.13775 A75 2.06246 -0.00009 -0.00030 -0.00056 -0.00087 2.06159 A76 2.10086 0.00010 0.00065 0.00100 0.00165 2.10251 A77 2.11986 -0.00001 -0.00034 -0.00044 -0.00078 2.11908 A78 2.08250 0.00003 0.00006 0.00026 0.00032 2.08282 A79 2.11936 -0.00003 -0.00039 -0.00042 -0.00081 2.11856 A80 2.08132 -0.00000 0.00033 0.00016 0.00049 2.08181 A81 2.08303 0.00004 -0.00036 0.00008 -0.00029 2.08274 A82 2.05205 0.00006 0.00006 0.00070 0.00075 2.05280 A83 2.14810 -0.00009 0.00031 -0.00078 -0.00047 2.14763 A84 3.14003 0.00013 0.00105 0.00436 0.00541 3.14544 A85 3.14407 -0.00014 -0.00152 -0.00172 -0.00325 3.14082 D1 0.00354 -0.00014 -0.00060 -0.00382 -0.00441 -0.00087 D2 3.11686 -0.00003 0.00192 -0.00458 -0.00268 3.11418 D3 0.00474 0.00013 0.00038 0.00483 0.00521 0.00995 D4 -3.11244 0.00003 -0.00048 0.00035 -0.00012 -3.11256 D5 1.25560 0.00020 0.01012 0.02104 0.03116 1.28677 D6 -0.84917 0.00054 0.01259 0.02074 0.03334 -0.81583 D7 -2.94783 0.00017 0.01089 0.02100 0.03188 -2.91594 D8 0.00247 0.00003 -0.00011 0.00078 0.00065 0.00312 D9 3.10763 0.00005 -0.00018 0.00486 0.00472 3.11235 D10 -0.00382 -0.00001 0.00054 -0.00126 -0.00073 -0.00455 D11 -3.13200 -0.00002 0.00118 0.00061 0.00177 -3.13023 D12 -3.10481 -0.00005 0.00048 -0.00593 -0.00542 -3.11023 D13 0.05019 -0.00006 0.00113 -0.00406 -0.00293 0.04727 D14 -1.57575 0.00007 0.00180 0.01022 0.01201 -1.56374 D15 2.55924 0.00005 0.00224 0.00836 0.01059 2.56983 D16 0.52062 0.00006 0.00257 0.00889 0.01146 0.53208 D17 1.52130 0.00012 0.00178 0.01539 0.01717 1.53847 D18 -0.62690 0.00010 0.00222 0.01353 0.01575 -0.61114 D19 -2.66552 0.00010 0.00255 0.01407 0.01662 -2.64889 D20 -0.00041 -0.00005 -0.00033 -0.00008 -0.00039 -0.00080 D21 3.13270 0.00001 -0.00008 0.00050 0.00042 3.13312 D22 -0.00179 0.00004 0.00063 -0.00064 -0.00001 -0.00180 D23 -3.13473 -0.00002 0.00038 -0.00122 -0.00084 -3.13556 D24 0.00329 -0.00002 -0.00067 0.00110 0.00043 0.00372 D25 3.13086 -0.00000 -0.00134 -0.00082 -0.00215 3.12871 D26 -0.01084 0.00012 0.00064 0.00167 0.00232 -0.00853 D27 -3.12373 -0.00002 -0.00189 0.00233 0.00042 -3.12332 D28 0.01479 -0.00002 -0.00034 0.00217 0.00182 0.01661 D29 -3.14100 -0.00002 0.00021 0.00260 0.00281 -3.13819 D30 0.92077 0.00016 0.01206 -0.01774 -0.00568 0.91509 D31 3.03589 -0.00015 0.00914 -0.01606 -0.00692 3.02896 D32 -1.13249 0.00013 0.01045 -0.01608 -0.00563 -1.13813 D33 3.05318 0.00009 0.01092 -0.01781 -0.00689 3.04628 D34 -1.11489 -0.00022 0.00800 -0.01614 -0.00813 -1.12303 D35 0.99991 0.00006 0.00931 -0.01616 -0.00684 0.99307 D36 -1.14323 0.00008 0.01065 -0.01692 -0.00627 -1.14950 D37 0.97188 -0.00023 0.00773 -0.01524 -0.00751 0.96437 D38 3.08669 0.00005 0.00904 -0.01526 -0.00622 3.08047 D39 -1.06093 0.00008 -0.00240 0.00574 0.00333 -1.05760 D40 1.07126 -0.00002 -0.00353 0.00467 0.00115 1.07241 D41 3.13437 -0.00011 -0.00342 0.00497 0.00155 3.13593 D42 3.11126 0.00019 -0.00011 0.00636 0.00624 3.11750 D43 -1.03973 0.00009 -0.00124 0.00529 0.00405 -1.03568 D44 1.02338 0.00000 -0.00113 0.00559 0.00446 1.02784 D45 1.00406 0.00020 -0.00065 0.00520 0.00454 1.00860 D46 3.13625 0.00010 -0.00178 0.00413 0.00235 3.13860 D47 -1.08382 0.00001 -0.00167 0.00443 0.00276 -1.08106 D48 -0.01982 0.00005 0.00436 0.01393 0.01829 -0.00153 D49 3.13314 0.00016 0.00380 0.01854 0.02233 -3.12771 D50 2.06247 0.00017 0.00465 0.01204 0.01670 2.07917 D51 -1.06775 0.00028 0.00409 0.01665 0.02073 -1.04702 D52 -2.11737 0.00007 0.00459 0.01238 0.01697 -2.10039 D53 1.03560 0.00017 0.00402 0.01700 0.02101 1.05661 D54 1.01024 -0.00026 0.00013 -0.00097 -0.00084 1.00941 D55 3.10578 -0.00029 -0.00021 -0.00101 -0.00123 3.10455 D56 -1.08793 -0.00028 -0.00101 -0.00108 -0.00209 -1.09002 D57 -1.13172 0.00024 0.00269 -0.00040 0.00230 -1.12942 D58 0.96382 0.00022 0.00235 -0.00044 0.00191 0.96572 D59 3.05330 0.00023 0.00156 -0.00051 0.00105 3.05434 D60 3.08852 0.00004 0.00172 -0.00057 0.00115 3.08967 D61 -1.09913 0.00001 0.00138 -0.00061 0.00076 -1.09837 D62 0.99035 0.00002 0.00059 -0.00068 -0.00010 0.99025 D63 2.37728 -0.00009 0.00519 0.00668 0.01186 2.38915 D64 -0.79554 0.00005 0.00797 0.00590 0.01386 -0.78167 D65 -1.75432 0.00004 0.00411 0.00717 0.01128 -1.74304 D66 1.35605 0.00019 0.00689 0.00639 0.01328 1.36933 D67 0.31641 0.00006 0.00479 0.00706 0.01185 0.32825 D68 -2.85641 0.00021 0.00757 0.00628 0.01385 -2.84257 D69 -0.01184 -0.00009 -0.00011 -0.00499 -0.00510 -0.01694 D70 -3.13813 -0.00009 -0.00071 -0.00545 -0.00617 3.13889 D71 3.10281 0.00001 0.00081 -0.00007 0.00075 3.10356 D72 -0.02349 0.00001 0.00021 -0.00054 -0.00032 -0.02380 D73 2.85817 0.00003 0.00021 0.00130 0.00151 2.85968 D74 -0.28469 0.00004 0.00064 0.00250 0.00314 -0.28155 D75 -0.29951 0.00003 0.00084 0.00176 0.00261 -0.29690 D76 2.84083 0.00004 0.00128 0.00296 0.00424 2.84506 D77 3.12959 0.00002 0.00059 0.00214 0.00272 3.13231 D78 -0.03085 0.00001 0.00126 0.00151 0.00277 -0.02808 D79 -0.01075 0.00001 0.00016 0.00095 0.00111 -0.00965 D80 3.11199 0.00000 0.00083 0.00033 0.00116 3.11315 D81 -3.13289 -0.00001 -0.00065 -0.00191 -0.00256 -3.13545 D82 -0.00035 -0.00000 -0.00090 -0.00161 -0.00252 -0.00287 D83 0.00747 -0.00000 -0.00023 -0.00074 -0.00097 0.00650 D84 3.14001 0.00001 -0.00048 -0.00044 -0.00092 3.13909 D85 0.00670 -0.00000 0.00011 -0.00040 -0.00030 0.00641 D86 3.13864 -0.00001 0.00030 -0.00078 -0.00049 3.13815 D87 -3.11628 -0.00000 -0.00057 0.00022 -0.00035 -3.11663 D88 0.01566 -0.00000 -0.00039 -0.00016 -0.00054 0.01512 D89 3.13896 -0.00000 -0.00027 -0.00117 -0.00144 3.13752 D90 0.00074 0.00000 -0.00030 -0.00037 -0.00067 0.00007 D91 0.00699 -0.00000 -0.00045 -0.00079 -0.00124 0.00575 D92 -3.13123 0.00000 -0.00047 0.00001 -0.00047 -3.13170 D93 3.14100 0.00001 0.00020 0.00138 0.00158 -3.14061 D94 0.00346 0.00000 0.00052 0.00077 0.00129 0.00475 D95 -0.00396 -0.00000 0.00022 0.00058 0.00080 -0.00316 D96 -3.14150 -0.00001 0.00054 -0.00003 0.00052 -3.14099 D97 -0.00021 0.00000 0.00004 -0.00002 0.00002 -0.00019 D98 -3.13271 -0.00001 0.00030 -0.00032 -0.00003 -3.13274 D99 3.13732 0.00001 -0.00028 0.00059 0.00031 3.13763 D100 0.00482 -0.00000 -0.00003 0.00029 0.00026 0.00508 D101 -3.12858 0.00002 -0.00045 0.00179 0.00133 -3.12725 D102 0.01291 0.00006 0.00088 0.00277 0.00366 0.01657 D103 0.00228 -0.00008 0.00009 -0.00256 -0.00248 -0.00021 D104 -3.13942 -0.00005 0.00142 -0.00159 -0.00016 -3.13958 D105 -0.01159 0.00009 0.00071 0.00132 0.00202 -0.00956 D106 3.12840 -0.00002 0.00046 -0.00105 -0.00060 3.12780 D107 3.14101 0.00020 0.00014 0.00580 0.00594 -3.13623 D108 -0.00219 0.00008 -0.00012 0.00343 0.00332 0.00114 D109 3.14028 0.00003 -0.00022 0.00072 0.00050 3.14078 D110 -0.00099 0.00002 -0.00000 -0.00001 -0.00001 -0.00100 D111 -0.00121 -0.00001 -0.00159 -0.00026 -0.00184 -0.00305 D112 3.14071 -0.00001 -0.00137 -0.00099 -0.00236 3.13836 D113 3.14136 0.00003 0.00017 0.00115 0.00131 -3.14051 D114 0.00056 -0.00001 0.00035 -0.00038 -0.00003 0.00053 D115 -0.00056 0.00004 -0.00005 0.00188 0.00183 0.00128 D116 -3.14136 -0.00001 0.00014 0.00035 0.00049 -3.14087 D117 0.00070 -0.00004 0.00001 -0.00107 -0.00105 -0.00035 D118 -3.13961 -0.00007 -0.00007 -0.00227 -0.00234 3.14123 D119 3.14150 0.00001 -0.00018 0.00048 0.00031 -3.14138 D120 0.00118 -0.00002 -0.00027 -0.00073 -0.00099 0.00020 D121 3.14071 -0.00013 -0.00018 -0.00396 -0.00415 3.13657 D122 0.00070 -0.00002 0.00007 -0.00163 -0.00157 -0.00087 D123 -0.00213 -0.00010 -0.00011 -0.00278 -0.00288 -0.00501 D124 3.14104 0.00001 0.00015 -0.00045 -0.00030 3.14074 Item Value Threshold Converged? Maximum Force 0.000802 0.000002 NO RMS Force 0.000172 0.000001 NO Maximum Displacement 0.130313 0.000006 NO RMS Displacement 0.029226 0.000004 NO Predicted change in Energy=-4.293105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.983025 7.931612 6.677311 2 9 0 -1.983072 10.850569 2.807131 3 9 0 2.368242 9.340088 -0.055376 4 8 0 1.071352 8.410624 4.464677 5 7 0 1.122353 11.180175 5.110706 6 7 0 2.119788 10.889201 5.973097 7 7 0 2.724144 12.588035 4.602294 8 7 0 -0.494317 7.383324 6.482813 9 7 0 3.799116 4.292236 11.984418 10 6 0 3.052634 11.759315 5.627229 11 6 0 1.499565 12.187826 4.303159 12 6 0 -0.110250 10.421980 5.117134 13 6 0 -0.063282 9.186866 4.174966 14 6 0 -1.365898 8.339719 4.368614 15 6 0 -1.390592 7.121401 3.436038 16 6 0 -1.486534 7.882171 5.796906 17 6 0 -2.195914 7.236502 8.032550 18 6 0 -0.869239 7.020076 7.759079 19 6 0 3.004255 4.755849 11.272558 20 6 0 0.125165 6.443031 8.674258 21 6 0 -0.113771 6.372795 10.055347 22 6 0 0.823897 5.817434 10.910653 23 6 0 2.031748 5.325044 10.394131 24 6 0 2.286260 5.396127 9.017195 25 6 0 1.338559 5.950770 8.171019 26 6 0 0.062008 9.647305 2.727400 27 6 0 1.170636 9.277430 1.963895 28 6 0 1.286877 9.713702 0.653056 29 6 0 0.332792 10.517537 0.048508 30 6 0 -0.777464 10.894316 0.797784 31 6 0 -0.891903 10.458394 2.108326 32 1 0 4.004196 11.800536 6.140282 33 1 0 0.857854 12.599194 3.536755 34 1 0 0.879916 7.955158 5.309872 35 1 0 -2.222556 8.979129 4.139893 36 1 0 -2.747565 7.012746 8.934386 37 1 0 -1.033101 6.770688 10.471995 38 1 0 0.630762 5.770889 11.976860 39 1 0 3.219891 5.014923 8.617712 40 1 0 1.530936 5.998692 7.105104 41 1 0 1.935417 8.647681 2.401047 42 1 0 0.456511 10.839335 -0.979387 43 1 0 -1.555525 11.522154 0.377865 44 1 0 -0.931552 11.085104 4.841487 45 1 0 -0.262384 10.089986 6.145169 46 1 0 -0.514166 6.492624 3.609434 47 1 0 -2.289082 6.525240 3.614554 48 1 0 -1.393042 7.437481 2.390056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.949596 0.000000 3 F 8.714869 5.423046 0.000000 4 O 4.643617 4.246210 4.793403 0.000000 5 N 5.464572 3.880562 5.623750 2.844357 0.000000 6 N 5.939861 5.182498 6.229283 3.085108 1.350281 7 N 7.652434 5.329098 5.689440 4.494600 2.192325 8 N 2.555801 5.267714 7.400749 2.753096 4.348837 9 N 9.349218 12.675488 13.133349 8.997128 10.092407 10 C 7.223792 5.842697 6.213941 4.060879 2.080429 11 C 6.621598 4.019342 5.278356 3.804827 1.345280 12 C 4.109613 3.004540 5.836804 2.422280 1.447140 13 C 4.045033 2.885216 4.881760 1.404948 2.500924 14 C 2.848111 3.020513 5.875051 2.440173 3.848414 15 C 3.701100 3.827956 5.589398 2.963336 5.058958 16 C 1.736964 4.242251 7.157795 2.932043 4.260751 17 C 1.714466 6.357026 9.522140 4.978284 5.924579 18 C 2.543464 6.358859 8.770944 4.068489 5.318529 19 C 8.188363 11.562114 12.236906 7.964969 9.098458 20 C 3.983028 7.635065 9.467357 4.742073 6.011141 21 C 4.698261 8.722464 10.825523 6.067360 7.006310 22 C 6.073186 9.943771 11.621011 6.952443 7.904900 23 C 6.764385 10.208466 11.199375 6.752895 7.938775 24 C 6.298341 9.302850 9.893083 5.593622 7.076055 25 C 4.983070 7.988276 8.956635 4.456372 6.062915 26 C 5.274242 2.374142 3.627250 2.359298 3.025586 27 C 6.424984 3.623767 2.348540 2.648608 3.677661 28 C 7.596022 4.077385 1.345665 4.033971 4.695557 29 C 7.850012 3.617201 2.353770 4.948445 5.166076 30 C 6.943410 2.343689 3.610952 4.799266 4.721474 31 C 5.624326 1.353802 4.069491 3.687834 3.686798 32 H 8.004887 6.918071 6.864134 4.785470 3.122481 33 H 6.811884 3.414806 5.080005 4.295433 2.135625 34 H 4.097897 4.779520 5.737511 0.979005 3.240244 35 H 2.848525 2.309955 6.229446 3.358350 4.120134 36 H 2.448294 7.270253 10.602067 6.042887 6.853048 37 H 4.421490 8.734873 11.357663 6.573126 7.268630 38 H 6.768559 10.803665 12.670151 7.974660 8.754776 39 H 7.123791 9.741069 9.729071 5.778815 7.396559 40 H 4.928999 7.373027 7.945973 3.605619 5.567076 41 H 6.556696 4.513555 2.588586 2.249750 3.796953 42 H 8.883146 4.504377 2.599279 5.992871 6.135858 43 H 7.390045 2.556396 4.510550 5.769241 5.448648 44 H 4.186085 2.302021 6.157352 3.362507 2.073655 45 H 3.513352 3.831677 6.777116 2.724548 2.043556 46 H 4.192591 4.668304 5.463256 2.631356 5.187018 47 H 3.440919 4.410674 6.563720 3.945872 5.961945 48 H 4.599214 3.488733 4.873121 3.365159 5.266584 6 7 8 9 10 6 N 0.000000 7 N 2.265035 0.000000 8 N 4.402786 6.401864 0.000000 9 N 9.081634 11.156684 7.632564 0.000000 10 C 1.321713 1.358372 5.697560 9.835057 0.000000 11 C 2.204494 1.322590 5.640008 11.253000 2.085380 12 C 2.433935 3.604254 3.353509 10.000825 3.471671 13 C 3.301063 4.418179 2.960526 9.993150 4.293658 14 C 4.606977 5.901801 2.478747 10.052858 5.727232 15 C 5.740710 6.940843 3.186652 10.392884 6.786296 16 C 4.698812 6.426669 1.305301 8.894438 5.972025 17 C 6.017378 8.038193 2.306225 7.760563 7.334076 18 C 5.205204 7.340291 1.378902 6.862080 6.510473 19 C 8.153808 10.291454 6.487317 1.163393 8.995589 20 C 5.571644 7.816435 2.463805 5.392680 6.790975 21 C 6.484711 8.741783 3.732155 4.833293 7.658260 22 C 7.195944 9.447082 4.878059 3.511570 8.257589 23 C 7.107260 9.315355 5.090769 2.592160 8.072509 24 C 6.282365 8.450245 4.254838 3.508806 7.250473 25 C 5.461619 7.662176 2.874314 4.831882 6.568723 26 C 4.038726 4.387493 4.420208 11.328509 4.670486 27 C 4.424071 4.509396 5.174972 11.496606 4.808502 28 C 5.511658 5.091563 6.526054 12.810285 5.660815 29 C 6.199374 5.544592 7.204699 13.900925 6.329430 30 C 5.931101 5.440978 6.687809 13.772193 6.224260 31 C 4.918570 4.881705 5.361928 12.552463 5.443753 32 H 2.099875 2.150370 6.313929 9.516856 1.081846 33 H 3.233004 2.149078 6.141085 12.207357 3.145241 34 H 3.253576 5.036407 1.895073 8.154035 4.392383 35 H 5.085760 6.140673 3.320042 10.943677 6.145668 36 H 6.891100 8.932551 3.350323 7.717701 8.192040 37 H 6.866072 9.078095 4.071754 5.637417 8.065444 38 H 8.028666 10.258652 5.835263 3.496418 9.057843 39 H 6.535393 8.586115 4.895146 3.491774 7.379552 40 H 5.054233 7.148934 2.531028 5.644850 6.138767 41 H 4.221131 4.581918 4.915590 10.690382 4.619382 42 H 7.148847 6.273379 8.278437 14.902944 7.157765 43 H 6.724223 6.107167 7.451609 14.685230 6.989078 44 H 3.260305 3.959814 4.072874 10.933606 4.116514 45 H 2.518550 4.188086 2.737484 9.176410 3.747568 46 H 5.643980 6.973268 3.008330 9.674010 6.673200 47 H 6.636642 7.928781 3.490617 10.588063 7.744698 48 H 6.090363 6.955101 4.190621 11.353539 6.994396 11 12 13 14 15 11 C 0.000000 12 C 2.524335 0.000000 13 C 3.385954 1.554154 0.000000 14 C 4.798238 2.544159 1.565876 0.000000 15 C 5.896911 3.919079 2.563964 1.534472 0.000000 16 C 5.448553 2.967639 2.521620 1.504634 2.482272 17 C 7.216684 4.795510 4.820062 3.915411 4.667946 18 C 6.652838 4.373659 4.265022 3.671972 4.355544 19 C 10.299072 8.927174 8.911762 8.922265 9.290940 20 C 7.348343 5.342339 5.273307 4.935510 5.495148 21 C 8.336972 6.386068 6.519235 6.146181 6.782767 22 C 9.203118 7.459178 7.583511 7.345434 7.904060 23 C 9.191351 7.642880 7.614515 7.545802 7.959546 24 C 8.304709 6.798010 6.583102 6.603961 6.902544 25 C 7.340785 5.605085 5.329720 5.242084 5.589158 26 C 3.317202 2.518059 1.524188 2.538165 2.998734 27 C 3.748434 3.590764 2.533692 3.618837 3.657260 28 C 4.414723 4.730921 3.808456 4.767642 4.651220 29 C 4.717338 5.088849 4.353759 5.127549 5.096974 30 C 4.375578 4.396027 3.851078 4.429790 4.644480 31 C 3.677954 3.108895 2.564058 3.134064 3.625883 32 H 3.130206 4.458241 5.219014 6.629779 7.636162 33 H 1.080922 2.859210 3.591628 4.876494 5.922151 34 H 4.394646 2.665106 1.922170 2.465266 3.059675 35 H 4.916968 2.738367 2.169527 1.093170 2.153770 36 H 8.140505 5.757579 5.880837 4.951377 5.664363 37 H 8.591525 6.546612 6.814032 6.310616 7.053758 38 H 10.040795 8.320912 8.545182 8.274717 8.880056 39 H 8.545491 7.251217 6.922595 7.080859 7.248693 40 H 6.793913 5.119668 4.614292 4.621735 4.822639 41 H 4.042354 3.835365 2.726226 3.855495 3.803035 42 H 5.550827 6.137016 5.437664 6.178217 6.060593 43 H 5.018429 5.075419 4.700887 5.107830 5.361553 44 H 2.723255 1.090986 2.191221 2.819469 4.230478 45 H 3.301271 1.090972 2.176457 2.727146 4.174295 46 H 6.080435 4.228019 2.789635 2.171073 1.092497 47 H 6.847839 4.710588 3.514613 2.170993 1.092960 48 H 5.881574 4.241432 2.830991 2.174732 1.092699 16 17 18 19 20 16 C 0.000000 17 C 2.432738 0.000000 18 C 2.230332 1.371748 0.000000 19 C 7.741049 6.610072 5.698703 0.000000 20 C 3.598311 2.535506 1.469480 4.229292 0.000000 21 C 4.721971 3.028699 2.502509 3.717285 1.403364 22 C 5.979267 4.406415 3.774318 2.451918 2.425090 23 C 6.328640 5.206137 4.269937 1.428771 2.800522 24 C 5.548391 4.944329 3.765268 2.451966 2.425685 25 C 4.165077 3.763613 2.487465 3.717785 1.402817 26 C 3.864654 6.249384 5.752160 10.276327 6.755478 27 C 4.868190 7.233784 6.545296 10.509903 7.359062 28 C 6.124174 8.527795 7.899368 11.844979 8.739939 29 C 6.580212 8.994692 8.551609 12.896242 9.541921 30 C 5.879372 8.230033 7.967294 12.716252 9.092167 31 C 4.538297 6.868585 6.614647 11.475287 7.763312 32 H 6.754228 7.927954 7.015958 8.773127 7.083133 33 H 5.731906 7.635191 7.206763 11.223535 8.051652 34 H 2.417150 4.170153 3.151593 7.092392 3.765006 35 H 2.119136 4.265002 4.332189 9.799518 5.701232 36 H 3.491400 1.080598 2.215741 6.606366 2.940207 37 H 4.826743 2.742264 2.729278 4.582655 2.163515 38 H 6.865295 5.069092 4.647596 2.675784 3.408018 39 H 6.191000 5.882922 4.634531 2.676159 3.408815 40 H 3.789987 4.035064 2.689192 4.591623 2.153108 41 H 4.881354 7.125529 6.262883 9.746409 6.891348 42 H 7.644501 10.061350 9.628351 13.914380 10.612734 43 H 6.528418 8.796085 8.673063 13.611349 9.871795 44 H 3.388158 5.156863 5.004067 9.844223 6.111925 45 H 2.548387 3.929774 3.520984 8.087896 4.454971 46 H 2.767919 4.790155 4.198075 8.609248 5.105256 47 H 2.692213 4.475854 4.408844 9.476033 5.606777 48 H 3.437022 5.702871 5.410638 10.267727 6.541030 21 22 23 24 25 21 C 0.000000 22 C 1.385351 0.000000 23 C 2.411600 1.402907 0.000000 24 C 2.791378 2.429236 1.402064 0.000000 25 C 2.416208 2.790743 2.411280 1.386283 0.000000 26 C 8.028208 9.067195 9.018902 7.910836 6.702756 27 C 8.692422 9.598765 9.350495 8.127618 7.044378 28 C 10.076038 10.982420 10.709981 9.465677 8.407264 29 C 10.840440 11.845604 11.699588 10.511052 9.372412 30 C 10.324103 11.428438 11.445450 10.352545 9.125831 31 C 8.969545 10.097694 10.176128 9.135630 7.877174 32 H 7.857847 8.286630 7.994860 7.228028 6.741608 33 H 9.066650 10.018372 10.065530 9.162955 8.118437 34 H 5.100081 5.995144 5.838999 4.719183 3.523363 35 H 6.799452 8.069720 8.400413 7.546880 6.172720 36 H 2.933080 4.253204 5.274565 5.287694 4.290330 37 H 1.084934 2.132969 3.389580 3.876083 3.404633 38 H 2.146819 1.084557 2.160225 3.411853 3.875275 39 H 3.876069 3.412094 2.159518 1.084698 2.148198 40 H 3.398374 3.874914 3.394453 2.142356 1.084196 41 H 8.243943 9.036547 8.656708 7.380319 6.397042 42 H 11.918077 12.912300 12.737570 11.528579 10.411820 43 H 11.056591 12.212498 12.312526 11.266124 10.007462 44 H 7.075236 8.225857 8.531782 7.755986 6.526912 45 H 5.397137 6.491883 6.783907 6.064357 4.878544 46 H 6.459448 7.453462 7.340098 6.187776 4.953206 47 H 6.799929 7.963962 8.128512 7.169183 5.852450 48 H 7.843900 8.952092 8.958616 7.850054 6.564410 26 27 28 29 30 26 C 0.000000 27 C 1.395996 0.000000 28 C 2.409899 1.386414 0.000000 29 C 2.829680 2.430752 1.386329 0.000000 30 C 2.446051 2.787333 2.382498 1.391419 0.000000 31 C 1.396804 2.381093 2.723868 2.397129 1.385873 32 H 5.641366 5.642458 6.469030 7.227378 7.226879 33 H 3.162606 3.688610 4.101932 4.095956 3.617021 34 H 3.193978 3.609499 4.994399 5.877676 5.634225 35 H 2.767820 4.041992 5.001374 5.063194 4.114112 36 H 7.304880 8.310766 9.599599 10.036483 9.227793 37 H 8.333843 9.139365 10.509767 11.160360 10.519506 38 H 10.045028 10.622936 12.008530 12.841535 12.377574 39 H 8.131849 8.163437 9.447265 10.585148 10.568698 40 H 5.885102 6.108353 7.449147 8.464695 8.311325 41 H 2.148352 1.082855 2.147668 3.405761 3.870083 42 H 3.913673 3.407701 2.149750 1.084172 2.164268 43 H 3.413471 3.871206 3.380160 2.164133 1.084386 44 H 2.742953 3.995925 4.934077 4.989323 4.051132 45 H 3.461551 4.494090 5.718837 6.140546 5.432014 46 H 3.325955 3.647123 4.728559 5.440355 5.229684 47 H 4.007738 4.718991 5.632428 5.960650 5.413687 48 H 2.667263 3.184253 3.921774 4.236519 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.483039 0.000000 33 H 3.112087 4.161210 0.000000 34 H 4.433444 5.023707 4.971066 0.000000 35 H 2.843611 7.122803 4.791406 3.470259 0.000000 36 H 7.868358 8.735916 8.563986 5.213815 5.208595 37 H 9.141667 8.332914 9.254444 5.631174 6.810839 38 H 11.030828 9.044464 10.858760 7.020102 8.936010 39 H 9.429227 7.266177 9.429555 5.006223 8.086162 40 H 7.122281 6.380383 7.533444 2.733943 5.635972 41 H 3.370179 5.310576 4.250345 3.170952 4.519091 42 H 3.390768 8.012469 4.863509 6.931993 6.069991 43 H 2.136932 8.012081 4.118617 6.555877 4.589636 44 H 2.804372 5.153670 2.682679 3.646555 2.567890 45 H 4.102209 4.596706 3.788783 2.561261 3.016191 46 H 4.257152 7.415842 6.259227 2.640826 3.063117 47 H 4.437402 8.591472 6.841212 3.867987 2.510374 48 H 3.075130 7.888638 5.746715 3.736261 2.475217 36 37 38 39 40 36 H 0.000000 37 H 2.315647 0.000000 38 H 4.712955 2.456146 0.000000 39 H 6.300961 4.960747 4.308010 0.000000 40 H 4.762368 4.301886 4.959457 2.471508 0.000000 41 H 8.202918 8.802012 10.083365 7.313941 5.413770 42 H 11.099179 12.243651 13.913441 11.561330 9.483945 43 H 9.745243 11.168743 13.129873 11.534459 9.235292 44 H 6.052589 7.094161 9.033009 8.266889 6.087643 45 H 4.839965 5.507556 7.311698 6.632945 4.569044 46 H 5.797733 6.887769 8.476177 6.419473 4.079966 47 H 5.361761 6.975833 8.889471 7.593513 5.201321 48 H 6.696520 8.117383 9.938819 8.119830 5.731618 41 42 43 44 45 41 H 0.000000 42 H 4.291601 0.000000 43 H 4.954043 2.521243 0.000000 44 H 4.485119 5.989131 4.528165 0.000000 45 H 4.574825 7.199835 6.081539 1.771337 0.000000 46 H 3.479214 6.394794 6.068249 4.773158 4.408442 47 H 4.880958 6.874154 5.998617 4.913310 4.818603 48 H 3.541658 5.132894 4.556300 4.419009 4.734453 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.775404 1.770443 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292696 0.0727001 0.0656621 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.8732120950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.008449 -0.007770 0.012679 Rot= 1.000000 0.000373 -0.000031 -0.000234 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3464 3389. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1113 586. Error on total polarization charges = 0.01062 SCF Done: E(RAPF) = -1794.21022472 A.U. after 10 cycles NFock= 10 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 -0.000066426 -0.000186051 -0.000080660 2 9 -0.000470879 -0.000137934 0.000071341 3 9 -0.000434176 0.000171061 0.000205264 4 8 -0.000765468 -0.000321774 0.000494456 5 7 -0.001490114 -0.001010913 -0.000432575 6 7 0.000169320 0.001004411 -0.000862213 7 7 -0.000311754 -0.000912167 0.000526631 8 7 -0.000192541 -0.000216642 -0.000118358 9 7 -0.000366879 0.000142251 -0.000112127 10 6 0.001654185 0.000270147 0.000716928 11 6 -0.000339953 0.000394697 0.000027714 12 6 0.000256767 0.000360903 0.000233610 13 6 0.000484063 -0.000045420 0.000094887 14 6 0.000422140 -0.000029708 0.000144154 15 6 -0.000164020 -0.000033452 0.000008409 16 6 -0.000009655 -0.000086387 0.000165001 17 6 -0.000032987 0.000254689 0.000284100 18 6 -0.000033722 -0.000165003 -0.000294487 19 6 0.000591004 -0.000240547 0.000097031 20 6 0.000065524 -0.000018207 -0.000011772 21 6 0.000131201 -0.000094642 -0.000051042 22 6 -0.000109594 0.000089985 -0.000324338 23 6 -0.000048179 -0.000009035 0.000122679 24 6 -0.000320362 0.000131090 0.000052573 25 6 -0.000017392 -0.000014070 0.000053678 26 6 0.000092276 0.000225312 -0.000245262 27 6 -0.000055047 -0.000141483 -0.000079169 28 6 0.000451339 -0.000162806 -0.000424040 29 6 -0.000012797 0.000022482 0.000042952 30 6 0.000010113 -0.000046150 0.000087465 31 6 0.000368221 0.000022973 -0.000244306 32 1 0.000149360 0.000041418 0.000055661 33 1 -0.000083132 -0.000093231 -0.000113015 34 1 0.000495224 0.000439707 -0.000207365 35 1 -0.000096822 0.000261484 -0.000114566 36 1 0.000006977 0.000014525 0.000021811 37 1 -0.000049685 0.000051749 0.000004264 38 1 0.000064662 -0.000038646 0.000052274 39 1 0.000052308 -0.000024091 0.000040764 40 1 -0.000033984 0.000014072 0.000000157 41 1 -0.000069634 0.000127952 0.000048289 42 1 0.000054536 -0.000030955 0.000007732 43 1 -0.000049767 0.000008603 0.000028725 44 1 0.000048205 -0.000064937 -0.000079399 45 1 -0.000007415 0.000065207 0.000114019 46 1 0.000005157 0.000051566 -0.000016035 47 1 -0.000002055 -0.000031539 0.000014615 48 1 0.000061856 -0.000010494 -0.000006454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654185 RMS 0.000322612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001290182 RMS 0.000223513 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.29D-06 DEPred=-4.29D-05 R=-3.01D-02 Trust test=-3.01D-02 RLast= 9.39D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00246 0.00313 0.00547 0.00745 0.00821 Eigenvalues --- 0.01089 0.01168 0.01299 0.01478 0.01666 Eigenvalues --- 0.01700 0.01707 0.01789 0.01805 0.01994 Eigenvalues --- 0.02062 0.02069 0.02131 0.02137 0.02159 Eigenvalues --- 0.02170 0.02173 0.02174 0.02197 0.02204 Eigenvalues --- 0.02210 0.02227 0.02231 0.02244 0.02245 Eigenvalues --- 0.02252 0.02259 0.02266 0.02386 0.02464 Eigenvalues --- 0.02494 0.02516 0.02551 0.04221 0.04493 Eigenvalues --- 0.04986 0.05370 0.05489 0.05573 0.05620 Eigenvalues --- 0.05902 0.06694 0.07220 0.09609 0.12717 Eigenvalues --- 0.15702 0.15894 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16023 0.16324 0.16453 Eigenvalues --- 0.17362 0.18707 0.20779 0.21943 0.22006 Eigenvalues --- 0.22372 0.22957 0.23114 0.23532 0.23660 Eigenvalues --- 0.23831 0.24032 0.24567 0.24899 0.24979 Eigenvalues --- 0.24998 0.24999 0.25000 0.25029 0.25189 Eigenvalues --- 0.26104 0.27266 0.28605 0.29035 0.29420 Eigenvalues --- 0.30395 0.31969 0.33235 0.34353 0.34433 Eigenvalues --- 0.34495 0.34568 0.34598 0.34758 0.35334 Eigenvalues --- 0.35377 0.35414 0.35450 0.35460 0.35493 Eigenvalues --- 0.35512 0.35682 0.35813 0.35835 0.35947 Eigenvalues --- 0.36644 0.39074 0.40963 0.41616 0.42350 Eigenvalues --- 0.42869 0.43024 0.44818 0.45295 0.45375 Eigenvalues --- 0.46621 0.46635 0.46884 0.46964 0.47445 Eigenvalues --- 0.47676 0.47995 0.48097 0.49070 0.51952 Eigenvalues --- 0.52431 0.53592 0.54139 0.56492 0.59233 Eigenvalues --- 0.62922 0.64100 1.26170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.41268647D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48809 1.39043 -0.21027 -0.17813 -0.20059 RFO-DIIS coefs: -0.28953 Iteration 1 RMS(Cart)= 0.01988197 RMS(Int)= 0.00005985 Iteration 2 RMS(Cart)= 0.00011773 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28239 0.00009 0.00118 -0.00076 0.00042 3.28280 R2 3.23987 0.00001 -0.00019 0.00045 0.00025 3.24012 R3 2.55832 0.00038 0.00015 0.00051 0.00066 2.55898 R4 2.54294 -0.00050 -0.00037 -0.00067 -0.00104 2.54190 R5 2.65497 -0.00022 -0.00029 -0.00052 -0.00081 2.65415 R6 1.85005 -0.00048 -0.00102 0.00009 -0.00093 1.84912 R7 2.55166 0.00065 0.00072 -0.00020 0.00052 2.55218 R8 2.54221 -0.00010 -0.00009 0.00033 0.00024 2.54246 R9 2.73470 -0.00038 0.00004 -0.00123 -0.00119 2.73350 R10 2.49768 0.00016 -0.00001 0.00011 0.00010 2.49778 R11 2.56695 -0.00027 0.00007 -0.00040 -0.00033 2.56662 R12 2.49933 0.00059 0.00058 -0.00063 -0.00005 2.49929 R13 2.46666 -0.00025 -0.00030 -0.00017 -0.00047 2.46620 R14 2.60575 -0.00012 0.00019 -0.00053 -0.00034 2.60540 R15 2.19849 -0.00038 0.00008 -0.00036 -0.00028 2.19821 R16 2.04439 0.00016 0.00022 -0.00004 0.00017 2.04457 R17 2.04265 0.00009 -0.00001 0.00023 0.00021 2.04286 R18 2.93692 0.00015 0.00076 -0.00088 -0.00013 2.93680 R19 2.06167 -0.00006 -0.00031 0.00045 0.00014 2.06180 R20 2.06164 0.00009 -0.00019 0.00063 0.00044 2.06208 R21 2.95908 0.00020 0.00113 -0.00166 -0.00052 2.95855 R22 2.88030 0.00048 0.00082 0.00013 0.00094 2.88124 R23 2.89973 0.00002 -0.00011 0.00016 0.00005 2.89979 R24 2.84335 0.00006 0.00056 -0.00114 -0.00058 2.84277 R25 2.06579 0.00025 -0.00006 0.00058 0.00052 2.06631 R26 2.06452 -0.00003 -0.00001 -0.00004 -0.00005 2.06447 R27 2.06540 0.00002 -0.00019 0.00030 0.00012 2.06551 R28 2.06490 0.00000 0.00011 -0.00016 -0.00005 2.06485 R29 2.59223 0.00006 -0.00002 0.00018 0.00016 2.59239 R30 2.04203 0.00001 0.00010 -0.00012 -0.00002 2.04202 R31 2.77692 -0.00007 -0.00002 -0.00014 -0.00016 2.77676 R32 2.69999 0.00018 -0.00029 0.00075 0.00046 2.70044 R33 2.65197 -0.00012 0.00034 -0.00071 -0.00037 2.65160 R34 2.65094 -0.00016 0.00050 -0.00098 -0.00048 2.65046 R35 2.61793 -0.00008 -0.00023 0.00016 -0.00007 2.61786 R36 2.05023 0.00006 -0.00002 0.00019 0.00017 2.05040 R37 2.65111 -0.00006 0.00050 -0.00076 -0.00026 2.65085 R38 2.04952 0.00004 0.00007 0.00001 0.00008 2.04960 R39 2.64952 -0.00012 0.00026 -0.00055 -0.00029 2.64922 R40 2.61969 -0.00008 -0.00030 0.00026 -0.00004 2.61965 R41 2.04978 0.00004 0.00013 -0.00008 0.00005 2.04984 R42 2.04883 -0.00001 -0.00003 0.00007 0.00003 2.04886 R43 2.63805 0.00005 0.00028 -0.00030 -0.00002 2.63803 R44 2.63958 0.00003 -0.00012 0.00011 -0.00000 2.63957 R45 2.61994 0.00015 0.00021 0.00002 0.00023 2.62017 R46 2.04630 -0.00010 -0.00006 -0.00011 -0.00017 2.04613 R47 2.61978 -0.00005 0.00022 -0.00027 -0.00005 2.61973 R48 2.62940 0.00001 -0.00021 0.00024 0.00003 2.62943 R49 2.04879 -0.00001 0.00008 -0.00011 -0.00003 2.04875 R50 2.61892 -0.00011 0.00000 -0.00020 -0.00020 2.61872 R51 2.04919 0.00003 -0.00002 0.00009 0.00007 2.04926 A1 1.56438 0.00001 0.00030 -0.00057 -0.00027 1.56411 A2 1.85162 0.00048 0.00035 0.00246 0.00281 1.85443 A3 1.91524 -0.00078 -0.00140 -0.00014 -0.00153 1.91370 A4 2.10998 0.00066 0.00002 0.00099 0.00101 2.11099 A5 2.25742 0.00013 0.00133 -0.00078 0.00055 2.25797 A6 1.78479 0.00124 0.00254 -0.00004 0.00250 1.78729 A7 1.78232 0.00096 0.00190 0.00019 0.00209 1.78441 A8 1.96098 -0.00001 -0.00023 -0.00001 -0.00023 1.96075 A9 2.01352 -0.00129 -0.00275 -0.00001 -0.00276 2.01075 A10 2.11973 0.00069 0.00148 0.00007 0.00155 2.12128 A11 2.14991 0.00060 0.00126 -0.00005 0.00122 2.15113 A12 1.92890 -0.00012 -0.00029 0.00001 -0.00029 1.92861 A13 2.14625 -0.00003 -0.00057 0.00047 -0.00010 2.14614 A14 2.20791 0.00016 0.00088 -0.00043 0.00044 2.20835 A15 1.96919 -0.00018 -0.00109 0.00058 -0.00051 1.96869 A16 1.89825 0.00003 0.00081 -0.00095 -0.00014 1.89811 A17 1.85709 0.00007 0.00031 0.00028 0.00060 1.85768 A18 1.93118 -0.00004 -0.00018 -0.00103 -0.00120 1.92997 A19 1.91094 0.00015 0.00067 0.00030 0.00097 1.91191 A20 1.89449 -0.00002 -0.00050 0.00089 0.00039 1.89488 A21 1.91610 -0.00027 0.00054 -0.00022 0.00031 1.91642 A22 1.92561 0.00028 0.00044 -0.00045 -0.00001 1.92559 A23 1.87168 0.00019 -0.00007 0.00138 0.00131 1.87299 A24 1.90693 0.00019 0.00038 -0.00096 -0.00058 1.90635 A25 1.91576 0.00014 -0.00054 0.00037 -0.00017 1.91559 A26 1.92758 -0.00054 -0.00076 -0.00008 -0.00084 1.92674 A27 1.94740 0.00000 -0.00044 0.00084 0.00039 1.94780 A28 1.92688 0.00073 0.00228 -0.00208 0.00019 1.92707 A29 1.88555 -0.00039 -0.00070 -0.00039 -0.00108 1.88447 A30 1.91154 -0.00054 0.00056 -0.00137 -0.00081 1.91072 A31 1.90142 0.00018 -0.00080 0.00152 0.00072 1.90214 A32 1.88983 0.00002 -0.00097 0.00158 0.00062 1.89045 A33 1.92580 -0.00005 -0.00005 -0.00067 -0.00072 1.92507 A34 1.92521 0.00003 -0.00022 0.00073 0.00051 1.92572 A35 1.93065 0.00002 0.00008 0.00013 0.00020 1.93085 A36 1.89613 0.00001 0.00016 -0.00008 0.00008 1.89622 A37 1.89675 -0.00002 0.00008 -0.00050 -0.00043 1.89632 A38 1.88840 0.00001 -0.00002 0.00039 0.00037 1.88876 A39 1.98170 0.00003 -0.00029 0.00065 0.00035 1.98205 A40 2.14310 0.00001 -0.00152 0.00163 0.00009 2.14319 A41 2.15806 -0.00004 0.00179 -0.00221 -0.00044 2.15762 A42 1.92879 -0.00015 -0.00053 0.00036 -0.00017 1.92861 A43 2.10515 0.00008 0.00047 -0.00021 0.00026 2.10541 A44 2.24906 0.00006 0.00001 -0.00016 -0.00015 2.24891 A45 1.98879 0.00013 0.00079 -0.00041 0.00038 1.98916 A46 2.08965 -0.00010 -0.00042 -0.00002 -0.00045 2.08920 A47 2.20466 -0.00002 -0.00037 0.00045 0.00008 2.20474 A48 2.11454 0.00004 0.00006 0.00025 0.00031 2.11485 A49 2.09406 -0.00002 -0.00038 0.00023 -0.00015 2.09391 A50 2.07459 -0.00002 0.00031 -0.00048 -0.00016 2.07442 A51 2.10879 -0.00000 -0.00023 0.00030 0.00007 2.10886 A52 2.09885 -0.00002 0.00030 -0.00061 -0.00031 2.09854 A53 2.07539 0.00003 -0.00006 0.00030 0.00024 2.07563 A54 2.08993 0.00009 -0.00017 0.00058 0.00040 2.09033 A55 2.09858 0.00004 -0.00016 0.00059 0.00042 2.09900 A56 2.09463 -0.00013 0.00034 -0.00116 -0.00083 2.09381 A57 2.09380 0.00013 -0.00018 0.00057 0.00040 2.09420 A58 2.09490 0.00004 -0.00027 0.00067 0.00040 2.09530 A59 2.09448 -0.00017 0.00044 -0.00125 -0.00080 2.09368 A60 2.08937 0.00012 -0.00031 0.00093 0.00062 2.08999 A61 2.09453 -0.00012 0.00036 -0.00114 -0.00078 2.09374 A62 2.09928 0.00000 -0.00005 0.00021 0.00017 2.09945 A63 2.10918 -0.00001 -0.00004 -0.00009 -0.00013 2.10905 A64 2.08364 -0.00003 0.00007 -0.00049 -0.00042 2.08321 A65 2.09034 0.00004 -0.00003 0.00058 0.00055 2.09089 A66 2.09980 0.00023 0.00059 -0.00014 0.00045 2.10025 A67 2.14148 -0.00015 -0.00019 -0.00022 -0.00041 2.14107 A68 2.04181 -0.00008 -0.00036 0.00033 -0.00002 2.04179 A69 2.09476 0.00003 0.00026 -0.00016 0.00010 2.09487 A70 2.08768 -0.00009 -0.00016 -0.00031 -0.00048 2.08720 A71 2.10074 0.00006 -0.00009 0.00047 0.00038 2.10112 A72 2.06891 0.00012 0.00023 0.00024 0.00047 2.06937 A73 2.07653 -0.00006 0.00009 -0.00030 -0.00021 2.07632 A74 2.13775 -0.00006 -0.00032 0.00006 -0.00026 2.13749 A75 2.06159 0.00002 0.00019 -0.00002 0.00017 2.06176 A76 2.10251 -0.00007 -0.00030 -0.00024 -0.00054 2.10197 A77 2.11908 0.00005 0.00012 0.00025 0.00037 2.11945 A78 2.08282 0.00002 -0.00010 0.00008 -0.00001 2.08280 A79 2.11856 0.00004 0.00011 0.00024 0.00035 2.11890 A80 2.08181 -0.00006 -0.00001 -0.00032 -0.00033 2.08148 A81 2.08274 0.00001 -0.00004 0.00012 0.00008 2.08282 A82 2.05280 -0.00007 -0.00028 0.00019 -0.00010 2.05270 A83 2.14763 0.00006 0.00033 -0.00030 0.00003 2.14766 A84 3.14544 -0.00035 -0.00311 -0.00617 -0.00928 3.13616 A85 3.14082 0.00007 0.00219 -0.00256 -0.00036 3.14045 D1 -0.00087 0.00016 0.00322 -0.00119 0.00202 0.00115 D2 3.11418 0.00001 0.00037 0.00150 0.00186 3.11604 D3 0.00995 -0.00020 -0.00327 0.00006 -0.00322 0.00673 D4 -3.11256 -0.00003 -0.00071 0.00066 -0.00005 -3.11261 D5 1.28677 -0.00022 -0.00781 -0.00108 -0.00889 1.27788 D6 -0.81583 -0.00046 -0.00891 0.00054 -0.00837 -0.82420 D7 -2.91594 -0.00009 -0.00820 0.00005 -0.00815 -2.92409 D8 0.00312 -0.00005 -0.00059 -0.00004 -0.00063 0.00249 D9 3.11235 -0.00000 -0.00207 0.00227 0.00021 3.11256 D10 -0.00455 0.00009 0.00057 0.00121 0.00178 -0.00277 D11 -3.13023 -0.00004 0.00032 -0.00217 -0.00186 -3.13209 D12 -3.11023 0.00003 0.00224 -0.00140 0.00084 -3.10939 D13 0.04727 -0.00009 0.00199 -0.00479 -0.00280 0.04447 D14 -1.56374 -0.00009 -0.00349 0.00135 -0.00214 -1.56588 D15 2.56983 0.00006 -0.00310 0.00295 -0.00015 2.56968 D16 0.53208 0.00003 -0.00309 0.00224 -0.00085 0.53123 D17 1.53847 -0.00006 -0.00535 0.00419 -0.00115 1.53731 D18 -0.61114 0.00010 -0.00496 0.00580 0.00084 -0.61031 D19 -2.64889 0.00006 -0.00495 0.00509 0.00013 -2.64876 D20 -0.00080 -0.00001 0.00045 -0.00115 -0.00070 -0.00150 D21 3.13312 0.00002 -0.00019 0.00056 0.00036 3.13348 D22 -0.00180 0.00005 -0.00013 0.00185 0.00172 -0.00008 D23 -3.13556 0.00003 0.00052 0.00011 0.00063 -3.13493 D24 0.00372 -0.00008 -0.00026 -0.00176 -0.00202 0.00170 D25 3.12871 0.00005 -0.00001 0.00179 0.00177 3.13048 D26 -0.00853 -0.00008 -0.00221 0.00199 -0.00022 -0.00875 D27 -3.12332 0.00007 0.00075 -0.00080 -0.00007 -3.12339 D28 0.01661 -0.00008 -0.00038 -0.00197 -0.00236 0.01425 D29 -3.13819 -0.00006 -0.00065 -0.00109 -0.00174 -3.13993 D30 0.91509 0.00006 0.00633 0.00244 0.00877 0.92386 D31 3.02896 0.00036 0.00744 0.00114 0.00859 3.03755 D32 -1.13813 -0.00010 0.00641 0.00067 0.00709 -1.13104 D33 3.04628 -0.00006 0.00648 0.00087 0.00735 3.05363 D34 -1.12303 0.00024 0.00759 -0.00043 0.00716 -1.11586 D35 0.99307 -0.00021 0.00656 -0.00090 0.00566 0.99873 D36 -1.14950 -0.00001 0.00617 0.00152 0.00769 -1.14181 D37 0.96437 0.00029 0.00729 0.00022 0.00751 0.97188 D38 3.08047 -0.00016 0.00626 -0.00025 0.00601 3.08648 D39 -1.05760 -0.00010 -0.00545 0.00066 -0.00479 -1.06239 D40 1.07241 -0.00028 -0.00347 -0.00196 -0.00543 1.06698 D41 3.13593 -0.00007 -0.00376 -0.00146 -0.00522 3.13071 D42 3.11750 -0.00006 -0.00663 0.00183 -0.00481 3.11269 D43 -1.03568 -0.00025 -0.00465 -0.00080 -0.00544 -1.04112 D44 1.02784 -0.00003 -0.00493 -0.00030 -0.00523 1.02261 D45 1.00860 -0.00002 -0.00573 0.00203 -0.00370 1.00489 D46 3.13860 -0.00020 -0.00375 -0.00059 -0.00434 3.13427 D47 -1.08106 0.00001 -0.00403 -0.00009 -0.00413 -1.08519 D48 -0.00153 -0.00003 -0.00993 -0.00252 -0.01244 -0.01397 D49 -3.12771 -0.00013 -0.01319 -0.00069 -0.01388 3.14159 D50 2.07917 -0.00016 -0.00962 -0.00177 -0.01139 2.06778 D51 -1.04702 -0.00027 -0.01289 0.00006 -0.01283 -1.05984 D52 -2.10039 -0.00018 -0.00998 -0.00277 -0.01274 -2.11314 D53 1.05661 -0.00028 -0.01324 -0.00094 -0.01418 1.04243 D54 1.00941 0.00029 0.00229 -0.00416 -0.00187 1.00754 D55 3.10455 0.00029 0.00232 -0.00422 -0.00190 3.10265 D56 -1.09002 0.00034 0.00219 -0.00318 -0.00099 -1.09101 D57 -1.12942 -0.00026 -0.00068 -0.00113 -0.00181 -1.13122 D58 0.96572 -0.00026 -0.00064 -0.00119 -0.00184 0.96388 D59 3.05434 -0.00021 -0.00078 -0.00015 -0.00093 3.05341 D60 3.08967 -0.00008 0.00064 -0.00314 -0.00250 3.08717 D61 -1.09837 -0.00008 0.00067 -0.00321 -0.00254 -1.10091 D62 0.99025 -0.00003 0.00054 -0.00216 -0.00163 0.98862 D63 2.38915 -0.00014 -0.00430 -0.00351 -0.00782 2.38133 D64 -0.78167 -0.00031 -0.00749 -0.00049 -0.00798 -0.78966 D65 -1.74304 -0.00002 -0.00298 -0.00477 -0.00775 -1.75079 D66 1.36933 -0.00019 -0.00616 -0.00175 -0.00791 1.36141 D67 0.32825 -0.00010 -0.00419 -0.00280 -0.00698 0.32127 D68 -2.84257 -0.00027 -0.00737 0.00022 -0.00715 -2.84972 D69 -0.01694 0.00020 0.00279 0.00103 0.00382 -0.01311 D70 3.13889 0.00018 0.00307 0.00009 0.00316 -3.14113 D71 3.10356 0.00001 -0.00003 0.00036 0.00033 3.10389 D72 -0.02380 -0.00001 0.00025 -0.00058 -0.00033 -0.02413 D73 2.85968 -0.00001 -0.00066 0.00046 -0.00021 2.85947 D74 -0.28155 -0.00004 -0.00126 0.00035 -0.00091 -0.28246 D75 -0.29690 0.00001 -0.00095 0.00145 0.00050 -0.29640 D76 2.84506 -0.00001 -0.00154 0.00134 -0.00021 2.84486 D77 3.13231 -0.00003 -0.00087 -0.00013 -0.00100 3.13131 D78 -0.02808 -0.00003 -0.00051 -0.00082 -0.00133 -0.02941 D79 -0.00965 -0.00001 -0.00028 -0.00002 -0.00030 -0.00995 D80 3.11315 -0.00001 0.00008 -0.00071 -0.00063 3.11251 D81 -3.13545 0.00003 0.00078 0.00023 0.00100 -3.13445 D82 -0.00287 0.00002 0.00049 0.00062 0.00110 -0.00176 D83 0.00650 0.00001 0.00019 0.00012 0.00031 0.00682 D84 3.13909 -0.00001 -0.00010 0.00051 0.00042 3.13950 D85 0.00641 -0.00000 0.00016 -0.00020 -0.00004 0.00637 D86 3.13815 0.00000 0.00034 -0.00031 0.00003 3.13818 D87 -3.11663 0.00000 -0.00020 0.00049 0.00029 -3.11634 D88 0.01512 0.00001 -0.00002 0.00038 0.00036 0.01548 D89 3.13752 0.00002 0.00040 0.00024 0.00063 3.13815 D90 0.00007 0.00001 0.00005 0.00033 0.00038 0.00045 D91 0.00575 0.00001 0.00022 0.00034 0.00056 0.00631 D92 -3.13170 0.00000 -0.00013 0.00043 0.00030 -3.13139 D93 -3.14061 -0.00002 -0.00048 -0.00014 -0.00062 -3.14123 D94 0.00475 -0.00001 -0.00017 -0.00047 -0.00064 0.00411 D95 -0.00316 -0.00001 -0.00013 -0.00024 -0.00037 -0.00353 D96 -3.14099 -0.00000 0.00018 -0.00056 -0.00038 -3.14137 D97 -0.00019 0.00000 0.00001 0.00001 0.00002 -0.00017 D98 -3.13274 0.00001 0.00030 -0.00038 -0.00008 -3.13281 D99 3.13763 -0.00001 -0.00030 0.00034 0.00003 3.13766 D100 0.00508 0.00001 -0.00001 -0.00005 -0.00006 0.00501 D101 -3.12725 -0.00003 -0.00117 0.00050 -0.00067 -3.12792 D102 0.01657 -0.00009 -0.00169 -0.00054 -0.00222 0.01435 D103 -0.00021 0.00006 0.00192 -0.00123 0.00069 0.00048 D104 -3.13958 0.00001 0.00140 -0.00227 -0.00087 -3.14044 D105 -0.00956 -0.00014 -0.00075 -0.00181 -0.00256 -0.01212 D106 3.12780 0.00005 0.00095 -0.00010 0.00085 3.12865 D107 -3.13623 -0.00025 -0.00392 -0.00003 -0.00396 -3.14018 D108 0.00114 -0.00006 -0.00222 0.00167 -0.00055 0.00059 D109 3.14078 -0.00003 -0.00062 0.00041 -0.00021 3.14057 D110 -0.00100 -0.00002 -0.00035 0.00017 -0.00019 -0.00119 D111 -0.00305 0.00003 -0.00010 0.00145 0.00135 -0.00169 D112 3.13836 0.00004 0.00016 0.00121 0.00138 3.13973 D113 -3.14051 -0.00003 -0.00077 0.00030 -0.00046 -3.14097 D114 0.00053 0.00002 0.00026 -0.00013 0.00013 0.00066 D115 0.00128 -0.00003 -0.00103 0.00054 -0.00049 0.00079 D116 -3.14087 0.00001 -0.00001 0.00011 0.00011 -3.14076 D117 -0.00035 0.00004 0.00077 -0.00014 0.00063 0.00028 D118 3.14123 0.00009 0.00147 -0.00006 0.00141 -3.14055 D119 -3.14138 -0.00000 -0.00027 0.00029 0.00002 -3.14136 D120 0.00020 0.00004 0.00043 0.00037 0.00081 0.00100 D121 3.13657 0.00019 0.00256 0.00068 0.00324 3.13981 D122 -0.00087 0.00000 0.00088 -0.00100 -0.00011 -0.00098 D123 -0.00501 0.00015 0.00187 0.00061 0.00248 -0.00254 D124 3.14074 -0.00004 0.00019 -0.00107 -0.00088 3.13986 Item Value Threshold Converged? Maximum Force 0.001290 0.000002 NO RMS Force 0.000224 0.000001 NO Maximum Displacement 0.082060 0.000006 NO RMS Displacement 0.019883 0.000004 NO Predicted change in Energy=-3.567582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977259 7.950869 6.688452 2 9 0 -1.997105 10.818471 2.791808 3 9 0 2.390334 9.353021 -0.038696 4 8 0 1.073890 8.419442 4.478399 5 7 0 1.116227 11.198061 5.101158 6 7 0 2.118763 10.920409 5.962454 7 7 0 2.709057 12.610599 4.578345 8 7 0 -0.492947 7.384000 6.487394 9 7 0 3.782827 4.248812 11.979860 10 6 0 3.046589 11.792902 5.608950 11 6 0 1.485438 12.202650 4.285921 12 6 0 -0.111313 10.433020 5.116827 13 6 0 -0.060076 9.193096 4.181333 14 6 0 -1.362444 8.346296 4.375930 15 6 0 -1.387380 7.126398 3.445382 16 6 0 -1.483126 7.890093 5.804326 17 6 0 -2.190860 7.253048 8.042880 18 6 0 -0.867242 7.023940 7.764551 19 6 0 2.996665 4.719038 11.262941 20 6 0 0.125002 6.437606 8.676026 21 6 0 -0.109238 6.369076 10.057804 22 6 0 0.825982 5.803819 10.909238 23 6 0 2.026814 5.299310 10.388440 24 6 0 2.276429 5.369100 9.010700 25 6 0 1.331385 5.933700 8.168183 26 6 0 0.067140 9.646525 2.731200 27 6 0 1.184267 9.286637 1.975369 28 6 0 1.301170 9.716066 0.662203 29 6 0 0.339203 10.503053 0.048112 30 6 0 -0.779993 10.869067 0.789410 31 6 0 -0.894860 10.440167 2.102116 32 1 0 3.999537 11.843476 6.118775 33 1 0 0.839923 12.603791 3.517134 34 1 0 0.886047 7.973577 5.328934 35 1 0 -2.218596 8.986486 4.146194 36 1 0 -2.741222 7.034363 8.946732 37 1 0 -1.022899 6.776450 10.477977 38 1 0 0.636844 5.758472 11.976258 39 1 0 3.204895 4.978808 8.607891 40 1 0 1.520021 5.980710 7.101542 41 1 0 1.955602 8.671172 2.421042 42 1 0 0.463915 10.819660 -0.981255 43 1 0 -1.565225 11.482556 0.361611 44 1 0 -0.937283 11.089402 4.838710 45 1 0 -0.258670 10.106752 6.147633 46 1 0 -0.509885 6.499237 3.619072 47 1 0 -2.284925 6.529286 3.625848 48 1 0 -1.390775 7.440524 2.398843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.936363 0.000000 3 F 8.719611 5.422999 0.000000 4 O 4.638502 4.246285 4.796743 0.000000 5 N 5.460805 3.894871 5.607639 2.847867 0.000000 6 N 5.942616 5.196514 6.208402 3.090148 1.350556 7 N 7.648518 5.343350 5.659547 4.499951 2.192192 8 N 2.556085 5.264545 7.401364 2.750123 4.365564 9 N 9.348957 12.688118 13.131553 9.000246 10.135056 10 C 7.225876 5.858724 6.187050 4.068159 2.082783 11 C 6.615547 4.034405 5.257522 3.810391 1.345410 12 C 4.104233 3.018360 5.831299 2.422146 1.446508 13 C 4.042120 2.885256 4.882492 1.404517 2.499930 14 C 2.848114 3.003978 5.880965 2.439584 3.847379 15 C 3.704723 3.798727 5.600694 2.965963 5.058466 16 C 1.737184 4.232592 7.161337 2.928587 4.265411 17 C 1.714599 6.350081 9.524132 4.972383 5.929054 18 C 2.543493 6.356353 8.770808 4.063768 5.333957 19 C 8.188923 11.571556 12.229818 7.963672 9.136814 20 C 3.983019 7.636710 9.464552 4.737946 6.035242 21 C 4.698951 8.726731 10.820863 6.060821 7.027744 22 C 6.073672 9.950337 11.614701 6.946843 7.931953 23 C 6.764719 10.215766 11.193297 6.750695 7.973694 24 C 6.297587 9.307703 9.888183 5.593964 7.113886 25 C 4.982267 7.990321 8.953546 4.456425 6.096428 26 C 5.272899 2.374497 3.627078 2.360505 3.020687 27 C 6.427732 3.624116 2.348502 2.651296 3.664523 28 C 7.598457 4.077883 1.345117 4.036860 4.683464 29 C 7.848993 3.617415 2.353136 4.950621 5.159465 30 C 6.938484 2.343826 3.610420 4.800644 4.721764 31 C 5.618494 1.354154 4.069086 3.688634 3.689596 32 H 8.009532 6.933906 6.834205 4.793147 3.124994 33 H 6.802781 3.429605 5.061147 4.299715 2.135779 34 H 4.095600 4.779434 5.742577 0.978514 3.240703 35 H 2.848009 2.289014 6.236175 3.357434 4.113886 36 H 2.448576 7.263351 10.604101 6.036516 6.856000 37 H 4.422588 8.738661 11.352941 6.564364 7.282629 38 H 6.769730 10.811817 12.663121 7.968040 8.779860 39 H 7.122950 9.746244 9.724233 5.782028 7.439006 40 H 4.927240 7.372103 7.944364 3.609338 5.602261 41 H 6.562221 4.513563 2.589251 2.252444 3.777928 42 H 8.882345 4.504734 2.598180 5.995077 6.128984 43 H 7.382112 2.556050 4.510168 5.770229 5.452929 44 H 4.175337 2.320869 6.154441 3.362042 2.073062 45 H 3.511559 3.845810 6.771706 2.721961 2.043626 46 H 4.197173 4.642409 5.471253 2.633244 5.188426 47 H 3.446704 4.378992 6.577264 3.947299 5.961697 48 H 4.601970 3.454357 4.888356 3.370075 5.263710 6 7 8 9 10 6 N 0.000000 7 N 2.262951 0.000000 8 N 4.427502 6.419862 0.000000 9 N 9.137203 11.218506 7.634058 0.000000 10 C 1.321768 1.358198 5.721747 9.901709 0.000000 11 C 2.203635 1.322565 5.655075 11.302134 2.086981 12 C 2.434311 3.603650 3.364613 10.025467 3.473298 13 C 3.302021 4.416451 2.962789 10.001544 4.295165 14 C 4.611065 5.899353 2.477967 10.054002 5.730532 15 C 5.746582 6.938362 3.181226 10.385031 6.790976 16 C 4.709716 6.431221 1.305054 8.895303 5.982341 17 C 6.029142 8.044596 2.306425 7.759523 7.346098 18 C 5.229364 7.358843 1.378721 6.862457 6.535111 19 C 8.205052 10.346172 6.487316 1.163244 9.055919 20 C 5.606610 7.846921 2.463257 5.393127 6.828017 21 C 6.515405 8.770624 3.731639 4.830942 7.692166 22 C 7.233356 9.484641 4.877422 3.508164 8.300196 23 C 7.155037 9.363632 5.090510 2.592247 8.127128 24 C 6.335116 8.501308 4.253979 3.512862 7.309602 25 C 5.509307 7.704926 2.873432 4.835008 6.619807 26 C 4.033974 4.379202 4.420600 11.334874 4.665350 27 C 4.409007 4.488785 5.176045 11.498785 4.790878 28 C 5.496505 5.069185 6.526119 12.811668 5.641811 29 C 6.190353 5.530006 7.203146 13.904701 6.317955 30 C 5.930077 5.437135 6.685440 13.779452 6.222874 31 C 4.920850 4.881669 5.360256 12.561189 5.446355 32 H 2.100905 2.150986 6.340759 9.595739 1.081938 33 H 3.232461 2.149390 6.151846 12.250882 3.146841 34 H 3.256494 5.038722 1.895061 8.154756 4.396997 35 H 5.084441 6.132104 3.320699 10.946642 6.143109 36 H 6.901212 8.937715 3.350423 7.715075 8.202636 37 H 6.887117 9.097826 4.071206 5.633792 8.089063 38 H 8.062723 10.294407 5.834930 3.489455 9.097462 39 H 6.593985 8.644497 4.894434 3.498154 7.446515 40 H 5.104570 7.192757 2.529514 5.649580 6.191914 41 H 4.198487 4.554200 4.918071 10.689576 4.593278 42 H 7.138892 6.257578 8.276477 14.905762 7.144802 43 H 6.727349 6.109240 7.448031 14.693960 6.992832 44 H 3.260487 3.959497 4.079901 10.957606 4.118180 45 H 2.519626 4.187996 2.753853 9.201307 3.749402 46 H 5.652255 6.973559 3.001726 9.664087 6.680643 47 H 6.643354 7.926504 3.482839 10.573916 7.750056 48 H 6.093093 6.948994 4.186351 11.346765 6.995582 11 12 13 14 15 11 C 0.000000 12 C 2.524204 0.000000 13 C 3.384814 1.554087 0.000000 14 C 4.794788 2.543359 1.565599 0.000000 15 C 5.893040 3.918651 2.564098 1.534501 0.000000 16 C 5.451245 2.970018 2.521308 1.504327 2.481332 17 C 7.220004 4.795678 4.818253 3.915097 4.668897 18 C 6.667459 4.382202 4.265701 3.671050 4.351581 19 C 10.342489 8.948958 8.916840 8.921310 9.280596 20 C 7.372892 5.356032 5.275343 4.934210 5.488294 21 C 8.359916 6.397569 6.520000 6.145211 6.777263 22 C 9.232998 7.473958 7.585314 7.344216 7.896665 23 C 9.229840 7.662668 7.618718 7.544633 7.949907 24 C 8.345455 6.819593 6.588246 6.601984 6.890889 25 C 7.375325 5.624592 5.334304 5.240088 5.578445 26 C 3.310967 2.518261 1.524687 2.537605 2.996118 27 C 3.732624 3.586291 2.534447 3.623903 3.666189 28 C 4.398680 4.727875 3.809300 4.771045 4.656261 29 C 4.707601 5.089179 4.354186 5.126130 5.091595 30 C 4.374495 4.400433 3.851273 4.423432 4.629329 31 C 3.679832 3.114880 2.564214 3.126205 3.609433 32 H 3.131942 4.460086 5.220982 6.634653 7.643084 33 H 1.081035 2.859391 3.589429 4.869724 5.913363 34 H 4.396840 2.662438 1.923372 2.470394 3.071473 35 H 4.907453 2.734087 2.168670 1.093443 2.154527 36 H 8.142420 5.756342 5.878580 4.951205 5.666234 37 H 8.606797 6.553123 6.812850 6.309888 7.050723 38 H 10.069202 8.334443 8.546531 8.273994 8.873812 39 H 8.591848 7.275520 6.929262 7.078845 7.235511 40 H 6.829455 5.140370 4.619929 4.618827 4.809686 41 H 4.021214 3.826683 2.726534 3.864784 3.822451 42 H 5.540696 6.137344 5.438070 6.176775 6.054965 43 H 5.022478 5.082073 4.700785 5.098235 5.340168 44 H 2.722953 1.091060 2.190345 2.814171 4.224849 45 H 3.301616 1.091204 2.177278 2.730651 4.178356 46 H 6.079055 4.228094 2.788430 2.170557 1.092472 47 H 6.843858 4.710281 3.514882 2.171433 1.093022 48 H 5.874649 4.240223 2.831879 2.174878 1.092672 16 17 18 19 20 16 C 0.000000 17 C 2.432660 0.000000 18 C 2.229802 1.371832 0.000000 19 C 7.740840 6.610630 5.699219 0.000000 20 C 3.597563 2.535555 1.469396 4.229900 0.000000 21 C 4.721560 3.028940 2.502484 3.717744 1.403166 22 C 5.978682 4.406542 3.774223 2.452290 2.424931 23 C 6.328186 5.206489 4.270212 1.429013 2.800887 24 C 5.547116 4.943947 3.764844 2.452328 2.425355 25 C 4.163744 3.763322 2.487068 3.718346 1.402564 26 C 3.864257 6.248299 5.752012 10.278758 6.755847 27 C 4.870958 7.234753 6.545465 10.507462 7.357841 28 C 6.126002 8.528488 7.898917 11.841480 8.738022 29 C 6.578939 8.993334 8.550039 12.895322 9.540160 30 C 5.875208 8.226722 7.965250 12.719311 9.091511 31 C 4.533794 6.865130 6.613209 11.480244 7.763820 32 H 6.766662 7.943250 7.044291 8.844536 7.125657 33 H 5.731209 7.635344 7.217320 11.261368 8.071377 34 H 2.417839 4.165576 3.147708 7.089371 3.760509 35 H 2.119528 4.264943 4.332465 9.800927 5.701634 36 H 3.491389 1.080588 2.215730 6.606732 2.940177 37 H 4.826492 2.742441 2.729132 4.583231 2.163220 38 H 6.865190 5.069629 4.647813 2.675444 3.408040 39 H 6.189757 5.882650 4.634230 2.675843 3.408588 40 H 3.787797 4.034303 2.688296 4.592335 2.152633 41 H 4.886875 7.128063 6.263778 9.740758 6.889466 42 H 7.643131 10.059998 9.626453 13.912324 10.610389 43 H 6.521938 8.791021 8.670061 13.615985 9.871064 44 H 3.386139 5.153229 5.009334 9.865507 6.123124 45 H 2.555530 3.933058 3.533909 8.111169 4.472428 46 H 2.767130 4.792075 4.193807 8.596147 5.097025 47 H 2.690807 4.476924 4.402655 9.460306 5.596468 48 H 3.436270 5.703545 5.407259 10.258087 6.535017 21 22 23 24 25 21 C 0.000000 22 C 1.385313 0.000000 23 C 2.411730 1.402768 0.000000 24 C 2.790661 2.428420 1.401909 0.000000 25 C 2.415702 2.790284 2.411559 1.386260 0.000000 26 C 8.028194 9.067664 9.020639 7.912613 6.704041 27 C 8.689710 9.595437 9.348178 8.126241 7.043776 28 C 10.073177 10.978761 10.706726 9.462803 8.405173 29 C 10.839040 11.844147 11.698264 10.508963 9.370110 30 C 10.324870 11.430083 11.447347 10.352824 9.124804 31 C 8.971284 10.100614 10.179772 9.137906 7.877917 32 H 7.897280 8.336512 8.059019 7.297251 6.800335 33 H 9.085865 10.044054 10.098466 9.196933 8.146405 34 H 5.091879 5.987592 5.835381 4.719308 3.524310 35 H 6.800541 8.070786 8.401454 7.546798 6.172379 36 H 2.933330 4.253305 5.274760 5.287155 4.289957 37 H 1.085023 2.133156 3.389794 3.875448 3.404120 38 H 2.147078 1.084602 2.159632 3.410921 3.874859 39 H 3.875380 3.411168 2.158924 1.084727 2.148301 40 H 3.397764 3.874472 3.394827 2.142686 1.084212 41 H 8.239135 9.030350 8.651819 7.377683 6.396329 42 H 11.916250 12.910212 12.735262 11.525319 10.408522 43 H 11.058197 12.215497 12.315543 11.266738 10.006134 44 H 7.085624 8.240012 8.550470 7.775300 6.543203 45 H 5.411283 6.508808 6.805835 6.088451 4.901558 46 H 6.452498 7.444103 7.327961 6.173363 4.940093 47 H 6.791858 7.953101 8.113975 7.151825 5.836542 48 H 7.839006 8.945369 8.949770 7.839377 6.554842 26 27 28 29 30 26 C 0.000000 27 C 1.395984 0.000000 28 C 2.410065 1.386535 0.000000 29 C 2.829597 2.430662 1.386304 0.000000 30 C 2.445975 2.787275 2.382611 1.391434 0.000000 31 C 1.396802 2.381064 2.724008 2.397040 1.385766 32 H 5.636135 5.624143 6.448352 7.214412 7.224647 33 H 3.155996 3.674115 4.086849 4.086310 3.615781 34 H 3.196495 3.613787 4.998696 5.880847 5.636207 35 H 2.768112 4.047474 5.005919 5.063258 4.108733 36 H 7.303638 8.311565 9.600306 10.035252 9.224602 37 H 8.332951 9.136026 10.506762 11.159076 10.520307 38 H 10.045527 10.619106 12.004654 12.840573 12.380274 39 H 8.134407 8.162762 9.444561 10.582972 10.568970 40 H 5.886336 6.108971 7.447540 8.461489 8.308376 41 H 2.147976 1.082764 2.147928 3.405779 3.869941 42 H 3.913566 3.407447 2.149389 1.084154 2.164487 43 H 3.413294 3.871173 3.380394 2.164383 1.084421 44 H 2.744514 3.993702 4.933552 4.992299 4.058339 45 H 3.462655 4.490261 5.716264 6.141552 5.437228 46 H 3.320646 3.652603 4.729797 5.431689 5.212999 47 H 4.006217 4.728885 5.639045 5.956263 5.398509 48 H 2.665035 3.196608 3.929450 4.230585 3.836436 31 32 33 34 35 31 C 0.000000 32 H 6.485210 0.000000 33 H 3.113360 4.162905 0.000000 34 H 4.434867 5.029293 4.972286 0.000000 35 H 2.836145 7.121702 4.778613 3.473279 0.000000 36 H 7.864943 8.750014 8.562924 5.208423 5.208560 37 H 9.142990 8.360756 9.267219 5.620483 6.812153 38 H 11.034630 9.090934 10.883769 7.011114 8.937759 39 H 9.431836 7.345122 9.468330 5.009716 8.085943 40 H 7.121282 6.440951 7.561462 2.741456 5.634361 41 H 3.369894 5.283410 4.232216 3.175913 4.527637 42 H 3.390791 7.997453 4.853865 6.935191 6.070183 43 H 2.136662 8.015097 4.123012 6.557131 4.580429 44 H 2.812872 5.155520 2.682983 3.643242 2.558045 45 H 4.108784 4.598845 3.789675 2.555598 3.016963 46 H 4.240317 7.425920 6.252835 2.654417 3.063325 47 H 4.421429 8.599405 6.831991 3.878342 2.512567 48 H 3.054806 7.891726 5.734624 3.748799 2.475585 36 37 38 39 40 36 H 0.000000 37 H 2.316002 0.000000 38 H 4.713519 2.456801 0.000000 39 H 6.300510 4.960139 4.306815 0.000000 40 H 4.761628 4.301158 4.959058 2.472184 0.000000 41 H 8.205116 8.796342 10.075967 7.312413 5.416216 42 H 11.098032 12.242229 13.911962 11.557692 9.479578 43 H 9.740314 11.170605 13.134469 11.534900 9.231236 44 H 6.047593 7.100015 9.046617 8.288770 6.103890 45 H 4.841239 5.516053 7.326825 6.659201 4.593246 46 H 5.800792 6.883648 8.467956 6.403094 4.064109 47 H 5.364245 6.971763 8.880329 7.573827 5.182567 48 H 6.698024 8.114723 9.933147 8.107558 5.720067 41 42 43 44 45 41 H 0.000000 42 H 4.291475 0.000000 43 H 4.953923 2.521930 0.000000 44 H 4.479033 5.992338 4.537984 0.000000 45 H 4.566330 7.200793 6.089169 1.771833 0.000000 46 H 3.497313 6.385715 6.046343 4.768626 4.412584 47 H 4.901152 6.869413 5.975625 4.907324 4.823212 48 H 3.565561 5.126744 4.529765 4.412813 4.737495 46 47 48 46 H 0.000000 47 H 1.775307 0.000000 48 H 1.775090 1.770706 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2291987 0.0725384 0.0656096 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.4292810053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.003005 0.004832 -0.007109 Rot= 1.000000 -0.000217 0.000076 0.000141 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 3.77D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3050 2481. Error on total polarization charges = 0.01062 SCF Done: E(RAPF) = -1794.21025631 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000106963 -0.000027819 0.000030045 2 9 -0.000053345 0.000144067 0.000037508 3 9 -0.000101328 0.000036321 0.000052063 4 8 -0.000075597 0.000171503 -0.000196261 5 7 -0.000212083 -0.000295347 -0.000015272 6 7 -0.000001037 0.000227466 -0.000158578 7 7 -0.000148497 -0.000067613 0.000210617 8 7 -0.000095740 -0.000219328 0.000153277 9 7 0.000080938 -0.000074813 -0.000197986 10 6 0.000395665 -0.000027818 0.000031690 11 6 -0.000034092 0.000138117 -0.000092541 12 6 0.000044188 0.000202651 0.000035531 13 6 0.000233306 -0.000203075 0.000144615 14 6 0.000033171 -0.000044666 0.000097658 15 6 -0.000071197 -0.000002481 -0.000004523 16 6 -0.000190334 0.000018787 -0.000029068 17 6 -0.000023099 -0.000036023 0.000128935 18 6 -0.000077178 0.000081639 -0.000031821 19 6 -0.000224084 0.000158578 0.000378459 20 6 -0.000025951 0.000015895 -0.000007319 21 6 0.000030850 -0.000033621 0.000106621 22 6 -0.000130708 0.000051023 0.000026343 23 6 0.000215067 -0.000114188 -0.000229865 24 6 -0.000097996 0.000049702 -0.000067347 25 6 0.000111841 -0.000043740 -0.000045271 26 6 0.000080381 0.000056277 -0.000048354 27 6 -0.000013756 0.000007709 0.000050995 28 6 0.000145621 -0.000053348 -0.000158270 29 6 -0.000032349 0.000035326 0.000042222 30 6 -0.000011036 0.000004994 0.000038479 31 6 0.000086199 -0.000098946 -0.000129926 32 1 0.000022080 0.000003149 0.000020805 33 1 -0.000002885 -0.000035197 -0.000018873 34 1 0.000056777 0.000059884 -0.000140588 35 1 0.000026404 -0.000089658 0.000001592 36 1 -0.000017195 -0.000005685 0.000014101 37 1 0.000006132 -0.000007447 0.000020123 38 1 -0.000015028 -0.000001720 0.000022088 39 1 0.000024732 -0.000012129 -0.000026334 40 1 0.000009940 -0.000009748 0.000003531 41 1 -0.000018916 0.000004227 0.000028028 42 1 0.000015320 -0.000006418 -0.000004965 43 1 -0.000009909 0.000000831 0.000008143 44 1 -0.000030481 -0.000001417 -0.000049954 45 1 -0.000059323 0.000034047 -0.000015028 46 1 0.000017304 0.000011832 0.000007913 47 1 0.000025855 0.000018974 0.000005790 48 1 0.000004409 -0.000020755 -0.000029024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395665 RMS 0.000103082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527917 RMS 0.000094548 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.16D-05 DEPred=-3.57D-05 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 1.7838D-01 1.5276D-01 Trust test= 8.85D-01 RLast= 5.09D-02 DXMaxT set to 1.53D-01 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00239 0.00312 0.00600 0.00713 0.00761 Eigenvalues --- 0.01073 0.01168 0.01293 0.01481 0.01632 Eigenvalues --- 0.01704 0.01743 0.01791 0.01964 0.01994 Eigenvalues --- 0.02069 0.02071 0.02131 0.02138 0.02160 Eigenvalues --- 0.02169 0.02173 0.02176 0.02201 0.02204 Eigenvalues --- 0.02210 0.02227 0.02231 0.02243 0.02250 Eigenvalues --- 0.02259 0.02264 0.02266 0.02380 0.02458 Eigenvalues --- 0.02494 0.02523 0.03271 0.04176 0.04496 Eigenvalues --- 0.05029 0.05389 0.05528 0.05591 0.05613 Eigenvalues --- 0.05908 0.06826 0.07314 0.09601 0.12717 Eigenvalues --- 0.15648 0.15851 0.15991 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16041 0.16160 0.16723 Eigenvalues --- 0.18038 0.18734 0.20688 0.21881 0.21975 Eigenvalues --- 0.22357 0.22842 0.23230 0.23531 0.23639 Eigenvalues --- 0.23818 0.24075 0.24543 0.24909 0.24970 Eigenvalues --- 0.24990 0.24999 0.24999 0.25170 0.25388 Eigenvalues --- 0.26072 0.27251 0.28513 0.29048 0.29444 Eigenvalues --- 0.30327 0.31436 0.33310 0.34392 0.34444 Eigenvalues --- 0.34518 0.34578 0.34606 0.34747 0.35326 Eigenvalues --- 0.35414 0.35418 0.35448 0.35484 0.35496 Eigenvalues --- 0.35636 0.35741 0.35818 0.35861 0.35963 Eigenvalues --- 0.37329 0.38548 0.40954 0.41606 0.42346 Eigenvalues --- 0.42875 0.43027 0.44384 0.45361 0.46001 Eigenvalues --- 0.46611 0.46632 0.46873 0.46920 0.47437 Eigenvalues --- 0.47634 0.47995 0.48210 0.49336 0.51981 Eigenvalues --- 0.52205 0.53504 0.54150 0.56355 0.59297 Eigenvalues --- 0.63071 0.64129 1.25930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.79400509D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66984 0.14392 2.74387 -0.82176 -0.55552 RFO-DIIS coefs: -0.43615 -0.74419 Iteration 1 RMS(Cart)= 0.00661990 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28280 0.00003 0.00043 -0.00074 -0.00030 3.28250 R2 3.24012 -0.00001 -0.00015 0.00035 0.00020 3.24033 R3 2.55898 0.00010 -0.00012 0.00038 0.00026 2.55924 R4 2.54190 -0.00012 0.00010 -0.00059 -0.00049 2.54141 R5 2.65415 -0.00021 0.00005 -0.00102 -0.00096 2.65319 R6 1.84912 -0.00016 -0.00022 0.00027 0.00006 1.84918 R7 2.55218 0.00010 0.00016 -0.00012 0.00005 2.55223 R8 2.54246 0.00007 -0.00010 0.00022 0.00012 2.54258 R9 2.73350 -0.00002 0.00031 -0.00095 -0.00064 2.73287 R10 2.49778 0.00005 -0.00004 0.00010 0.00006 2.49784 R11 2.56662 -0.00004 0.00014 -0.00027 -0.00013 2.56649 R12 2.49929 0.00009 0.00024 -0.00044 -0.00020 2.49909 R13 2.46620 0.00009 -0.00002 0.00012 0.00010 2.46630 R14 2.60540 0.00005 0.00017 -0.00021 -0.00004 2.60536 R15 2.19821 -0.00004 0.00011 -0.00025 -0.00013 2.19808 R16 2.04457 0.00003 0.00004 0.00000 0.00004 2.04461 R17 2.04286 0.00000 -0.00007 0.00014 0.00008 2.04294 R18 2.93680 0.00011 0.00030 -0.00060 -0.00030 2.93650 R19 2.06180 0.00004 -0.00016 0.00028 0.00012 2.06192 R20 2.06208 -0.00002 -0.00018 0.00034 0.00016 2.06224 R21 2.95855 0.00044 0.00044 -0.00113 -0.00069 2.95786 R22 2.88124 0.00013 0.00009 -0.00013 -0.00004 2.88120 R23 2.89979 0.00001 -0.00007 -0.00004 -0.00011 2.89968 R24 2.84277 0.00033 0.00031 -0.00020 0.00011 2.84287 R25 2.06631 -0.00007 -0.00018 0.00033 0.00015 2.06645 R26 2.06447 0.00001 0.00002 -0.00002 0.00000 2.06447 R27 2.06551 -0.00003 -0.00012 0.00013 0.00002 2.06553 R28 2.06485 0.00002 0.00006 0.00001 0.00007 2.06492 R29 2.59239 -0.00005 -0.00004 -0.00001 -0.00006 2.59233 R30 2.04202 0.00002 0.00005 -0.00005 0.00000 2.04202 R31 2.77676 -0.00001 0.00003 -0.00012 -0.00009 2.77667 R32 2.70044 -0.00002 -0.00026 0.00042 0.00015 2.70060 R33 2.65160 0.00008 0.00025 -0.00036 -0.00011 2.65149 R34 2.65046 0.00008 0.00036 -0.00050 -0.00014 2.65032 R35 2.61786 -0.00010 -0.00009 -0.00005 -0.00013 2.61773 R36 2.05040 0.00000 -0.00005 0.00012 0.00007 2.05046 R37 2.65085 0.00010 0.00030 -0.00036 -0.00006 2.65078 R38 2.04960 0.00002 0.00001 0.00005 0.00005 2.04965 R39 2.64922 0.00005 0.00020 -0.00028 -0.00008 2.64915 R40 2.61965 -0.00008 -0.00012 0.00007 -0.00005 2.61960 R41 2.04984 0.00003 0.00004 0.00001 0.00005 2.04989 R42 2.04886 -0.00000 -0.00002 0.00006 0.00004 2.04890 R43 2.63803 -0.00001 0.00013 -0.00025 -0.00012 2.63790 R44 2.63957 0.00004 -0.00006 0.00010 0.00004 2.63961 R45 2.62017 0.00007 0.00003 0.00010 0.00013 2.62030 R46 2.04613 -0.00000 0.00003 -0.00003 -0.00000 2.04613 R47 2.61973 0.00001 0.00012 -0.00012 -0.00000 2.61973 R48 2.62943 -0.00001 -0.00010 0.00017 0.00007 2.62950 R49 2.04875 0.00000 0.00005 -0.00007 -0.00002 2.04873 R50 2.61872 -0.00005 0.00006 -0.00018 -0.00012 2.61860 R51 2.04926 0.00000 -0.00003 0.00006 0.00003 2.04929 A1 1.56411 0.00018 0.00015 0.00008 0.00024 1.56435 A2 1.85443 0.00005 -0.00071 -0.00107 -0.00178 1.85265 A3 1.91370 -0.00016 -0.00015 -0.00025 -0.00040 1.91330 A4 2.11099 0.00017 -0.00033 0.00098 0.00065 2.11164 A5 2.25797 -0.00002 0.00046 -0.00066 -0.00021 2.25776 A6 1.78729 0.00024 0.00037 0.00030 0.00068 1.78797 A7 1.78441 0.00019 0.00023 0.00042 0.00066 1.78507 A8 1.96075 0.00008 -0.00010 0.00029 0.00020 1.96094 A9 2.01075 -0.00024 -0.00040 -0.00042 -0.00082 2.00994 A10 2.12128 0.00012 0.00020 0.00021 0.00041 2.12169 A11 2.15113 0.00012 0.00020 0.00020 0.00040 2.15153 A12 1.92861 -0.00003 -0.00005 -0.00006 -0.00012 1.92849 A13 2.14614 -0.00000 -0.00022 0.00021 -0.00003 2.14611 A14 2.20835 0.00004 0.00030 -0.00013 0.00016 2.20851 A15 1.96869 0.00004 -0.00039 0.00008 -0.00031 1.96838 A16 1.89811 -0.00002 0.00048 -0.00033 0.00016 1.89827 A17 1.85768 0.00002 -0.00000 0.00045 0.00045 1.85814 A18 1.92997 -0.00003 0.00023 -0.00083 -0.00060 1.92937 A19 1.91191 -0.00001 0.00001 0.00024 0.00024 1.91215 A20 1.89488 -0.00000 -0.00035 0.00045 0.00010 1.89499 A21 1.91642 0.00009 0.00022 0.00033 0.00053 1.91695 A22 1.92559 0.00013 -0.00022 -0.00066 -0.00089 1.92470 A23 1.87299 -0.00017 -0.00028 0.00037 0.00010 1.87309 A24 1.90635 -0.00005 0.00018 -0.00019 -0.00002 1.90634 A25 1.91559 -0.00005 -0.00015 0.00018 0.00003 1.91562 A26 1.92674 0.00005 0.00027 -0.00002 0.00026 1.92700 A27 1.94780 -0.00015 -0.00032 -0.00026 -0.00060 1.94720 A28 1.92707 0.00053 0.00024 -0.00113 -0.00090 1.92617 A29 1.88447 -0.00013 0.00033 -0.00010 0.00024 1.88470 A30 1.91072 -0.00021 0.00061 -0.00051 0.00006 1.91078 A31 1.90214 0.00011 -0.00033 0.00083 0.00049 1.90263 A32 1.89045 -0.00014 -0.00049 0.00126 0.00077 1.89122 A33 1.92507 -0.00004 0.00015 -0.00084 -0.00070 1.92438 A34 1.92572 -0.00001 -0.00023 0.00063 0.00039 1.92611 A35 1.93085 0.00005 0.00001 0.00011 0.00010 1.93094 A36 1.89622 0.00002 0.00005 0.00009 0.00015 1.89636 A37 1.89632 -0.00001 0.00018 -0.00032 -0.00016 1.89616 A38 1.88876 -0.00001 -0.00011 0.00035 0.00024 1.88900 A39 1.98205 -0.00021 -0.00013 -0.00007 -0.00024 1.98181 A40 2.14319 -0.00015 -0.00059 0.00156 0.00092 2.14410 A41 2.15762 0.00035 0.00087 -0.00146 -0.00065 2.15697 A42 1.92861 -0.00013 -0.00016 -0.00005 -0.00022 1.92839 A43 2.10541 0.00006 0.00014 0.00000 0.00014 2.10555 A44 2.24891 0.00007 0.00003 0.00003 0.00006 2.24897 A45 1.98916 0.00008 0.00027 -0.00025 0.00002 1.98918 A46 2.08920 -0.00005 -0.00009 0.00008 -0.00001 2.08920 A47 2.20474 -0.00002 -0.00018 0.00018 -0.00000 2.20474 A48 2.11485 0.00001 -0.00005 -0.00006 -0.00012 2.11473 A49 2.09391 -0.00005 -0.00014 0.00026 0.00012 2.09403 A50 2.07442 0.00003 0.00020 -0.00019 0.00000 2.07442 A51 2.10886 -0.00001 -0.00012 0.00018 0.00005 2.10892 A52 2.09854 0.00003 0.00021 -0.00033 -0.00012 2.09841 A53 2.07563 -0.00002 -0.00008 0.00015 0.00006 2.07569 A54 2.09033 -0.00002 -0.00019 0.00028 0.00009 2.09042 A55 2.09900 0.00000 -0.00019 0.00037 0.00018 2.09919 A56 2.09381 0.00002 0.00038 -0.00065 -0.00027 2.09353 A57 2.09420 -0.00011 -0.00020 0.00005 -0.00015 2.09405 A58 2.09530 0.00008 -0.00022 0.00063 0.00041 2.09571 A59 2.09368 0.00003 0.00042 -0.00069 -0.00026 2.09342 A60 2.08999 0.00000 -0.00031 0.00058 0.00027 2.09026 A61 2.09374 0.00001 0.00038 -0.00067 -0.00029 2.09345 A62 2.09945 -0.00001 -0.00006 0.00009 0.00002 2.09947 A63 2.10905 -0.00003 0.00001 -0.00016 -0.00015 2.10889 A64 2.08321 0.00003 0.00013 -0.00010 0.00003 2.08324 A65 2.09089 0.00000 -0.00014 0.00027 0.00012 2.09101 A66 2.10025 -0.00009 0.00017 -0.00016 -0.00001 2.10024 A67 2.14107 0.00012 0.00002 -0.00017 -0.00017 2.14090 A68 2.04179 -0.00003 -0.00014 0.00032 0.00017 2.04196 A69 2.09487 0.00003 0.00009 -0.00014 -0.00006 2.09481 A70 2.08720 -0.00005 0.00007 -0.00039 -0.00032 2.08688 A71 2.10112 0.00002 -0.00014 0.00053 0.00038 2.10150 A72 2.06937 0.00004 -0.00002 0.00024 0.00022 2.06959 A73 2.07632 0.00001 0.00010 -0.00019 -0.00009 2.07624 A74 2.13749 -0.00004 -0.00008 -0.00005 -0.00013 2.13736 A75 2.06176 0.00002 0.00005 0.00010 0.00015 2.06191 A76 2.10197 -0.00003 0.00000 -0.00025 -0.00025 2.10172 A77 2.11945 0.00001 -0.00005 0.00015 0.00010 2.11956 A78 2.08280 0.00001 -0.00005 -0.00001 -0.00005 2.08275 A79 2.11890 0.00001 -0.00004 0.00018 0.00014 2.11905 A80 2.08148 -0.00002 0.00009 -0.00018 -0.00009 2.08139 A81 2.08282 0.00007 -0.00006 -0.00002 -0.00008 2.08274 A82 2.05270 -0.00009 -0.00007 0.00024 0.00016 2.05286 A83 2.14766 0.00002 0.00014 -0.00022 -0.00008 2.14758 A84 3.13616 0.00047 0.00181 0.01336 0.01517 3.15133 A85 3.14045 0.00009 0.00069 0.00400 0.00469 3.14514 D1 0.00115 0.00002 0.00020 0.00126 0.00146 0.00261 D2 3.11604 -0.00002 0.00026 0.00231 0.00254 3.11858 D3 0.00673 -0.00001 0.00005 -0.00108 -0.00104 0.00569 D4 -3.11261 0.00001 -0.00012 -0.00042 -0.00054 -3.11314 D5 1.27788 0.00006 -0.00058 -0.00004 -0.00062 1.27726 D6 -0.82420 -0.00002 -0.00078 0.00040 -0.00037 -0.82457 D7 -2.92409 -0.00005 -0.00081 0.00058 -0.00023 -2.92433 D8 0.00249 -0.00002 0.00004 -0.00051 -0.00049 0.00200 D9 3.11256 0.00000 -0.00103 0.00172 0.00072 3.11328 D10 -0.00277 -0.00002 -0.00034 -0.00013 -0.00047 -0.00324 D11 -3.13209 0.00000 0.00058 -0.00174 -0.00117 -3.13326 D12 -3.10939 -0.00005 0.00080 -0.00264 -0.00183 -3.11122 D13 0.04447 -0.00003 0.00171 -0.00425 -0.00253 0.04194 D14 -1.56588 0.00000 -0.00108 0.00125 0.00017 -1.56571 D15 2.56968 0.00003 -0.00146 0.00249 0.00103 2.57071 D16 0.53123 0.00003 -0.00131 0.00189 0.00058 0.53182 D17 1.53731 0.00003 -0.00235 0.00399 0.00164 1.53895 D18 -0.61031 0.00006 -0.00273 0.00523 0.00250 -0.60781 D19 -2.64876 0.00006 -0.00258 0.00463 0.00206 -2.64671 D20 -0.00150 0.00006 0.00029 0.00102 0.00131 -0.00019 D21 3.13348 -0.00001 -0.00021 -0.00015 -0.00036 3.13312 D22 -0.00008 -0.00007 -0.00048 -0.00109 -0.00158 -0.00166 D23 -3.13493 0.00000 0.00003 0.00009 0.00012 -3.13481 D24 0.00170 0.00005 0.00048 0.00069 0.00117 0.00287 D25 3.13048 0.00003 -0.00047 0.00238 0.00190 3.13238 D26 -0.00875 -0.00002 -0.00039 -0.00108 -0.00146 -0.01021 D27 -3.12339 0.00003 -0.00036 -0.00219 -0.00258 -3.12596 D28 0.01425 0.00001 0.00043 0.00022 0.00064 0.01489 D29 -3.13993 -0.00002 0.00016 0.00124 0.00140 -3.13853 D30 0.92386 -0.00009 0.00018 0.00132 0.00150 0.92536 D31 3.03755 0.00009 0.00013 0.00059 0.00072 3.03828 D32 -1.13104 0.00009 0.00049 0.00057 0.00105 -1.12999 D33 3.05363 -0.00011 0.00071 0.00035 0.00106 3.05469 D34 -1.11586 0.00007 0.00066 -0.00038 0.00028 -1.11558 D35 0.99873 0.00007 0.00101 -0.00040 0.00061 0.99934 D36 -1.14181 -0.00014 0.00042 0.00054 0.00097 -1.14084 D37 0.97188 0.00004 0.00037 -0.00019 0.00019 0.97207 D38 3.08648 0.00004 0.00073 -0.00021 0.00052 3.08699 D39 -1.06239 0.00010 0.00246 0.00123 0.00369 -1.05870 D40 1.06698 0.00010 0.00310 -0.00039 0.00273 1.06971 D41 3.13071 0.00015 0.00286 0.00043 0.00329 3.13400 D42 3.11269 -0.00006 0.00225 0.00137 0.00361 3.11630 D43 -1.04112 -0.00006 0.00289 -0.00026 0.00264 -1.03848 D44 1.02261 -0.00002 0.00265 0.00057 0.00321 1.02581 D45 1.00489 0.00001 0.00216 0.00128 0.00342 1.00831 D46 3.13427 0.00000 0.00279 -0.00035 0.00245 3.13672 D47 -1.08519 0.00005 0.00255 0.00048 0.00302 -1.08217 D48 -0.01397 0.00008 0.00033 -0.00165 -0.00131 -0.01529 D49 3.14159 0.00009 -0.00031 -0.00069 -0.00101 3.14059 D50 2.06778 0.00006 0.00033 -0.00094 -0.00061 2.06717 D51 -1.05984 0.00007 -0.00031 0.00002 -0.00030 -1.06014 D52 -2.11314 -0.00000 0.00063 -0.00107 -0.00044 -2.11358 D53 1.04243 0.00001 -0.00002 -0.00011 -0.00013 1.04229 D54 1.00754 0.00020 0.00093 -0.00248 -0.00154 1.00601 D55 3.10265 0.00019 0.00096 -0.00250 -0.00155 3.10110 D56 -1.09101 0.00021 0.00066 -0.00159 -0.00094 -1.09195 D57 -1.13122 -0.00022 0.00047 -0.00051 -0.00003 -1.13126 D58 0.96388 -0.00023 0.00049 -0.00054 -0.00005 0.96384 D59 3.05341 -0.00021 0.00019 0.00037 0.00056 3.05398 D60 3.08717 0.00002 0.00093 -0.00223 -0.00129 3.08588 D61 -1.10091 0.00000 0.00095 -0.00225 -0.00131 -1.10222 D62 0.98862 0.00002 0.00065 -0.00134 -0.00070 0.98792 D63 2.38133 -0.00003 0.00143 -0.00030 0.00112 2.38245 D64 -0.78966 -0.00008 0.00145 0.00088 0.00232 -0.78734 D65 -1.75079 -0.00001 0.00153 -0.00173 -0.00019 -1.75098 D66 1.36141 -0.00007 0.00155 -0.00054 0.00101 1.36242 D67 0.32127 -0.00008 0.00117 -0.00028 0.00089 0.32216 D68 -2.84972 -0.00014 0.00119 0.00090 0.00209 -2.84763 D69 -0.01311 0.00001 -0.00026 0.00073 0.00047 -0.01264 D70 -3.14113 0.00003 0.00002 -0.00037 -0.00034 -3.14148 D71 3.10389 -0.00002 -0.00009 0.00000 -0.00009 3.10380 D72 -0.02413 0.00001 0.00019 -0.00110 -0.00090 -0.02504 D73 2.85947 0.00003 -0.00021 -0.00006 -0.00026 2.85920 D74 -0.28246 0.00001 -0.00019 0.00025 0.00006 -0.28240 D75 -0.29640 -0.00000 -0.00051 0.00110 0.00059 -0.29581 D76 2.84486 -0.00001 -0.00049 0.00141 0.00092 2.84578 D77 3.13131 -0.00001 -0.00004 0.00031 0.00026 3.13157 D78 -0.02941 -0.00001 0.00019 -0.00026 -0.00007 -0.02948 D79 -0.00995 -0.00000 -0.00006 0.00000 -0.00006 -0.01001 D80 3.11251 0.00000 0.00017 -0.00057 -0.00039 3.11212 D81 -3.13445 0.00001 0.00001 -0.00029 -0.00029 -3.13474 D82 -0.00176 0.00001 -0.00010 -0.00004 -0.00014 -0.00190 D83 0.00682 0.00000 0.00002 0.00001 0.00003 0.00684 D84 3.13950 -0.00001 -0.00008 0.00026 0.00018 3.13968 D85 0.00637 0.00000 0.00010 -0.00001 0.00008 0.00645 D86 3.13818 0.00000 0.00014 -0.00024 -0.00011 3.13808 D87 -3.11634 -0.00000 -0.00015 0.00056 0.00041 -3.11593 D88 0.01548 -0.00000 -0.00010 0.00032 0.00022 0.01570 D89 3.13815 0.00000 -0.00001 -0.00015 -0.00016 3.13800 D90 0.00045 -0.00000 -0.00007 0.00001 -0.00006 0.00039 D91 0.00631 0.00000 -0.00005 0.00008 0.00003 0.00633 D92 -3.13139 -0.00000 -0.00011 0.00024 0.00012 -3.13127 D93 -3.14123 -0.00000 -0.00003 0.00016 0.00012 -3.14111 D94 0.00411 -0.00000 0.00009 -0.00015 -0.00006 0.00406 D95 -0.00353 0.00000 0.00003 -0.00000 0.00003 -0.00350 D96 -3.14137 0.00000 0.00015 -0.00030 -0.00015 -3.14152 D97 -0.00017 0.00000 -0.00000 -0.00001 -0.00001 -0.00018 D98 -3.13281 0.00001 0.00011 -0.00026 -0.00016 -3.13298 D99 3.13766 -0.00000 -0.00013 0.00030 0.00017 3.13783 D100 0.00501 0.00000 -0.00002 0.00004 0.00002 0.00503 D101 -3.12792 -0.00001 -0.00018 0.00027 0.00008 -3.12784 D102 0.01435 0.00001 0.00008 -0.00049 -0.00039 0.01395 D103 0.00048 -0.00002 0.00043 -0.00064 -0.00022 0.00026 D104 -3.14044 -0.00001 0.00070 -0.00140 -0.00069 -3.14113 D105 -0.01212 0.00006 0.00048 -0.00092 -0.00045 -0.01257 D106 3.12865 -0.00001 0.00003 -0.00006 -0.00004 3.12861 D107 -3.14018 0.00007 -0.00017 0.00001 -0.00015 -3.14033 D108 0.00059 0.00000 -0.00062 0.00087 0.00026 0.00085 D109 3.14057 0.00001 -0.00013 0.00014 0.00000 3.14057 D110 -0.00119 0.00002 -0.00001 0.00019 0.00018 -0.00101 D111 -0.00169 -0.00000 -0.00043 0.00090 0.00047 -0.00122 D112 3.13973 0.00001 -0.00031 0.00095 0.00065 3.14038 D113 -3.14097 0.00000 -0.00012 0.00014 0.00002 -3.14095 D114 0.00066 -0.00000 0.00005 0.00007 0.00012 0.00079 D115 0.00079 -0.00000 -0.00024 0.00009 -0.00015 0.00064 D116 -3.14076 -0.00001 -0.00008 0.00001 -0.00006 -3.14082 D117 0.00028 -0.00001 0.00007 0.00012 0.00018 0.00046 D118 -3.14055 -0.00002 0.00009 0.00012 0.00021 -3.14034 D119 -3.14136 -0.00000 -0.00012 0.00019 0.00008 -3.14127 D120 0.00100 -0.00001 -0.00009 0.00020 0.00011 0.00111 D121 3.13981 -0.00006 -0.00007 0.00023 0.00015 3.13996 D122 -0.00098 0.00001 0.00037 -0.00062 -0.00025 -0.00123 D123 -0.00254 -0.00005 -0.00010 0.00022 0.00013 -0.00241 D124 3.13986 0.00002 0.00035 -0.00063 -0.00028 3.13959 Item Value Threshold Converged? Maximum Force 0.000528 0.000002 NO RMS Force 0.000095 0.000001 NO Maximum Displacement 0.026554 0.000006 NO RMS Displacement 0.006626 0.000004 NO Predicted change in Energy=-4.443455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980430 7.946751 6.684981 2 9 0 -1.996351 10.820113 2.795493 3 9 0 2.389577 9.358064 -0.039112 4 8 0 1.070283 8.411478 4.474647 5 7 0 1.117733 11.188871 5.104398 6 7 0 2.121328 10.907991 5.963452 7 7 0 2.710315 12.603021 4.585730 8 7 0 -0.495928 7.381919 6.484278 9 7 0 3.794226 4.258525 11.968941 10 6 0 3.049628 11.780914 5.612139 11 6 0 1.486552 12.196406 4.292521 12 6 0 -0.110519 10.425596 5.119149 13 6 0 -0.061421 9.188475 4.180101 14 6 0 -1.364739 8.343318 4.372511 15 6 0 -1.388626 7.123667 3.441704 16 6 0 -1.486489 7.886827 5.800784 17 6 0 -2.192961 7.252622 8.040819 18 6 0 -0.869350 7.023945 7.762252 19 6 0 2.998744 4.732852 11.265243 20 6 0 0.123949 6.440879 8.674600 21 6 0 -0.109799 6.375196 10.056542 22 6 0 0.826399 5.813334 10.909034 23 6 0 2.027904 5.309449 10.389275 24 6 0 2.276889 5.376517 9.011326 25 6 0 1.330905 5.937684 8.167619 26 6 0 0.066595 9.645909 2.731317 27 6 0 1.183401 9.286914 1.974709 28 6 0 1.301035 9.720105 0.662773 29 6 0 0.340100 10.510206 0.051070 30 6 0 -0.778814 10.875388 0.793272 31 6 0 -0.894335 10.442777 2.104634 32 1 0 4.003100 11.829424 6.121236 33 1 0 0.840780 12.599963 3.525160 34 1 0 0.879978 7.964509 5.324087 35 1 0 -2.220037 8.984399 4.141717 36 1 0 -2.742790 7.035161 8.945293 37 1 0 -1.023876 6.782511 10.475960 38 1 0 0.637783 5.770197 11.976267 39 1 0 3.205991 4.986808 8.609348 40 1 0 1.519281 5.982648 7.100823 41 1 0 1.953932 8.669577 2.419181 42 1 0 0.465490 10.829677 -0.977318 43 1 0 -1.563349 11.491037 0.367257 44 1 0 -0.935934 11.083543 4.842849 45 1 0 -0.257936 10.096743 6.149216 46 1 0 -0.510872 6.497174 3.616487 47 1 0 -2.286039 6.525999 3.621030 48 1 0 -1.390661 7.437928 2.395163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.934850 0.000000 3 F 8.720218 5.423000 0.000000 4 O 4.637869 4.245624 4.796934 0.000000 5 N 5.459352 3.894168 5.605813 2.848289 0.000000 6 N 5.942851 5.196053 6.205240 3.090924 1.350581 7 N 7.646717 5.341948 5.658779 4.502341 2.192066 8 N 2.555791 5.261139 7.401750 2.748023 4.358997 9 N 9.349824 12.678224 13.121420 8.990625 10.115101 10 C 7.225884 5.858203 6.184053 4.069987 2.083395 11 C 6.613423 4.033099 5.256870 3.812103 1.345473 12 C 4.102790 3.018507 5.830760 2.422054 1.446171 13 C 4.041895 2.885019 4.882408 1.404007 2.499263 14 C 2.848726 3.003404 5.881072 2.438116 3.846492 15 C 3.705423 3.801398 5.602091 2.961699 5.056904 16 C 1.737025 4.230354 7.161899 2.927624 4.262678 17 C 1.714707 6.346582 9.524590 4.970844 5.922611 18 C 2.543372 6.352143 8.770975 4.061499 5.325345 19 C 8.188923 11.564704 12.229149 7.960116 9.120000 20 C 3.982889 7.631334 9.464239 4.734809 6.023071 21 C 4.698694 8.720046 10.819732 6.057771 7.014416 22 C 6.073387 9.943103 11.613377 6.943426 7.916759 23 C 6.764656 10.209191 11.192557 6.747033 7.957760 24 C 6.297411 9.302145 9.888166 5.590022 7.098675 25 C 4.982185 7.985517 8.953782 4.452598 6.083070 26 C 5.272851 2.374577 3.626896 2.360172 3.019460 27 C 6.428079 3.624252 2.348488 2.651203 3.662883 28 C 7.598862 4.078144 1.344857 4.036846 4.681763 29 C 7.848949 3.617582 2.352854 4.950339 5.157657 30 C 6.938031 2.344001 3.610240 4.800264 4.720272 31 C 5.617964 1.354292 4.068946 3.688205 3.688314 32 H 8.010159 6.933448 6.830883 4.795313 3.125638 33 H 6.799890 3.427768 5.060901 4.300884 2.135855 34 H 4.093299 4.777188 5.743238 0.978543 3.240571 35 H 2.850106 2.287400 6.234380 3.356380 4.114263 36 H 2.448770 7.259688 10.604555 6.034936 6.849045 37 H 4.422112 8.731409 11.351293 6.561615 7.270225 38 H 6.769531 10.804023 12.661393 7.964780 8.764414 39 H 7.122938 9.741289 9.724724 5.778007 7.423684 40 H 4.927273 7.368623 7.945409 3.605221 5.590323 41 H 6.562580 4.513441 2.589788 2.252197 3.775774 42 H 8.882368 4.504981 2.597689 5.994780 6.127129 43 H 7.381309 2.556161 4.510026 5.769780 5.451606 44 H 4.172874 2.320678 6.153848 3.361608 2.072933 45 H 3.510197 3.846142 6.771290 2.721849 2.043735 46 H 4.197100 4.644188 5.473637 2.626985 5.184425 47 H 3.447972 4.382333 6.578648 3.943170 5.960572 48 H 4.603130 3.459233 4.889050 3.365754 5.263229 6 7 8 9 10 6 N 0.000000 7 N 2.262332 0.000000 8 N 4.422044 6.414389 0.000000 9 N 9.114817 11.194520 7.631680 0.000000 10 C 1.321801 1.358127 5.716883 9.876725 0.000000 11 C 2.203398 1.322460 5.649187 11.281078 2.087398 12 C 2.434480 3.603168 3.357988 10.009967 3.473681 13 C 3.301737 4.416579 2.960013 9.991820 4.295358 14 C 4.610999 5.898864 2.477636 10.050184 5.730653 15 C 5.744571 6.937826 3.181331 10.381945 6.789613 16 C 4.708528 6.428997 1.305108 8.893632 5.981293 17 C 6.024141 8.037818 2.306395 7.761518 7.340890 18 C 5.221653 7.350536 1.378698 6.862413 6.527644 19 C 8.186036 10.326598 6.487519 1.163172 9.035228 20 C 5.594188 7.834547 2.463192 5.393170 6.815735 21 C 6.502119 8.756062 3.731441 4.835182 7.678313 22 C 7.217420 9.467479 4.877240 3.514091 8.283227 23 C 7.137249 9.345748 5.090566 2.592234 8.108318 24 C 6.317511 8.485052 4.253954 3.507094 7.291633 25 C 5.494277 7.691516 2.873459 4.830898 6.605137 26 C 4.032552 4.378654 4.418914 11.324877 4.664319 27 C 4.406548 4.488369 5.175459 11.488507 4.788919 28 C 5.493737 5.068221 6.525803 12.801339 5.639214 29 C 6.187670 5.528194 7.202173 13.894249 6.315199 30 C 5.928123 5.435206 6.683704 13.769210 6.220806 31 C 4.919463 4.880163 5.358065 12.551180 5.445002 32 H 2.101191 2.151169 6.336668 9.568583 1.081962 33 H 3.232311 2.149413 6.145824 12.231102 3.147274 34 H 3.257886 5.040942 1.891711 8.147469 4.399466 35 H 5.085900 6.131879 3.320857 10.943980 6.144267 36 H 6.895639 8.929905 3.350406 7.719115 8.196597 37 H 6.875654 9.083904 4.070815 5.640355 8.076770 38 H 8.046849 10.276327 5.834799 3.499763 9.080079 39 H 6.575536 8.627971 4.894556 3.487590 7.427489 40 H 5.090686 7.181475 2.529655 5.643274 6.178838 41 H 4.195280 4.553903 4.917814 10.679044 4.590855 42 H 7.135980 6.255517 8.275674 14.895172 7.141678 43 H 6.725636 6.107063 7.445951 14.683730 6.990878 44 H 3.260892 3.958542 4.073072 10.942416 4.118597 45 H 2.520621 4.187652 2.745756 9.185532 3.750315 46 H 5.647303 6.971143 3.001204 9.659653 6.676654 47 H 6.641812 7.926183 3.483574 10.573490 7.749064 48 H 6.091641 6.949444 4.186234 11.342350 6.994758 11 12 13 14 15 11 C 0.000000 12 C 2.523830 0.000000 13 C 3.384746 1.553927 0.000000 14 C 4.794012 2.542915 1.565232 0.000000 15 C 5.892641 3.917922 2.563228 1.534445 0.000000 16 C 5.448514 2.967030 2.520262 1.504383 2.481380 17 C 7.213152 4.789622 4.816237 3.915617 4.670701 18 C 6.659104 4.374134 4.262599 3.671036 4.352785 19 C 10.325222 8.935844 8.911589 8.921053 9.282929 20 C 7.361073 5.345482 5.271070 4.933907 5.489744 21 C 8.346182 6.386203 6.515324 6.144639 6.778768 22 C 9.217247 7.461470 7.580128 7.343571 7.898375 23 C 9.213775 7.649970 7.613539 7.544259 7.951907 24 C 8.330824 6.807493 6.583271 6.601664 6.892694 25 C 7.362894 5.613575 5.329777 5.239887 5.580025 26 C 3.310388 2.518139 1.524667 2.537515 2.997336 27 C 3.732197 3.585852 2.534369 3.623927 3.667020 28 C 4.397903 4.727524 3.809266 4.771168 4.658134 29 C 4.706116 5.088776 4.353974 5.126084 5.094461 30 C 4.372838 4.400244 3.851095 4.423307 4.632653 31 C 3.678408 3.114798 2.564094 3.126064 3.612280 32 H 3.132394 4.460580 5.221394 6.635110 7.641646 33 H 1.081075 2.858959 3.589034 4.868403 5.913293 34 H 4.397842 2.660833 1.921726 2.467336 3.065444 35 H 4.906988 2.735414 2.168581 1.093520 2.154899 36 H 8.134744 5.750067 5.876526 4.951831 5.668429 37 H 8.593452 6.542301 6.808291 6.309072 7.051963 38 H 10.052687 8.321824 8.541295 8.273339 8.875640 39 H 8.577282 7.263686 6.924466 7.078737 7.237487 40 H 6.818975 5.130601 4.615904 4.618877 4.811134 41 H 4.020742 3.825623 2.726122 3.864650 3.822052 42 H 5.539108 6.136936 5.437844 6.176762 6.058053 43 H 5.020671 5.081964 4.700570 5.098004 5.343844 44 H 2.722088 1.091121 2.189815 2.813170 4.224779 45 H 3.301384 1.091290 2.177380 2.730603 4.177112 46 H 6.076839 4.225018 2.786175 2.170002 1.092472 47 H 6.843745 4.710000 3.514294 2.171673 1.093030 48 H 5.875495 4.240875 2.831483 2.174927 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.432916 0.000000 18 C 2.229975 1.371801 0.000000 19 C 7.741136 6.610593 5.699315 0.000000 20 C 3.597652 2.535483 1.469349 4.230039 0.000000 21 C 4.721417 3.028626 2.502310 3.717700 1.403109 22 C 5.978548 4.406215 3.774039 2.452225 2.424859 23 C 6.328356 5.206426 4.270226 1.429095 2.800944 24 C 5.547274 4.943805 3.764707 2.452656 2.425160 25 C 4.163985 3.763345 2.487047 3.718680 1.402490 26 C 3.863685 6.246938 5.749870 10.274411 6.752638 27 C 4.871079 7.234353 6.544500 10.504712 7.356011 28 C 6.126201 8.528308 7.898256 11.839225 8.736602 29 C 6.578583 8.992461 8.548633 12.892008 9.537894 30 C 5.874306 8.225034 7.962946 12.714671 9.088189 31 C 4.532665 6.863076 6.610422 11.475019 7.759932 32 H 6.766266 7.938708 7.037495 8.822180 7.113642 33 H 5.727853 7.628160 7.208986 11.245315 8.060080 34 H 2.415251 4.162976 3.144751 7.087320 3.757521 35 H 2.120203 4.266472 4.333130 9.800814 5.701824 36 H 3.491642 1.080589 2.215736 6.606663 2.940176 37 H 4.826054 2.741837 2.728805 4.583180 2.163125 38 H 6.865074 5.069363 4.647714 2.675028 3.408055 39 H 6.190114 5.882671 4.634210 2.676046 3.408455 40 H 3.788226 4.034497 2.688372 4.592732 2.152603 41 H 4.887170 7.127924 6.263181 9.738698 6.888121 42 H 7.642856 10.059299 9.625253 13.909312 10.608380 43 H 6.520694 8.788864 8.667324 13.610726 9.867270 44 H 3.382269 5.146172 5.000769 9.851909 6.112282 45 H 2.552347 3.925750 3.523890 8.096358 4.459679 46 H 2.766607 4.793207 4.194444 8.598470 5.098105 47 H 2.691181 4.480087 4.405074 9.464581 5.599452 48 H 3.436415 5.705389 5.408216 10.259758 6.536015 21 22 23 24 25 21 C 0.000000 22 C 1.385243 0.000000 23 C 2.411702 1.402735 0.000000 24 C 2.790362 2.428173 1.401869 0.000000 25 C 2.415590 2.790223 2.411689 1.386231 0.000000 26 C 8.024189 9.063166 9.016427 7.908959 6.700955 27 C 8.687146 9.592465 9.345499 8.124094 7.042105 28 C 10.070837 10.976064 10.704535 9.461362 8.404184 29 C 10.835598 11.840290 11.695087 10.506765 9.368459 30 C 10.320246 11.424961 11.442929 10.349460 9.122107 31 C 8.966245 10.095054 10.174764 9.133786 7.874474 32 H 7.883602 8.319121 8.039132 7.278217 6.785346 33 H 9.072501 10.028965 10.083498 9.183605 8.135024 34 H 5.089372 5.985153 5.832942 4.716439 3.520942 35 H 6.800456 8.070502 8.401325 7.546672 6.172484 36 H 2.933098 4.253028 5.274722 5.287025 4.290014 37 H 1.085059 2.133160 3.389807 3.875180 3.403992 38 H 2.147148 1.084630 2.159460 3.410649 3.874825 39 H 3.875107 3.410888 2.158732 1.084753 2.148310 40 H 3.397686 3.874431 3.394968 2.142752 1.084233 41 H 8.237260 9.028126 8.649760 7.375969 6.394994 42 H 11.912994 12.906561 12.732380 11.523504 10.407229 43 H 11.052913 12.209679 12.310564 11.262980 10.003104 44 H 7.073445 8.226756 8.537409 7.763284 6.532421 45 H 5.398060 6.494554 6.791270 6.074335 4.888367 46 H 6.453684 7.445613 7.329852 6.175092 4.941454 47 H 6.795188 7.956768 8.117835 7.155202 5.839509 48 H 7.840073 8.946544 8.951137 7.840533 6.555830 26 27 28 29 30 26 C 0.000000 27 C 1.395919 0.000000 28 C 2.410025 1.386602 0.000000 29 C 2.829406 2.430635 1.386303 0.000000 30 C 2.445885 2.787351 2.382746 1.391470 0.000000 31 C 1.396823 2.381152 2.724126 2.396977 1.385701 32 H 5.635190 5.622166 6.445557 7.211437 7.222471 33 H 3.155310 3.673905 4.086401 4.084981 3.613925 34 H 3.195490 3.613746 4.998725 5.880200 5.634988 35 H 2.766859 4.046089 5.004224 5.061204 4.106708 36 H 7.302201 8.311102 9.600082 10.034309 9.222798 37 H 8.328725 9.133202 10.503965 11.155020 10.515043 38 H 10.040742 10.615845 12.001533 12.836145 12.374534 39 H 8.131069 8.160896 9.443569 10.581370 10.566224 40 H 5.884077 6.108031 7.447463 8.460985 8.306946 41 H 2.147719 1.082764 2.148220 3.405924 3.870023 42 H 3.913361 3.407341 2.149229 1.084143 2.164571 43 H 3.413209 3.871265 3.380566 2.164515 1.084440 44 H 2.744161 3.993205 4.933156 4.991806 4.057966 45 H 3.462745 4.489965 5.716056 6.141334 5.437255 46 H 3.321375 3.653581 4.732306 5.435143 5.216426 47 H 4.007532 4.729697 5.640983 5.959456 5.402326 48 H 2.666791 3.197081 3.931251 4.234288 3.841425 31 32 33 34 35 31 C 0.000000 32 H 6.483884 0.000000 33 H 3.111586 4.163366 0.000000 34 H 4.433382 5.032585 4.972435 0.000000 35 H 2.834442 7.123209 4.777138 3.471062 0.000000 36 H 7.862776 8.744558 8.554930 5.205887 5.210292 37 H 9.137473 8.348978 9.253826 5.618146 6.811883 38 H 11.028577 9.073090 10.867756 7.008934 8.937472 39 H 9.428233 7.324444 9.455333 5.006993 8.085929 40 H 7.119002 6.427576 7.552125 2.737384 5.634654 41 H 3.369836 5.280998 4.232048 3.176315 4.526396 42 H 3.390758 7.993976 4.852532 6.934602 6.068083 43 H 2.136565 8.012998 4.120911 6.555640 4.578321 44 H 2.812496 5.156033 2.681892 3.641085 2.558693 45 H 4.108940 4.599934 3.789321 2.553841 3.019471 46 H 4.242703 7.421766 6.251347 2.646400 3.063234 47 H 4.424640 8.598291 6.832219 3.872128 2.513802 48 H 3.059389 7.890597 5.736099 3.743219 2.475861 36 37 38 39 40 36 H 0.000000 37 H 2.315478 0.000000 38 H 4.713301 2.456993 0.000000 39 H 6.300524 4.959895 4.306452 0.000000 40 H 4.761838 4.301043 4.959044 2.472314 0.000000 41 H 8.204916 8.794318 10.073557 7.310856 5.415375 42 H 11.097280 12.238273 13.907674 11.556541 9.479480 43 H 9.737998 11.164547 13.127913 11.531855 9.229620 44 H 6.040213 7.087915 9.032933 8.277212 6.094724 45 H 4.833822 5.503772 7.312717 6.645485 4.581466 46 H 5.802332 6.884544 8.469582 6.405071 4.065323 47 H 5.368020 6.974877 8.884253 7.577256 5.185041 48 H 6.700349 8.115626 9.934459 8.108841 5.720913 41 42 43 44 45 41 H 0.000000 42 H 4.291585 0.000000 43 H 4.954018 2.522195 0.000000 44 H 4.478027 5.991893 4.537689 0.000000 45 H 4.565339 7.200557 6.089270 1.772019 0.000000 46 H 3.496875 6.389595 6.050114 4.766490 4.408581 47 H 4.900685 6.872944 5.980044 4.907833 4.822358 48 H 3.564245 5.130584 4.535407 4.414573 4.737645 46 47 48 46 H 0.000000 47 H 1.775406 0.000000 48 H 1.775016 1.770894 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292022 0.0726617 0.0656630 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1575570682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.004312 -0.000302 -0.000405 Rot= 1.000000 -0.000002 0.000017 -0.000126 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2451 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3100 758. Error on total polarization charges = 0.01062 SCF Done: E(RAPF) = -1794.21024833 A.U. after 8 cycles NFock= 8 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 0.000057792 0.000080342 0.000082294 2 9 0.000028738 0.000147614 -0.000032345 3 9 0.000062546 -0.000026868 -0.000029956 4 8 0.000173801 0.000109951 -0.000090023 5 7 0.000156500 0.000005589 0.000021273 6 7 0.000003085 -0.000057294 -0.000019126 7 7 0.000115001 0.000017732 -0.000086335 8 7 -0.000095902 -0.000174392 0.000192978 9 7 -0.000096992 0.000127916 0.000405226 10 6 -0.000071578 0.000063812 0.000051452 11 6 -0.000067024 0.000129500 -0.000010591 12 6 -0.000074535 0.000153593 0.000041971 13 6 0.000093830 -0.000094372 -0.000062159 14 6 -0.000179213 -0.000108773 0.000083878 15 6 -0.000066473 -0.000024595 -0.000034939 16 6 -0.000225812 -0.000091118 -0.000000271 17 6 -0.000053912 -0.000074657 0.000007501 18 6 -0.000060000 0.000077997 -0.000038782 19 6 0.000264262 -0.000292716 -0.000840756 20 6 -0.000063094 0.000026809 -0.000001260 21 6 -0.000078071 0.000014912 0.000147290 22 6 -0.000113026 0.000067406 0.000022394 23 6 -0.000192725 0.000156972 0.000384487 24 6 0.000157228 -0.000047314 -0.000087958 25 6 0.000114363 -0.000064870 -0.000021504 26 6 -0.000027383 0.000116133 -0.000026957 27 6 0.000005825 0.000030872 0.000032345 28 6 -0.000007288 0.000004095 -0.000024144 29 6 -0.000053833 0.000030380 0.000047085 30 6 -0.000023206 0.000034335 0.000005593 31 6 0.000035377 -0.000157390 -0.000077681 32 1 -0.000005525 -0.000015352 -0.000000450 33 1 0.000007778 0.000007650 0.000039148 34 1 0.000266204 -0.000012936 -0.000006006 35 1 0.000039197 -0.000169003 0.000076535 36 1 -0.000025901 -0.000007917 -0.000001872 37 1 0.000018230 -0.000031255 0.000014295 38 1 -0.000042233 0.000016564 0.000000723 39 1 0.000010228 -0.000003002 -0.000037714 40 1 0.000026490 -0.000033086 0.000027850 41 1 -0.000010609 -0.000020176 -0.000009618 42 1 -0.000000161 0.000003877 -0.000014457 43 1 0.000010077 -0.000000349 -0.000002879 44 1 0.000013482 0.000011366 -0.000003999 45 1 -0.000026373 0.000072934 -0.000091454 46 1 -0.000014061 -0.000026507 -0.000020073 47 1 0.000025855 0.000041228 -0.000001301 48 1 -0.000010958 -0.000015634 -0.000009708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840756 RMS 0.000117974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000879465 RMS 0.000138933 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 7.97D-06 DEPred=-4.44D-07 R=-1.79D+01 Trust test=-1.79D+01 RLast= 2.13D-02 DXMaxT set to 7.64D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00310 0.00578 0.00730 0.00799 Eigenvalues --- 0.01011 0.01168 0.01251 0.01468 0.01591 Eigenvalues --- 0.01704 0.01772 0.01791 0.01990 0.02058 Eigenvalues --- 0.02069 0.02130 0.02136 0.02138 0.02163 Eigenvalues --- 0.02172 0.02173 0.02189 0.02203 0.02209 Eigenvalues --- 0.02227 0.02230 0.02233 0.02247 0.02252 Eigenvalues --- 0.02259 0.02264 0.02341 0.02444 0.02463 Eigenvalues --- 0.02512 0.02838 0.04137 0.04435 0.04970 Eigenvalues --- 0.05272 0.05415 0.05536 0.05611 0.05890 Eigenvalues --- 0.06704 0.06861 0.07781 0.09575 0.12700 Eigenvalues --- 0.15312 0.15782 0.15993 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16011 0.16070 0.16231 0.16744 Eigenvalues --- 0.18156 0.18655 0.20719 0.21303 0.22024 Eigenvalues --- 0.22220 0.22465 0.23017 0.23464 0.23536 Eigenvalues --- 0.23825 0.24266 0.24511 0.24845 0.24990 Eigenvalues --- 0.24999 0.25000 0.25128 0.25325 0.25693 Eigenvalues --- 0.26314 0.27286 0.28823 0.29049 0.29238 Eigenvalues --- 0.30114 0.30916 0.33348 0.34386 0.34466 Eigenvalues --- 0.34541 0.34569 0.34604 0.34754 0.35302 Eigenvalues --- 0.35358 0.35414 0.35449 0.35484 0.35495 Eigenvalues --- 0.35643 0.35763 0.35820 0.35891 0.35973 Eigenvalues --- 0.36132 0.38324 0.40992 0.41597 0.42352 Eigenvalues --- 0.42857 0.43052 0.44315 0.45395 0.46437 Eigenvalues --- 0.46615 0.46711 0.46882 0.46959 0.47433 Eigenvalues --- 0.47622 0.47995 0.48386 0.49583 0.51957 Eigenvalues --- 0.52211 0.53473 0.54192 0.56215 0.59292 Eigenvalues --- 0.63120 0.64260 1.25847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.94132738D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45265 0.68225 0.00493 2.85307 -0.99969 RFO-DIIS coefs: -0.68772 -0.45084 -0.85465 Iteration 1 RMS(Cart)= 0.00417138 RMS(Int)= 0.00001387 Iteration 2 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000997 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28250 0.00006 0.00004 -0.00013 -0.00008 3.28242 R2 3.24033 -0.00007 -0.00005 0.00001 -0.00004 3.24028 R3 2.55924 0.00000 -0.00008 0.00003 -0.00005 2.55919 R4 2.54141 0.00007 0.00018 -0.00015 0.00004 2.54145 R5 2.65319 0.00028 0.00044 -0.00051 -0.00008 2.65311 R6 1.84918 -0.00005 -0.00004 0.00019 0.00016 1.84933 R7 2.55223 -0.00003 -0.00003 -0.00000 -0.00003 2.55220 R8 2.54258 0.00011 -0.00007 0.00005 -0.00002 2.54256 R9 2.73287 0.00019 0.00014 -0.00005 0.00010 2.73296 R10 2.49784 0.00002 -0.00001 0.00002 0.00000 2.49784 R11 2.56649 0.00003 0.00002 0.00003 0.00005 2.56654 R12 2.49909 0.00005 0.00006 -0.00003 0.00003 2.49912 R13 2.46630 0.00010 -0.00011 0.00024 0.00013 2.46643 R14 2.60536 0.00004 -0.00008 0.00015 0.00007 2.60543 R15 2.19808 0.00013 0.00002 0.00002 0.00004 2.19812 R16 2.04461 -0.00001 -0.00002 0.00002 0.00000 2.04461 R17 2.04294 -0.00003 0.00000 -0.00003 -0.00003 2.04290 R18 2.93650 0.00027 -0.00010 0.00019 0.00009 2.93658 R19 2.06192 -0.00000 0.00001 -0.00005 -0.00004 2.06188 R20 2.06224 -0.00011 0.00005 -0.00014 -0.00009 2.06215 R21 2.95786 0.00084 -0.00026 0.00047 0.00021 2.95807 R22 2.88120 0.00018 0.00009 -0.00011 -0.00002 2.88118 R23 2.89968 0.00006 0.00008 -0.00011 -0.00003 2.89965 R24 2.84287 0.00035 -0.00044 0.00069 0.00025 2.84312 R25 2.06645 -0.00015 -0.00001 -0.00012 -0.00013 2.06633 R26 2.06447 0.00000 0.00001 0.00001 0.00002 2.06449 R27 2.06553 -0.00004 0.00003 -0.00010 -0.00007 2.06546 R28 2.06492 0.00000 -0.00007 0.00012 0.00005 2.06497 R29 2.59233 -0.00002 0.00010 -0.00014 -0.00005 2.59228 R30 2.04202 0.00001 -0.00001 0.00004 0.00002 2.04204 R31 2.77667 0.00004 0.00000 0.00000 0.00001 2.77667 R32 2.70060 -0.00009 0.00002 -0.00014 -0.00012 2.70048 R33 2.65149 0.00012 -0.00005 0.00017 0.00012 2.65161 R34 2.65032 0.00018 -0.00007 0.00025 0.00018 2.65050 R35 2.61773 -0.00004 0.00009 -0.00016 -0.00007 2.61766 R36 2.05046 -0.00002 -0.00001 -0.00001 -0.00002 2.05044 R37 2.65078 0.00018 -0.00007 0.00024 0.00017 2.65095 R38 2.04965 0.00001 -0.00003 0.00004 0.00001 2.04966 R39 2.64915 0.00005 -0.00003 0.00011 0.00008 2.64923 R40 2.61960 -0.00007 0.00007 -0.00014 -0.00007 2.61953 R41 2.04989 0.00002 -0.00004 0.00007 0.00003 2.04992 R42 2.04890 -0.00002 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63790 0.00003 0.00003 -0.00003 0.00001 2.63792 R44 2.63961 0.00005 -0.00000 0.00002 0.00001 2.63963 R45 2.62030 0.00004 -0.00007 0.00010 0.00003 2.62033 R46 2.04613 0.00000 -0.00002 0.00005 0.00003 2.04616 R47 2.61973 0.00002 -0.00004 0.00009 0.00004 2.61978 R48 2.62950 -0.00004 0.00000 -0.00002 -0.00002 2.62948 R49 2.04873 0.00001 -0.00001 0.00002 0.00002 2.04875 R50 2.61860 -0.00001 0.00004 -0.00004 0.00000 2.61860 R51 2.04929 -0.00001 -0.00001 -0.00000 -0.00001 2.04929 A1 1.56435 0.00013 -0.00031 0.00048 0.00018 1.56453 A2 1.85265 0.00045 0.00123 -0.00213 -0.00090 1.85175 A3 1.91330 -0.00000 0.00018 -0.00012 0.00005 1.91336 A4 2.11164 -0.00000 -0.00012 0.00016 0.00004 2.11168 A5 2.25776 0.00000 -0.00005 -0.00002 -0.00008 2.25768 A6 1.78797 -0.00001 -0.00029 0.00025 -0.00003 1.78794 A7 1.78507 -0.00005 -0.00024 0.00021 -0.00003 1.78504 A8 1.96094 0.00005 -0.00026 0.00029 0.00004 1.96099 A9 2.00994 0.00006 0.00031 -0.00029 0.00002 2.00996 A10 2.12169 -0.00004 -0.00014 0.00010 -0.00005 2.12164 A11 2.15153 -0.00002 -0.00016 0.00019 0.00003 2.15155 A12 1.92849 0.00001 0.00004 -0.00005 -0.00002 1.92848 A13 2.14611 -0.00000 0.00008 -0.00014 -0.00008 2.14604 A14 2.20851 -0.00000 -0.00007 0.00018 0.00009 2.20861 A15 1.96838 0.00015 0.00015 -0.00025 -0.00010 1.96827 A16 1.89827 -0.00008 -0.00022 0.00035 0.00014 1.89840 A17 1.85814 -0.00003 -0.00005 0.00021 0.00016 1.85830 A18 1.92937 -0.00002 0.00011 -0.00010 0.00000 1.92937 A19 1.91215 -0.00003 -0.00005 0.00004 -0.00002 1.91213 A20 1.89499 0.00000 0.00005 -0.00023 -0.00018 1.89481 A21 1.91695 -0.00003 -0.00030 0.00052 0.00021 1.91715 A22 1.92470 0.00029 -0.00029 0.00018 -0.00013 1.92458 A23 1.87309 -0.00016 0.00050 -0.00074 -0.00023 1.87285 A24 1.90634 0.00003 -0.00039 0.00058 0.00018 1.90651 A25 1.91562 -0.00004 0.00009 -0.00035 -0.00026 1.91536 A26 1.92700 -0.00009 0.00044 -0.00022 0.00023 1.92723 A27 1.94720 -0.00017 0.00047 -0.00076 -0.00032 1.94688 A28 1.92617 0.00077 -0.00100 0.00105 0.00004 1.92621 A29 1.88470 -0.00020 0.00032 -0.00006 0.00027 1.88497 A30 1.91078 -0.00033 -0.00015 0.00048 0.00029 1.91107 A31 1.90263 0.00013 0.00032 -0.00046 -0.00015 1.90249 A32 1.89122 -0.00020 0.00013 -0.00028 -0.00014 1.89109 A33 1.92438 0.00006 0.00027 -0.00030 -0.00004 1.92434 A34 1.92611 -0.00004 -0.00012 0.00008 -0.00004 1.92607 A35 1.93094 0.00002 0.00002 0.00001 0.00001 1.93095 A36 1.89636 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2.07624 0.00003 0.00000 0.00004 0.00004 2.07628 A74 2.13736 -0.00003 0.00009 -0.00013 -0.00004 2.13732 A75 2.06191 0.00001 -0.00009 0.00013 0.00004 2.06195 A76 2.10172 -0.00000 0.00011 -0.00011 0.00000 2.10172 A77 2.11956 -0.00000 -0.00002 -0.00002 -0.00004 2.11951 A78 2.08275 0.00001 0.00004 -0.00008 -0.00004 2.08271 A79 2.11905 -0.00001 -0.00005 0.00002 -0.00003 2.11901 A80 2.08139 0.00000 0.00001 0.00006 0.00007 2.08146 A81 2.08274 0.00010 0.00003 -0.00008 -0.00005 2.08269 A82 2.05286 -0.00014 -0.00003 0.00005 0.00001 2.05288 A83 2.14758 0.00004 0.00001 0.00003 0.00004 2.14762 A84 3.15133 -0.00088 -0.00852 -0.00229 -0.01081 3.14052 A85 3.14514 -0.00022 -0.00373 0.00138 -0.00235 3.14279 D1 0.00261 -0.00004 -0.00189 0.00139 -0.00050 0.00212 D2 3.11858 -0.00012 -0.00024 0.00015 -0.00011 3.11847 D3 0.00569 0.00003 0.00133 -0.00053 0.00079 0.00648 D4 -3.11314 0.00003 0.00062 -0.00044 0.00019 -3.11296 D5 1.27726 0.00007 0.00104 -0.00018 0.00085 1.27811 D6 -0.82457 -0.00014 0.00193 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0.00290 D25 3.13238 -0.00003 -0.00074 0.00072 -0.00002 3.13236 D26 -0.01021 0.00004 0.00190 -0.00185 0.00005 -0.01016 D27 -3.12596 0.00013 0.00029 -0.00060 -0.00034 -3.12630 D28 0.01489 -0.00002 -0.00086 0.00145 0.00059 0.01548 D29 -3.13853 -0.00006 -0.00105 0.00149 0.00043 -3.13810 D30 0.92536 -0.00018 0.00057 -0.00052 0.00005 0.92541 D31 3.03828 0.00019 -0.00027 0.00040 0.00013 3.03841 D32 -1.12999 0.00006 0.00008 0.00028 0.00036 -1.12963 D33 3.05469 -0.00019 0.00048 -0.00032 0.00015 3.05484 D34 -1.11558 0.00018 -0.00036 0.00060 0.00024 -1.11534 D35 0.99934 0.00005 -0.00001 0.00048 0.00047 0.99981 D36 -1.14084 -0.00022 0.00057 -0.00064 -0.00008 -1.14092 D37 0.97207 0.00015 -0.00027 0.00028 0.00001 0.97208 D38 3.08699 0.00002 0.00008 0.00016 0.00024 3.08723 D39 -1.05870 0.00005 0.00085 0.00020 0.00104 -1.05766 D40 1.06971 0.00005 0.00018 0.00102 0.00122 1.07093 D41 3.13400 0.00012 -0.00002 0.00126 0.00124 3.13524 D42 3.11630 -0.00012 0.00170 -0.00093 0.00075 3.11705 D43 -1.03848 -0.00012 0.00103 -0.00011 0.00093 -1.03755 D44 1.02581 -0.00005 0.00083 0.00013 0.00095 1.02676 D45 1.00831 -0.00003 0.00156 -0.00073 0.00082 1.00913 D46 3.13672 -0.00003 0.00090 0.00009 0.00100 3.13772 D47 -1.08217 0.00004 0.00070 0.00032 0.00102 -1.08116 D48 -0.01529 0.00017 0.00256 0.00063 0.00319 -0.01209 D49 3.14059 0.00018 0.00327 0.00020 0.00347 -3.13913 D50 2.06717 0.00002 0.00253 0.00063 0.00316 2.07033 D51 -1.06014 0.00003 0.00325 0.00020 0.00344 -1.05670 D52 -2.11358 -0.00003 0.00237 0.00098 0.00336 -2.11022 D53 1.04229 -0.00002 0.00309 0.00056 0.00364 1.04593 D54 1.00601 0.00031 -0.00070 0.00094 0.00024 1.00625 D55 3.10110 0.00031 -0.00073 0.00099 0.00025 3.10135 D56 -1.09195 0.00029 -0.00090 0.00110 0.00020 -1.09175 D57 -1.13126 -0.00032 0.00041 -0.00022 0.00020 -1.13105 D58 0.96384 -0.00032 0.00038 -0.00017 0.00021 0.96405 D59 3.05398 -0.00034 0.00021 -0.00005 0.00016 3.05413 D60 3.08588 0.00004 0.00018 0.00011 0.00029 3.08617 D61 -1.10222 0.00004 0.00015 0.00016 0.00030 -1.10192 D62 0.98792 0.00002 -0.00002 0.00027 0.00024 0.98817 D63 2.38245 -0.00005 0.00033 0.00082 0.00115 2.38360 D64 -0.78734 -0.00015 0.00213 -0.00056 0.00157 -0.78577 D65 -1.75098 0.00002 0.00007 0.00089 0.00097 -1.75000 D66 1.36242 -0.00007 0.00188 -0.00049 0.00139 1.36381 D67 0.32216 -0.00013 0.00042 0.00045 0.00088 0.32304 D68 -2.84763 -0.00022 0.00223 -0.00093 0.00130 -2.84633 D69 -0.01264 -0.00001 -0.00057 -0.00037 -0.00094 -0.01358 D70 -3.14148 0.00003 -0.00037 -0.00041 -0.00078 3.14093 D71 3.10380 -0.00002 0.00019 -0.00047 -0.00028 3.10352 D72 -0.02504 0.00003 0.00040 -0.00051 -0.00011 -0.02515 D73 2.85920 0.00003 0.00029 -0.00023 0.00006 2.85926 D74 -0.28240 0.00001 0.00021 0.00001 0.00022 -0.28218 D75 -0.29581 -0.00001 0.00008 -0.00019 -0.00012 -0.29592 D76 2.84578 -0.00003 -0.00000 0.00005 0.00005 2.84582 D77 3.13157 -0.00002 -0.00007 0.00028 0.00020 3.13178 D78 -0.02948 -0.00001 -0.00000 0.00026 0.00026 -0.02922 D79 -0.01001 0.00000 0.00001 0.00004 0.00004 -0.00997 D80 3.11212 0.00001 0.00008 0.00002 0.00010 3.11222 D81 -3.13474 0.00002 0.00011 -0.00033 -0.00023 -3.13497 D82 -0.00190 0.00001 0.00015 -0.00041 -0.00026 -0.00217 D83 0.00684 -0.00000 0.00002 -0.00010 -0.00007 0.00678 D84 3.13968 -0.00001 0.00007 -0.00017 -0.00011 3.13958 D85 0.00645 -0.00000 -0.00006 0.00006 -0.00000 0.00644 D86 3.13808 0.00001 0.00003 0.00003 0.00005 3.13812 D87 -3.11593 -0.00002 -0.00014 0.00008 -0.00006 -3.11599 D88 0.01570 -0.00000 -0.00006 0.00005 -0.00001 0.01569 D89 3.13800 0.00002 0.00012 -0.00007 0.00005 3.13804 D90 0.00039 0.00001 0.00010 -0.00011 -0.00001 0.00038 D91 0.00633 0.00001 0.00004 -0.00004 -0.00000 0.00633 D92 -3.13127 -0.00001 0.00002 -0.00008 -0.00006 -3.13133 D93 -3.14111 -0.00002 -0.00009 0.00002 -0.00007 -3.14118 D94 0.00406 -0.00001 -0.00005 0.00005 0.00000 0.00406 D95 -0.00350 -0.00001 -0.00007 0.00006 -0.00002 -0.00352 D96 -3.14152 0.00001 -0.00004 0.00009 0.00006 -3.14146 D97 -0.00018 0.00000 0.00001 0.00005 0.00006 -0.00012 D98 -3.13298 0.00002 -0.00002 0.00012 0.00009 -3.13288 D99 3.13783 -0.00001 -0.00004 0.00001 -0.00002 3.13781 D100 0.00503 0.00000 -0.00007 0.00008 0.00001 0.00505 D101 -3.12784 -0.00001 0.00022 -0.00012 0.00009 -3.12775 D102 0.01395 0.00002 0.00047 -0.00010 0.00039 0.01434 D103 0.00026 -0.00001 -0.00045 0.00028 -0.00018 0.00009 D104 -3.14113 0.00001 -0.00020 0.00031 0.00012 -3.14101 D105 -0.01257 0.00007 0.00013 0.00051 0.00063 -0.01194 D106 3.12861 -0.00001 -0.00019 -0.00001 -0.00021 3.12840 D107 -3.14033 0.00008 0.00079 0.00010 0.00090 -3.13943 D108 0.00085 -0.00000 0.00048 -0.00042 0.00006 0.00091 D109 3.14057 0.00001 0.00019 -0.00012 0.00006 3.14064 D110 -0.00101 0.00001 0.00008 0.00008 0.00016 -0.00085 D111 -0.00122 -0.00001 -0.00010 -0.00015 -0.00024 -0.00146 D112 3.14038 -0.00001 -0.00020 0.00006 -0.00014 3.14025 D113 -3.14095 0.00000 0.00019 -0.00012 0.00007 -3.14088 D114 0.00079 -0.00001 -0.00011 0.00012 0.00002 0.00080 D115 0.00064 -0.00000 0.00029 -0.00032 -0.00003 0.00061 D116 -3.14082 -0.00001 -0.00001 -0.00009 -0.00008 -3.14090 D117 0.00046 -0.00001 -0.00027 0.00019 -0.00009 0.00038 D118 -3.14034 -0.00002 -0.00038 0.00015 -0.00023 -3.14057 D119 -3.14127 -0.00001 0.00001 -0.00005 -0.00003 -3.14130 D120 0.00111 -0.00001 -0.00010 -0.00009 -0.00018 0.00093 D121 3.13996 -0.00007 -0.00043 -0.00032 -0.00076 3.13921 D122 -0.00123 0.00001 -0.00012 0.00019 0.00007 -0.00116 D123 -0.00241 -0.00006 -0.00032 -0.00029 -0.00061 -0.00302 D124 3.13959 0.00002 -0.00001 0.00022 0.00021 3.13980 Item Value Threshold Converged? Maximum Force 0.000879 0.000002 NO RMS Force 0.000139 0.000001 NO Maximum Displacement 0.021907 0.000006 NO RMS Displacement 0.004172 0.000004 NO Predicted change in Energy=-5.010814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981232 7.942726 6.683383 2 9 0 -1.992012 10.828591 2.800279 3 9 0 2.384338 9.354602 -0.042925 4 8 0 1.069890 8.408979 4.471985 5 7 0 1.118832 11.185842 5.104816 6 7 0 2.123124 10.903520 5.962558 7 7 0 2.711121 12.600557 4.586821 8 7 0 -0.496125 7.380805 6.483482 9 7 0 3.790044 4.269670 11.980534 10 6 0 3.051209 11.776876 5.611747 11 6 0 1.487048 12.194495 4.294071 12 6 0 -0.109732 10.422976 5.119703 13 6 0 -0.061654 9.186823 4.179254 14 6 0 -1.365174 8.341699 4.371350 15 6 0 -1.388906 7.122696 3.439717 16 6 0 -1.487047 7.884600 5.799556 17 6 0 -2.193721 7.248752 8.039247 18 6 0 -0.869606 7.022344 7.761344 19 6 0 3.000542 4.738332 11.266345 20 6 0 0.124159 6.440921 8.674239 21 6 0 -0.110353 6.374997 10.056105 22 6 0 0.826363 5.814922 10.909147 23 6 0 2.029108 5.313149 10.389973 24 6 0 2.278899 5.380441 9.012138 25 6 0 1.332354 5.939783 8.167907 26 6 0 0.065993 9.646148 2.731050 27 6 0 1.180537 9.284452 1.972384 28 6 0 1.298017 9.719412 0.661002 29 6 0 0.339157 10.514111 0.051952 30 6 0 -0.777406 10.882166 0.796250 31 6 0 -0.892798 10.447651 2.106994 32 1 0 4.005106 11.824501 6.120132 33 1 0 0.840586 12.599185 3.527913 34 1 0 0.878912 7.960818 5.320741 35 1 0 -2.220519 8.982714 4.140861 36 1 0 -2.743753 7.030272 8.943366 37 1 0 -1.025401 6.780644 10.474985 38 1 0 0.637112 5.771560 11.976263 39 1 0 3.208896 4.992328 8.610644 40 1 0 1.521322 5.984834 7.101222 41 1 0 1.949305 8.663401 2.414770 42 1 0 0.464354 10.834928 -0.976050 43 1 0 -1.560097 11.501612 0.372360 44 1 0 -0.935198 11.081395 4.844771 45 1 0 -0.256640 10.093051 6.149449 46 1 0 -0.511228 6.496037 3.614343 47 1 0 -2.286402 6.525029 3.618415 48 1 0 -1.390685 7.437666 2.393362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938144 0.000000 3 F 8.719285 5.422996 0.000000 4 O 4.638885 4.245511 4.796498 0.000000 5 N 5.460787 3.887913 5.608402 2.848480 0.000000 6 N 5.944774 5.190373 6.207512 3.090929 1.350566 7 N 7.648126 5.333953 5.663705 4.502904 2.192058 8 N 2.555674 5.262214 7.401819 2.748757 4.357421 9 N 9.348868 12.677882 13.129970 8.995078 10.111593 10 C 7.227686 5.851296 6.187684 4.070308 2.083357 11 C 6.614520 4.025042 5.261145 3.812585 1.345463 12 C 4.103930 3.014504 5.832198 2.422236 1.446221 13 C 4.042570 2.885006 4.882398 1.403967 2.499258 14 C 2.848914 3.007627 5.879680 2.438072 3.846740 15 C 3.705309 3.808710 5.598890 2.960706 5.056725 16 C 1.736984 4.232935 7.161223 2.928369 4.262801 17 C 1.714684 6.348442 9.524428 4.972187 5.923223 18 C 2.543240 6.352911 8.771214 4.062547 5.324073 19 C 8.188608 11.562488 12.230668 7.960175 9.114585 20 C 3.982760 7.631070 9.465035 4.735673 6.020335 21 C 4.698401 8.719068 10.820902 6.059079 7.012160 22 C 6.073089 9.941521 11.614839 6.944457 7.913443 23 C 6.764391 10.207495 11.193966 6.747358 7.952987 24 C 6.297410 9.301086 9.889350 5.589877 7.093349 25 C 4.982230 7.985191 8.954631 4.452601 6.078590 26 C 5.273344 2.374521 3.626934 2.359926 3.018923 27 C 6.427601 3.624202 2.348515 2.650793 3.664864 28 C 7.598529 4.078121 1.344877 4.036442 4.682948 29 C 7.849386 3.617533 2.352918 4.949974 5.156603 30 C 6.939415 2.343986 3.610303 4.800020 4.717169 31 C 5.619567 1.354263 4.068971 3.688023 3.684904 32 H 8.012137 6.926665 6.834513 4.795588 3.125593 33 H 6.800433 3.418781 5.065705 4.301357 2.135786 34 H 4.093632 4.776929 5.742634 0.978625 3.241137 35 H 2.850382 2.292736 6.232741 3.356427 4.115124 36 H 2.448773 7.261532 10.604397 6.036385 6.850021 37 H 4.421759 8.730482 11.352445 6.563362 7.269265 38 H 6.769118 10.802062 12.663012 7.966020 8.761467 39 H 7.122981 9.740213 9.725923 5.777313 7.417467 40 H 4.927568 7.369098 7.946003 3.604602 5.585528 41 H 6.561297 4.513385 2.589841 2.251719 3.780045 42 H 8.882781 4.504934 2.597773 5.994413 6.126044 43 H 7.383380 2.556227 4.510064 5.769587 5.447248 44 H 4.173486 2.315321 6.155542 3.361718 2.073059 45 H 3.511749 3.843108 6.772412 2.722070 2.043863 46 H 4.196764 4.650424 5.470950 2.625801 5.183905 47 H 3.447706 4.390519 6.574778 3.942404 5.960553 48 H 4.603173 3.467787 4.884766 3.364306 5.262935 6 7 8 9 10 6 N 0.000000 7 N 2.262372 0.000000 8 N 4.420560 6.413233 0.000000 9 N 9.110577 11.190833 7.633347 0.000000 10 C 1.321802 1.358155 5.715675 9.872460 0.000000 11 C 2.203420 1.322476 5.647842 11.277782 2.087408 12 C 2.434537 3.603198 3.356188 10.007118 3.473715 13 C 3.301587 4.416783 2.959719 9.993695 4.295384 14 C 4.611193 5.899193 2.477835 10.052730 5.730922 15 C 5.744016 6.937797 3.182481 10.387821 6.789236 16 C 4.708904 6.429276 1.305179 8.894936 5.981709 17 C 6.025373 8.038565 2.306442 7.759776 7.342067 18 C 5.220689 7.349535 1.378736 6.862296 6.526801 19 C 8.179826 10.320581 6.487304 1.163195 9.028740 20 C 5.591410 7.832016 2.463239 5.393017 6.813141 21 C 6.500235 8.753934 3.731501 4.832073 7.676462 22 C 7.214164 9.464088 4.877240 3.509855 8.279932 23 C 7.131836 9.340665 5.090449 2.592225 8.102832 24 C 6.310991 8.479406 4.253976 3.511232 7.285156 25 C 5.488858 7.687072 2.873528 4.833802 6.600005 26 C 4.031801 4.378256 4.419107 11.328196 4.663682 27 C 4.408100 4.491606 5.175430 11.494374 4.791300 28 C 5.494489 5.070495 6.526048 12.807876 5.640631 29 C 6.186230 5.526709 7.202769 13.899378 6.313566 30 C 5.924886 5.430572 6.684554 13.772252 6.216736 31 C 4.916196 4.875734 5.358782 12.553217 5.441077 32 H 2.101165 2.151210 6.335577 9.563787 1.081964 33 H 3.232287 2.149463 6.144402 12.228120 3.147286 34 H 3.258756 5.042104 1.891853 8.151816 4.400666 35 H 5.086778 6.132596 3.320772 10.945324 6.145076 36 H 6.897373 8.931024 3.350482 7.715946 8.198262 37 H 6.875559 9.083141 4.070924 5.635617 8.076643 38 H 8.044246 10.273294 5.834770 3.492373 9.077376 39 H 6.567606 8.621142 4.894570 3.495157 7.419457 40 H 5.084505 7.176742 2.529907 5.647705 6.173073 41 H 4.199422 4.560632 4.917276 10.686301 4.596583 42 H 7.134459 6.253874 8.276358 14.900869 7.139899 43 H 6.721171 6.100218 7.447073 14.685867 6.985061 44 H 3.261046 3.958539 4.070937 10.938310 4.118663 45 H 2.520926 4.187720 2.743212 9.180902 3.750501 46 H 5.646223 6.970969 3.002500 9.666996 6.675914 47 H 6.641544 7.926228 3.485119 10.579927 7.748894 48 H 6.090826 6.949210 4.187189 11.348569 6.994080 11 12 13 14 15 11 C 0.000000 12 C 2.523818 0.000000 13 C 3.384931 1.553973 0.000000 14 C 4.794287 2.543203 1.565344 0.000000 15 C 5.892723 3.917970 2.563032 1.534429 0.000000 16 C 5.448571 2.966909 2.520498 1.504515 2.481728 17 C 7.213514 4.789827 4.816781 3.915928 4.671113 18 C 6.657849 4.372639 4.262526 3.671287 4.353872 19 C 10.319769 8.931415 8.910274 8.921025 9.284856 20 C 7.358462 5.342863 5.270616 4.934158 5.491302 21 C 8.343817 6.383900 6.515068 6.144829 6.780143 22 C 9.213831 7.458424 7.579561 7.343720 7.900004 23 C 9.209059 7.645960 7.612468 7.544341 7.953825 24 C 8.325774 6.803216 6.582059 6.601911 6.894934 25 C 7.358802 5.609828 5.328778 5.240200 5.582143 26 C 3.310061 2.517937 1.524653 2.537797 2.997791 27 C 3.735309 3.587011 2.534333 3.622771 3.664464 28 C 4.400109 4.728295 3.809258 4.770468 4.656580 29 C 4.704988 5.088409 4.353959 5.126531 5.095571 30 C 4.368605 4.398738 3.851130 4.425019 4.636321 31 C 3.674022 3.112912 2.564127 3.128176 3.616296 32 H 3.132414 4.460608 5.221388 6.635365 7.641137 33 H 1.081058 2.858809 3.589219 4.868567 5.913573 34 H 4.398626 2.660837 1.921131 2.466239 3.063282 35 H 4.907654 2.736404 2.168832 1.093453 2.154727 36 H 8.135405 5.750556 5.877170 4.952135 5.668712 37 H 8.592199 6.540953 6.808431 6.309255 7.052952 38 H 10.049506 8.319006 8.540823 8.273420 8.877102 39 H 8.571393 7.258918 6.922969 7.078984 7.239940 40 H 6.814775 5.126778 4.614807 4.619402 4.813603 41 H 4.026671 3.827845 2.726046 3.862315 3.816798 42 H 5.537915 6.136569 5.437838 6.177220 6.059227 43 H 5.014478 5.079791 4.700640 5.100487 5.349102 44 H 2.722047 1.091100 2.189839 2.813350 4.225083 45 H 3.301356 1.091242 2.177370 2.730882 4.177042 46 H 6.076805 4.224707 2.785959 2.169966 1.092481 47 H 6.843850 4.710175 3.514142 2.171603 1.092995 48 H 5.875497 4.240973 2.831127 2.174940 1.092734 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.230097 1.371777 0.000000 19 C 7.741010 6.610351 5.699104 0.000000 20 C 3.597776 2.535423 1.469352 4.229823 0.000000 21 C 4.721482 3.028463 2.502288 3.717663 1.403173 22 C 5.978574 4.406030 3.773968 2.452283 2.424826 23 C 6.328320 5.206223 4.270079 1.429030 2.800794 24 C 5.547417 4.943828 3.764759 2.452452 2.425221 25 C 4.164183 3.763397 2.487139 3.718421 1.402586 26 C 3.864029 6.247461 5.750092 10.273728 6.752656 27 C 4.870610 7.234399 6.544638 10.505110 7.356389 28 C 6.125998 8.528475 7.898583 11.839892 8.737185 29 C 6.579080 8.993048 8.549168 12.892059 9.538392 30 C 5.875548 8.226096 7.963622 12.713870 9.088465 31 C 4.534024 6.864181 6.610972 11.473802 7.759948 32 H 6.766782 7.940147 7.036840 8.815125 7.111128 33 H 5.727612 7.627993 7.207486 11.240184 8.057428 34 H 2.415126 4.163939 3.145568 7.087732 3.758416 35 H 2.120166 4.266703 4.333119 9.800346 5.701731 36 H 3.491808 1.080601 2.215776 6.606523 2.940184 37 H 4.826124 2.741700 2.728834 4.583176 2.163235 38 H 6.865035 5.069104 4.647602 2.675321 3.408010 39 H 6.190261 5.882705 4.634269 2.675944 3.408529 40 H 3.788632 4.034716 2.688629 4.592397 2.152781 41 H 4.885880 7.127457 6.263001 9.739694 6.888507 42 H 7.643378 10.059900 9.625866 13.909600 10.609010 43 H 6.522466 8.790304 8.668201 13.609566 9.867547 44 H 3.381663 5.145650 4.998660 9.846883 6.109096 45 H 2.552171 3.926022 3.521814 8.091036 4.456189 46 H 2.766855 4.793448 4.195600 8.600883 5.099932 47 H 2.691613 4.480638 4.406642 9.467570 5.601717 48 H 3.436742 5.705837 5.409182 10.261535 6.537405 21 22 23 24 25 21 C 0.000000 22 C 1.385208 0.000000 23 C 2.411697 1.402824 0.000000 24 C 2.790615 2.428431 1.401910 0.000000 25 C 2.415803 2.790343 2.411579 1.386195 0.000000 26 C 8.024210 9.062986 9.015975 7.908557 6.700763 27 C 8.687800 9.593165 9.345968 8.124398 7.042327 28 C 10.071572 10.976883 10.705256 9.462043 8.404784 29 C 10.835930 11.840541 11.695324 10.507240 9.369079 30 C 10.320099 11.424523 11.442465 10.349434 9.122476 31 C 8.965885 10.094334 10.173907 9.133307 7.874442 32 H 7.882003 8.315894 8.033293 7.271134 6.779888 33 H 9.069844 10.025419 10.079026 9.179092 8.131360 34 H 5.090888 5.986478 5.833542 4.716431 3.520873 35 H 6.800228 8.070198 8.400978 7.546553 6.172474 36 H 2.932980 4.252893 5.274599 5.287126 4.290123 37 H 1.085045 2.133107 3.389807 3.875421 3.404213 38 H 2.147056 1.084635 2.159655 3.410935 3.874950 39 H 3.875376 3.411194 2.158897 1.084769 2.148278 40 H 3.397929 3.874549 3.394833 2.142618 1.084231 41 H 8.238263 9.029356 8.650689 7.376430 6.395100 42 H 11.913425 12.906952 12.732830 11.524231 10.408065 43 H 11.052549 12.208911 12.309834 11.262876 10.003537 44 H 7.070258 8.222864 8.532821 7.758752 6.528491 45 H 5.395116 6.490763 6.786320 6.068989 4.883514 46 H 6.455358 7.447633 7.332237 6.177828 4.944003 47 H 6.797172 7.959166 8.120731 7.158512 5.842583 48 H 7.841310 8.948027 8.952896 7.842590 6.557741 26 27 28 29 30 26 C 0.000000 27 C 1.395925 0.000000 28 C 2.410051 1.386619 0.000000 29 C 2.829406 2.430646 1.386326 0.000000 30 C 2.445918 2.787387 2.382786 1.391459 0.000000 31 C 1.396830 2.381149 2.724132 2.396941 1.385702 32 H 5.634511 5.624398 6.446847 7.209655 7.218320 33 H 3.155220 3.677321 4.089194 4.084270 3.609436 34 H 3.194945 3.613098 4.998146 5.879691 5.634597 35 H 2.766921 4.044814 5.003222 5.061254 4.108152 36 H 7.302763 8.311195 9.600256 10.034874 9.223833 37 H 8.328913 9.133972 10.504707 11.155286 10.514842 38 H 10.040547 10.616653 12.002394 12.836268 12.373838 39 H 8.130529 8.161070 9.444235 10.581904 10.566246 40 H 5.884013 6.108076 7.448044 8.461918 8.307869 41 H 2.147717 1.082781 2.148264 3.405967 3.870075 42 H 3.913371 3.407368 2.149258 1.084152 2.164543 43 H 3.413258 3.871298 3.380586 2.164482 1.084435 44 H 2.744109 3.994489 4.934183 4.991683 4.056490 45 H 3.462553 4.490789 5.716609 6.140988 5.436050 46 H 3.322136 3.651486 4.731355 5.436791 5.220213 47 H 4.007813 4.726892 5.639010 5.960368 5.406138 48 H 2.667084 3.193591 3.928937 4.235453 3.845966 31 32 33 34 35 31 C 0.000000 32 H 6.480005 0.000000 33 H 3.106884 4.163404 0.000000 34 H 4.432997 5.033902 4.972942 0.000000 35 H 2.836458 7.124021 4.777544 3.470282 0.000000 36 H 7.863872 8.746564 8.554963 5.207017 5.210552 37 H 9.137166 8.349325 9.251980 5.620094 6.811648 38 H 11.027644 9.070598 10.864276 7.010514 8.937063 39 H 9.427720 7.315407 9.450255 5.006418 8.085832 40 H 7.119482 6.421326 7.548614 2.736296 5.634926 41 H 3.369841 5.286641 4.237775 3.175536 4.524244 42 H 3.390723 7.991995 4.851786 6.934114 6.068114 43 H 2.136603 8.007036 4.114055 6.555338 4.580677 44 H 2.810489 5.156100 2.681643 3.640816 2.559687 45 H 4.107540 4.600137 3.789072 2.553949 3.020612 46 H 4.246521 7.420834 6.251662 2.643835 3.063079 47 H 4.428712 8.598027 6.832394 3.870221 2.513465 48 H 3.064295 7.889721 5.736466 3.740896 2.475792 36 37 38 39 40 36 H 0.000000 37 H 2.315363 0.000000 38 H 4.713075 2.456835 0.000000 39 H 6.300631 4.960152 4.306816 0.000000 40 H 4.762069 4.301325 4.959168 2.472110 0.000000 41 H 8.204539 8.795494 10.075056 7.311101 5.414861 42 H 11.097844 12.238578 13.907910 11.557386 9.480659 43 H 9.739407 11.164070 13.126759 11.531842 9.230794 44 H 6.039946 7.085472 9.029103 8.272367 6.091059 45 H 4.834492 5.502117 7.309298 6.639638 4.576512 46 H 5.802418 6.885767 8.471439 6.408080 4.068281 47 H 5.368383 6.976246 8.886410 7.580885 5.188498 48 H 6.700695 8.116510 9.935787 8.111129 5.723150 41 42 43 44 45 41 H 0.000000 42 H 4.291651 0.000000 43 H 4.954067 2.522117 0.000000 44 H 4.480173 5.991781 4.535365 0.000000 45 H 4.567047 7.200205 6.087512 1.771850 0.000000 46 H 3.491513 6.391356 6.055274 4.766467 4.407957 47 H 4.895162 6.873936 5.985881 4.908174 4.822535 48 H 3.557867 5.131812 4.541894 4.415159 4.737649 46 47 48 46 H 0.000000 47 H 1.775416 0.000000 48 H 1.775078 1.770868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293139 0.0726664 0.0656592 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.2042515270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000624 -0.001524 0.002604 Rot= 1.000000 0.000075 0.000012 -0.000016 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2850 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2786 367. Error on total polarization charges = 0.01062 SCF Done: E(RAPF) = -1794.21025242 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014601 0.000050589 0.000036925 2 9 -0.000049066 0.000066229 -0.000045347 3 9 0.000043877 -0.000020527 -0.000024491 4 8 0.000082082 0.000025950 0.000093324 5 7 0.000097298 -0.000021369 0.000026123 6 7 0.000001547 -0.000032418 -0.000016950 7 7 0.000112812 -0.000002548 -0.000075868 8 7 -0.000126800 -0.000147436 0.000140764 9 7 0.000087857 -0.000008151 0.000019432 10 6 -0.000064077 0.000071673 0.000037494 11 6 -0.000047923 0.000129253 0.000019462 12 6 -0.000045626 0.000113705 0.000063083 13 6 0.000060373 0.000007996 -0.000121692 14 6 -0.000111828 -0.000096836 0.000080471 15 6 -0.000068847 -0.000036673 -0.000025503 16 6 -0.000159168 -0.000095607 0.000043187 17 6 -0.000046201 0.000003659 -0.000001844 18 6 -0.000022697 0.000003054 -0.000089279 19 6 -0.000153440 -0.000010306 -0.000022764 20 6 -0.000015242 0.000004682 -0.000024319 21 6 -0.000023365 0.000003233 0.000063740 22 6 -0.000038678 0.000013910 0.000063594 23 6 0.000071080 0.000004112 -0.000036560 24 6 0.000032803 -0.000010364 -0.000034507 25 6 0.000047930 -0.000026112 -0.000034807 26 6 -0.000052413 0.000127836 -0.000061972 27 6 -0.000005737 -0.000001725 0.000002137 28 6 -0.000011802 0.000010386 -0.000010582 29 6 -0.000033605 0.000014347 0.000029312 30 6 -0.000018184 0.000026133 0.000008738 31 6 0.000065095 -0.000139285 -0.000062377 32 1 -0.000003355 -0.000012204 -0.000005978 33 1 0.000012767 0.000023787 0.000030506 34 1 0.000382860 0.000010310 -0.000014109 35 1 0.000004711 -0.000084318 0.000049859 36 1 -0.000017117 0.000003321 -0.000007696 37 1 0.000014739 -0.000022760 0.000013906 38 1 -0.000015689 0.000003068 -0.000000430 39 1 0.000000765 -0.000002248 -0.000019259 40 1 0.000000589 -0.000016459 0.000025116 41 1 -0.000011748 0.000001664 -0.000015785 42 1 0.000002243 0.000002000 -0.000009353 43 1 0.000006073 0.000001189 0.000000400 44 1 0.000047342 0.000017560 -0.000006476 45 1 0.000001061 0.000066549 -0.000062934 46 1 -0.000024835 -0.000029077 -0.000031422 47 1 0.000009472 0.000022305 0.000002586 48 1 -0.000003332 -0.000012076 0.000012145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382860 RMS 0.000062161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000765710 RMS 0.000125506 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= -4.08D-06 DEPred=-5.01D-06 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 1.2846D-01 4.4676D-02 Trust test= 8.15D-01 RLast= 1.49D-02 DXMaxT set to 7.64D-02 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00311 0.00575 0.00703 0.00824 Eigenvalues --- 0.00980 0.01168 0.01246 0.01511 0.01573 Eigenvalues --- 0.01705 0.01789 0.01817 0.02014 0.02058 Eigenvalues --- 0.02069 0.02129 0.02136 0.02149 0.02163 Eigenvalues --- 0.02173 0.02174 0.02196 0.02203 0.02209 Eigenvalues --- 0.02228 0.02230 0.02232 0.02244 0.02248 Eigenvalues --- 0.02256 0.02262 0.02368 0.02463 0.02494 Eigenvalues --- 0.02763 0.02916 0.04142 0.04455 0.04998 Eigenvalues --- 0.05384 0.05537 0.05583 0.05616 0.05904 Eigenvalues --- 0.06837 0.07406 0.08482 0.09582 0.12715 Eigenvalues --- 0.15667 0.15703 0.15903 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16012 0.16024 0.16245 0.16800 Eigenvalues --- 0.18415 0.18853 0.20284 0.21791 0.22028 Eigenvalues --- 0.22287 0.22763 0.22926 0.23492 0.23588 Eigenvalues --- 0.23853 0.24029 0.24582 0.24891 0.24987 Eigenvalues --- 0.24999 0.25001 0.25102 0.25721 0.25784 Eigenvalues --- 0.26215 0.27393 0.28960 0.29197 0.30069 Eigenvalues --- 0.30135 0.31884 0.33285 0.34411 0.34422 Eigenvalues --- 0.34499 0.34559 0.34588 0.34763 0.35326 Eigenvalues --- 0.35392 0.35414 0.35448 0.35485 0.35492 Eigenvalues --- 0.35649 0.35766 0.35816 0.35894 0.35989 Eigenvalues --- 0.37369 0.38761 0.41083 0.41629 0.42354 Eigenvalues --- 0.42838 0.43051 0.45137 0.45397 0.46382 Eigenvalues --- 0.46619 0.46713 0.46895 0.46918 0.47441 Eigenvalues --- 0.47632 0.47996 0.48270 0.49728 0.51851 Eigenvalues --- 0.52412 0.53417 0.54215 0.56185 0.59356 Eigenvalues --- 0.63112 0.64179 1.26094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.08084811D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62901 0.17519 0.35458 -0.05061 2.78878 RFO-DIIS coefs: -0.93601 -0.67161 -0.47863 -0.81070 Iteration 1 RMS(Cart)= 0.00095202 RMS(Int)= 0.00000968 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28242 0.00006 -0.00008 -0.00002 -0.00009 3.28233 R2 3.24028 -0.00006 0.00003 -0.00006 -0.00003 3.24025 R3 2.55919 0.00003 0.00002 -0.00001 0.00001 2.55919 R4 2.54145 0.00005 0.00003 -0.00005 -0.00002 2.54143 R5 2.65311 0.00037 0.00018 -0.00008 0.00009 2.65321 R6 1.84933 -0.00009 -0.00002 0.00013 0.00011 1.84945 R7 2.55220 -0.00003 -0.00002 -0.00003 -0.00005 2.55215 R8 2.54256 0.00012 -0.00001 0.00006 0.00004 2.54260 R9 2.73296 0.00017 -0.00007 0.00010 0.00003 2.73299 R10 2.49784 0.00003 0.00001 0.00000 0.00001 2.49785 R11 2.56654 0.00000 -0.00005 0.00007 0.00002 2.56656 R12 2.49912 0.00004 -0.00002 -0.00000 -0.00002 2.49910 R13 2.46643 0.00002 -0.00009 0.00015 0.00007 2.46650 R14 2.60543 -0.00001 -0.00010 0.00007 -0.00003 2.60540 R15 2.19812 0.00007 -0.00004 0.00006 0.00002 2.19814 R16 2.04461 -0.00001 -0.00001 0.00000 -0.00000 2.04461 R17 2.04290 -0.00002 0.00003 -0.00005 -0.00001 2.04289 R18 2.93658 0.00028 -0.00016 0.00028 0.00012 2.93670 R19 2.06188 -0.00002 0.00006 -0.00010 -0.00004 2.06184 R20 2.06215 -0.00008 0.00011 -0.00013 -0.00002 2.06212 R21 2.95807 0.00076 -0.00035 0.00056 0.00022 2.95829 R22 2.88118 0.00020 0.00005 0.00010 0.00015 2.88133 R23 2.89965 0.00007 0.00006 -0.00002 0.00004 2.89969 R24 2.84312 0.00024 -0.00036 0.00037 0.00001 2.84313 R25 2.06633 -0.00006 0.00010 -0.00014 -0.00004 2.06629 R26 2.06449 -0.00001 -0.00000 0.00001 0.00001 2.06450 R27 2.06546 -0.00002 0.00007 -0.00010 -0.00003 2.06543 R28 2.06497 -0.00002 -0.00006 0.00006 0.00000 2.06497 R29 2.59228 0.00002 0.00007 -0.00005 0.00002 2.59230 R30 2.04204 0.00000 -0.00002 0.00003 0.00000 2.04204 R31 2.77667 0.00004 -0.00002 0.00002 0.00001 2.77668 R32 2.70048 -0.00004 0.00012 -0.00017 -0.00005 2.70042 R33 2.65161 0.00008 -0.00013 0.00019 0.00006 2.65168 R34 2.65050 0.00007 -0.00019 0.00024 0.00006 2.65056 R35 2.61766 -0.00000 0.00008 -0.00011 -0.00003 2.61764 R36 2.05044 -0.00002 0.00002 -0.00003 -0.00001 2.05043 R37 2.65095 0.00007 -0.00016 0.00023 0.00007 2.65102 R38 2.04966 0.00000 -0.00001 0.00002 0.00001 2.04967 R39 2.64923 0.00003 -0.00009 0.00012 0.00003 2.64926 R40 2.61953 -0.00002 0.00008 -0.00010 -0.00002 2.61951 R41 2.04992 0.00001 -0.00003 0.00005 0.00001 2.04993 R42 2.04890 -0.00003 0.00001 -0.00001 -0.00001 2.04889 R43 2.63792 0.00003 -0.00002 0.00003 0.00001 2.63792 R44 2.63963 0.00004 0.00001 0.00001 0.00002 2.63964 R45 2.62033 0.00002 -0.00004 0.00007 0.00003 2.62036 R46 2.04616 -0.00002 -0.00003 0.00003 -0.00000 2.04616 R47 2.61978 -0.00000 -0.00006 0.00008 0.00001 2.61979 R48 2.62948 -0.00003 0.00004 -0.00005 -0.00001 2.62946 R49 2.04875 0.00001 -0.00002 0.00003 0.00001 2.04876 R50 2.61860 -0.00001 -0.00000 -0.00001 -0.00001 2.61858 R51 2.04929 -0.00000 0.00001 -0.00001 -0.00000 2.04928 A1 1.56453 0.00005 -0.00023 0.00022 -0.00000 1.56452 A2 1.85175 0.00063 0.00098 -0.00062 0.00036 1.85211 A3 1.91336 -0.00003 0.00004 -0.00002 0.00002 1.91338 A4 2.11168 -0.00000 0.00010 -0.00001 0.00008 2.11176 A5 2.25768 0.00004 -0.00012 0.00004 -0.00008 2.25760 A6 1.78794 0.00001 -0.00009 0.00006 -0.00003 1.78791 A7 1.78504 -0.00004 -0.00006 0.00003 -0.00003 1.78501 A8 1.96099 0.00003 -0.00012 0.00004 -0.00007 1.96091 A9 2.00996 0.00005 0.00010 -0.00006 0.00004 2.01000 A10 2.12164 -0.00003 -0.00003 -0.00002 -0.00004 2.12160 A11 2.15155 -0.00002 -0.00007 0.00008 0.00001 2.15157 A12 1.92848 0.00002 0.00003 -0.00001 0.00000 1.92848 A13 2.14604 0.00001 0.00012 -0.00013 -0.00003 2.14600 A14 2.20861 -0.00002 -0.00010 0.00015 0.00003 2.20864 A15 1.96827 0.00018 0.00016 -0.00011 0.00004 1.96832 A16 1.89840 -0.00010 -0.00028 0.00026 -0.00002 1.89839 A17 1.85830 -0.00005 -0.00003 0.00014 0.00011 1.85841 A18 1.92937 -0.00001 -0.00003 0.00000 -0.00004 1.92933 A19 1.91213 -0.00004 0.00001 -0.00002 -0.00001 1.91213 A20 1.89481 0.00002 0.00016 -0.00027 -0.00010 1.89471 A21 1.91715 -0.00014 -0.00023 0.00025 0.00000 1.91716 A22 1.92458 0.00037 -0.00006 0.00027 0.00019 1.92477 A23 1.87285 -0.00009 0.00042 -0.00028 0.00014 1.87299 A24 1.90651 0.00007 -0.00032 0.00032 0.00000 1.90651 A25 1.91536 0.00007 0.00018 -0.00036 -0.00018 1.91518 A26 1.92723 -0.00026 0.00004 -0.00021 -0.00016 1.92707 A27 1.94688 -0.00010 0.00041 -0.00037 0.00002 1.94690 A28 1.92621 0.00077 -0.00056 0.00064 0.00007 1.92629 A29 1.88497 -0.00025 -0.00005 0.00007 0.00002 1.88499 A30 1.91107 -0.00040 -0.00028 0.00040 0.00007 1.91114 A31 1.90249 0.00014 0.00031 -0.00035 -0.00004 1.90244 A32 1.89109 -0.00016 0.00025 -0.00041 -0.00015 1.89094 A33 1.92434 0.00008 0.00007 -0.00005 0.00002 1.92435 A34 1.92607 -0.00004 0.00003 -0.00004 -0.00001 1.92606 A35 1.93095 0.00000 0.00003 -0.00002 -0.00000 1.93095 A36 1.89641 -0.00002 -0.00008 0.00009 0.00001 1.89642 A37 1.89621 -0.00003 -0.00003 0.00005 -0.00000 1.89621 A38 1.88897 0.00000 0.00002 -0.00003 -0.00001 1.88896 A39 1.98164 -0.00007 0.00031 -0.00021 0.00005 1.98169 A40 2.14425 -0.00031 0.00020 0.00002 0.00016 2.14441 A41 2.15700 0.00038 -0.00032 0.00018 -0.00020 2.15680 A42 1.92829 -0.00003 0.00016 -0.00015 -0.00001 1.92828 A43 2.10557 -0.00001 -0.00010 0.00004 -0.00006 2.10552 A44 2.24907 0.00003 -0.00005 0.00012 0.00007 2.24914 A45 1.98923 0.00002 -0.00007 0.00010 0.00003 1.98926 A46 2.08921 -0.00003 -0.00002 -0.00001 -0.00003 2.08918 A47 2.20467 0.00000 0.00009 -0.00010 -0.00000 2.20467 A48 2.11462 0.00005 0.00009 -0.00013 -0.00004 2.11458 A49 2.09404 -0.00004 0.00001 -0.00001 -0.00000 2.09404 A50 2.07453 -0.00000 -0.00010 0.00014 0.00004 2.07457 A51 2.10883 -0.00001 0.00007 -0.00008 -0.00002 2.10881 A52 2.09852 0.00003 -0.00010 0.00014 0.00004 2.09856 A53 2.07568 -0.00002 0.00004 -0.00006 -0.00002 2.07565 A54 2.09035 -0.00002 0.00009 -0.00012 -0.00004 2.09031 A55 2.09908 -0.00001 0.00008 -0.00010 -0.00002 2.09906 A56 2.09372 0.00002 -0.00017 0.00023 0.00006 2.09378 A57 2.09410 -0.00002 0.00009 -0.00014 -0.00005 2.09404 A58 2.09545 -0.00001 0.00010 -0.00012 -0.00002 2.09544 A59 2.09363 0.00004 -0.00019 0.00027 0.00007 2.09370 A60 2.09009 -0.00002 0.00013 -0.00018 -0.00004 2.09005 A61 2.09364 0.00003 -0.00016 0.00023 0.00006 2.09370 A62 2.09945 -0.00001 0.00003 -0.00005 -0.00002 2.09943 A63 2.10891 0.00002 0.00001 -0.00002 -0.00001 2.10890 A64 2.08340 0.00000 -0.00012 0.00018 0.00006 2.08346 A65 2.09085 -0.00002 0.00011 -0.00016 -0.00005 2.09080 A66 2.10020 -0.00008 0.00004 0.00000 0.00003 2.10023 A67 2.14095 0.00015 -0.00002 0.00006 0.00001 2.14097 A68 2.04195 -0.00007 0.00003 -0.00005 -0.00004 2.04191 A69 2.09482 0.00004 -0.00002 0.00004 0.00002 2.09484 A70 2.08684 -0.00001 0.00006 -0.00009 -0.00004 2.08680 A71 2.10153 -0.00003 -0.00001 0.00005 0.00002 2.10155 A72 2.06958 -0.00000 -0.00002 0.00004 0.00002 2.06960 A73 2.07628 0.00002 -0.00004 0.00006 0.00001 2.07629 A74 2.13732 -0.00001 0.00007 -0.00010 -0.00003 2.13729 A75 2.06195 -0.00000 -0.00006 0.00010 0.00003 2.06198 A76 2.10172 -0.00000 0.00005 -0.00007 -0.00002 2.10170 A77 2.11951 0.00000 0.00002 -0.00003 -0.00001 2.11950 A78 2.08271 0.00001 0.00004 -0.00007 -0.00003 2.08268 A79 2.11901 -0.00001 0.00000 -0.00001 -0.00001 2.11900 A80 2.08146 -0.00000 -0.00004 0.00009 0.00004 2.08150 A81 2.08269 0.00009 0.00004 -0.00007 -0.00003 2.08265 A82 2.05288 -0.00013 0.00001 -0.00002 -0.00001 2.05286 A83 2.14762 0.00003 -0.00004 0.00009 0.00005 2.14767 A84 3.14052 0.00008 0.00026 0.00082 0.00108 3.14160 A85 3.14279 -0.00006 -0.00072 -0.00152 -0.00223 3.14055 D1 0.00212 -0.00001 -0.00058 -0.00031 -0.00089 0.00122 D2 3.11847 -0.00011 0.00009 -0.00059 -0.00053 3.11794 D3 0.00648 -0.00001 0.00017 0.00057 0.00073 0.00721 D4 -3.11296 0.00002 0.00019 0.00030 0.00049 -3.11247 D5 1.27811 0.00000 0.00040 -0.00060 -0.00020 1.27791 D6 -0.82399 -0.00022 0.00101 -0.00133 -0.00032 -0.82431 D7 -2.92380 -0.00006 0.00074 -0.00106 -0.00032 -2.92413 D8 0.00208 -0.00001 0.00010 -0.00002 0.00007 0.00215 D9 3.11362 0.00002 0.00011 0.00052 0.00066 3.11429 D10 -0.00331 0.00004 0.00032 0.00022 0.00054 -0.00277 D11 -3.13328 0.00002 -0.00009 -0.00001 -0.00012 -3.13340 D12 -3.11158 0.00001 0.00023 -0.00038 -0.00012 -3.11170 D13 0.04163 -0.00000 -0.00018 -0.00061 -0.00078 0.04085 D14 -1.56542 0.00002 0.00021 0.00038 0.00059 -1.56483 D15 2.57097 -0.00001 0.00036 0.00027 0.00062 2.57159 D16 0.53213 0.00005 0.00030 0.00038 0.00069 0.53281 D17 1.53956 0.00005 0.00028 0.00104 0.00132 1.54088 D18 -0.60723 0.00002 0.00042 0.00093 0.00135 -0.60588 D19 -2.64607 0.00008 0.00037 0.00104 0.00141 -2.64466 D20 -0.00025 -0.00002 -0.00049 -0.00019 -0.00067 -0.00092 D21 3.13307 0.00002 0.00018 0.00006 0.00024 3.13330 D22 -0.00164 0.00004 0.00068 0.00031 0.00098 -0.00066 D23 -3.13480 0.00000 -0.00000 0.00007 0.00006 -3.13474 D24 0.00290 -0.00005 -0.00057 -0.00031 -0.00088 0.00202 D25 3.13236 -0.00003 -0.00012 -0.00007 -0.00019 3.13217 D26 -0.01016 0.00003 0.00082 -0.00004 0.00080 -0.00936 D27 -3.12630 0.00014 0.00021 0.00025 0.00042 -3.12588 D28 0.01548 -0.00004 -0.00071 0.00050 -0.00022 0.01526 D29 -3.13810 -0.00007 -0.00061 0.00026 -0.00036 -3.13845 D30 0.92541 -0.00017 0.00062 -0.00041 0.00021 0.92562 D31 3.03841 0.00023 0.00017 0.00028 0.00045 3.03886 D32 -1.12963 -0.00001 0.00014 -0.00000 0.00014 -1.12949 D33 3.05484 -0.00018 0.00035 -0.00016 0.00019 3.05503 D34 -1.11534 0.00022 -0.00010 0.00053 0.00043 -1.11491 D35 0.99981 -0.00002 -0.00013 0.00025 0.00012 0.99993 D36 -1.14092 -0.00019 0.00054 -0.00050 0.00004 -1.14088 D37 0.97208 0.00021 0.00009 0.00019 0.00028 0.97236 D38 3.08723 -0.00003 0.00006 -0.00009 -0.00003 3.08720 D39 -1.05766 0.00001 -0.00011 -0.00016 -0.00027 -1.05792 D40 1.07093 -0.00003 -0.00067 0.00054 -0.00011 1.07082 D41 3.13524 0.00007 -0.00069 0.00045 -0.00024 3.13500 D42 3.11705 -0.00008 0.00046 -0.00084 -0.00039 3.11666 D43 -1.03755 -0.00012 -0.00011 -0.00014 -0.00024 -1.03779 D44 1.02676 -0.00003 -0.00013 -0.00023 -0.00036 1.02640 D45 1.00913 -0.00004 0.00041 -0.00047 -0.00007 1.00906 D46 3.13772 -0.00008 -0.00015 0.00022 0.00008 3.13780 D47 -1.08116 0.00001 -0.00017 0.00014 -0.00004 -1.08120 D48 -0.01209 0.00015 -0.00059 0.00020 -0.00038 -0.01248 D49 -3.13913 0.00012 -0.00029 -0.00030 -0.00060 -3.13972 D50 2.07033 -0.00005 -0.00053 0.00013 -0.00039 2.06994 D51 -1.05670 -0.00007 -0.00023 -0.00037 -0.00061 -1.05731 D52 -2.11022 -0.00009 -0.00078 0.00017 -0.00061 -2.11083 D53 1.04593 -0.00011 -0.00048 -0.00033 -0.00082 1.04511 D54 1.00625 0.00031 -0.00071 0.00071 0.00000 1.00625 D55 3.10135 0.00031 -0.00073 0.00076 0.00002 3.10137 D56 -1.09175 0.00029 -0.00069 0.00069 -0.00000 -1.09175 D57 -1.13105 -0.00032 -0.00004 -0.00012 -0.00015 -1.13120 D58 0.96405 -0.00032 -0.00006 -0.00007 -0.00013 0.96392 D59 3.05413 -0.00033 -0.00002 -0.00014 -0.00016 3.05397 D60 3.08617 0.00003 -0.00033 0.00034 0.00001 3.08618 D61 -1.10192 0.00003 -0.00035 0.00039 0.00003 -1.10189 D62 0.98817 0.00001 -0.00031 0.00032 0.00001 0.98817 D63 2.38360 -0.00008 -0.00058 0.00018 -0.00040 2.38320 D64 -0.78577 -0.00020 0.00014 -0.00013 0.00000 -0.78577 D65 -1.75000 0.00003 -0.00070 0.00040 -0.00029 -1.75029 D66 1.36381 -0.00008 0.00003 0.00009 0.00012 1.36393 D67 0.32304 -0.00012 -0.00036 -0.00002 -0.00039 0.32265 D68 -2.84633 -0.00024 0.00036 -0.00034 0.00002 -2.84631 D69 -0.01358 0.00003 0.00026 -0.00072 -0.00046 -0.01404 D70 3.14093 0.00006 0.00016 -0.00046 -0.00031 3.14062 D71 3.10352 -0.00001 0.00023 -0.00043 -0.00020 3.10333 D72 -0.02515 0.00002 0.00012 -0.00017 -0.00005 -0.02519 D73 2.85926 0.00002 0.00014 -0.00002 0.00012 2.85939 D74 -0.28218 -0.00000 0.00006 0.00006 0.00011 -0.28206 D75 -0.29592 -0.00001 0.00025 -0.00029 -0.00003 -0.29595 D76 2.84582 -0.00003 0.00017 -0.00021 -0.00004 2.84578 D77 3.13178 -0.00002 -0.00008 0.00010 0.00002 3.13179 D78 -0.02922 -0.00001 -0.00014 0.00021 0.00007 -0.02915 D79 -0.00997 0.00000 0.00000 0.00003 0.00003 -0.00994 D80 3.11222 0.00001 -0.00005 0.00013 0.00008 3.11230 D81 -3.13497 0.00002 0.00012 -0.00014 -0.00002 -3.13499 D82 -0.00217 0.00001 0.00018 -0.00025 -0.00007 -0.00224 D83 0.00678 -0.00000 0.00003 -0.00007 -0.00004 0.00674 D84 3.13958 -0.00001 0.00009 -0.00017 -0.00009 3.13949 D85 0.00644 -0.00000 -0.00004 0.00002 -0.00003 0.00642 D86 3.13812 0.00001 -0.00003 0.00009 0.00005 3.13817 D87 -3.11599 -0.00001 0.00000 -0.00009 -0.00008 -3.11607 D88 0.01569 -0.00000 0.00001 -0.00002 -0.00001 0.01568 D89 3.13804 0.00001 0.00003 0.00007 0.00010 3.13814 D90 0.00038 0.00000 0.00006 -0.00003 0.00003 0.00041 D91 0.00633 0.00000 0.00003 -0.00000 0.00003 0.00636 D92 -3.13133 -0.00001 0.00006 -0.00010 -0.00004 -3.13138 D93 -3.14118 -0.00001 0.00000 -0.00010 -0.00010 -3.14129 D94 0.00406 -0.00000 -0.00005 0.00000 -0.00004 0.00402 D95 -0.00352 -0.00000 -0.00003 -0.00000 -0.00004 -0.00356 D96 -3.14146 0.00001 -0.00008 0.00010 0.00003 -3.14144 D97 -0.00012 0.00000 -0.00002 0.00005 0.00004 -0.00008 D98 -3.13288 0.00001 -0.00007 0.00016 0.00009 -3.13280 D99 3.13781 -0.00001 0.00002 -0.00005 -0.00002 3.13779 D100 0.00505 0.00000 -0.00003 0.00006 0.00003 0.00507 D101 -3.12775 -0.00001 0.00008 -0.00015 -0.00008 -3.12783 D102 0.01434 -0.00001 -0.00003 -0.00001 -0.00003 0.01430 D103 0.00009 0.00001 -0.00019 0.00032 0.00012 0.00021 D104 -3.14101 0.00002 -0.00030 0.00046 0.00017 -3.14084 D105 -0.01194 0.00002 -0.00037 0.00046 0.00008 -0.01186 D106 3.12840 0.00000 0.00004 0.00003 0.00006 3.12846 D107 -3.13943 0.00000 -0.00011 -0.00003 -0.00013 -3.13956 D108 0.00091 -0.00002 0.00030 -0.00046 -0.00015 0.00076 D109 3.14064 0.00000 0.00007 -0.00008 -0.00002 3.14062 D110 -0.00085 0.00000 -0.00003 0.00001 -0.00003 -0.00087 D111 -0.00146 -0.00000 0.00015 -0.00022 -0.00006 -0.00152 D112 3.14025 -0.00000 0.00005 -0.00013 -0.00007 3.14018 D113 -3.14088 -0.00001 0.00007 -0.00014 -0.00006 -3.14094 D114 0.00080 -0.00000 -0.00005 0.00005 0.00001 0.00081 D115 0.00061 -0.00001 0.00017 -0.00023 -0.00006 0.00055 D116 -3.14090 -0.00000 0.00005 -0.00004 0.00001 -3.14089 D117 0.00038 -0.00000 -0.00007 0.00010 0.00003 0.00041 D118 -3.14057 0.00000 -0.00004 0.00011 0.00006 -3.14051 D119 -3.14130 -0.00000 0.00004 -0.00008 -0.00004 -3.14134 D120 0.00093 -0.00000 0.00007 -0.00008 -0.00001 0.00093 D121 3.13921 -0.00000 0.00023 -0.00017 0.00005 3.13926 D122 -0.00116 0.00001 -0.00017 0.00025 0.00007 -0.00109 D123 -0.00302 -0.00001 0.00020 -0.00018 0.00002 -0.00300 D124 3.13980 0.00001 -0.00020 0.00024 0.00004 3.13984 Item Value Threshold Converged? Maximum Force 0.000766 0.000002 NO RMS Force 0.000126 0.000001 NO Maximum Displacement 0.003707 0.000006 NO RMS Displacement 0.000952 0.000004 NO Predicted change in Energy=-1.582553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980981 7.944070 6.684076 2 9 0 -1.992372 10.827162 2.799876 3 9 0 2.384931 9.354791 -0.042676 4 8 0 1.070458 8.409234 4.472607 5 7 0 1.119178 11.186631 5.104202 6 7 0 2.123963 10.904476 5.961382 7 7 0 2.710620 12.602182 4.585834 8 7 0 -0.496055 7.381296 6.483969 9 7 0 3.790658 4.269094 11.979489 10 6 0 3.051322 11.778662 5.610697 11 6 0 1.486440 12.195952 4.293816 12 6 0 -0.109253 10.423534 5.119574 13 6 0 -0.061150 9.186959 4.179575 14 6 0 -1.364899 8.341999 4.371780 15 6 0 -1.388883 7.122921 3.440219 16 6 0 -1.487006 7.885133 5.800047 17 6 0 -2.193817 7.248995 8.039554 18 6 0 -0.869693 7.022539 7.761684 19 6 0 2.999693 4.736572 11.266128 20 6 0 0.123915 6.440618 8.674437 21 6 0 -0.110778 6.374207 10.056283 22 6 0 0.825769 5.813695 10.909198 23 6 0 2.028507 5.311940 10.389888 24 6 0 2.278494 5.379708 9.012095 25 6 0 1.332102 5.939483 8.167998 26 6 0 0.066371 9.645995 2.731185 27 6 0 1.181112 9.284635 1.972641 28 6 0 1.298412 9.719244 0.661110 29 6 0 0.339128 10.513248 0.051804 30 6 0 -0.777685 10.880895 0.795916 31 6 0 -0.892874 10.446697 2.106775 32 1 0 4.005457 11.826462 6.118614 33 1 0 0.839431 12.600541 3.528077 34 1 0 0.879882 7.961362 5.321674 35 1 0 -2.220145 8.983101 4.141259 36 1 0 -2.744033 7.030200 8.943486 37 1 0 -1.025828 6.779755 10.475237 38 1 0 0.636364 5.769919 11.976273 39 1 0 3.208459 4.991591 8.610511 40 1 0 1.521192 5.984824 7.101350 41 1 0 1.950147 8.664076 2.415254 42 1 0 0.464181 10.833799 -0.976304 43 1 0 -1.560708 11.499741 0.371768 44 1 0 -0.934853 11.081686 4.844486 45 1 0 -0.256094 10.094007 6.149443 46 1 0 -0.511311 6.496105 3.614842 47 1 0 -2.286476 6.525451 3.618983 48 1 0 -1.390653 7.437825 2.393842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.937264 0.000000 3 F 8.719652 5.422985 0.000000 4 O 4.639088 4.245625 4.796842 0.000000 5 N 5.460907 3.888558 5.607863 2.848722 0.000000 6 N 5.945313 5.190888 6.206315 3.090721 1.350541 7 N 7.648199 5.334649 5.663456 4.503750 2.192071 8 N 2.555702 5.261702 7.402153 2.748855 4.358132 9 N 9.348900 12.677420 13.129083 8.994083 10.112304 10 C 7.228065 5.851916 6.187072 4.070886 2.083319 11 C 6.614355 4.025864 5.261621 3.813690 1.345487 12 C 4.103929 3.014971 5.831980 2.422331 1.446235 13 C 4.042612 2.885040 4.882508 1.404016 2.499359 14 C 2.848996 3.006765 5.880000 2.438371 3.846948 15 C 3.705627 3.807314 5.599417 2.961214 5.056971 16 C 1.736934 4.232251 7.161648 2.928721 4.263365 17 C 1.714665 6.348077 9.524797 4.972400 5.924289 18 C 2.543225 6.352566 8.771545 4.062651 5.325173 19 C 8.188511 11.562587 12.230900 7.960046 9.116410 20 C 3.982748 7.630918 9.465340 4.735691 6.021774 21 C 4.698331 8.719211 10.821340 6.059215 7.013937 22 C 6.073014 9.941724 11.615244 6.944523 7.915334 23 C 6.764327 10.207518 11.194199 6.747245 7.954706 24 C 6.297436 9.300899 9.889464 5.589663 7.094786 25 C 4.982276 7.984877 8.954772 4.452420 6.079864 26 C 5.273353 2.374510 3.626959 2.360152 3.018803 27 C 6.427888 3.624184 2.348533 2.651112 3.664437 28 C 7.598722 4.078121 1.344866 4.036781 4.682565 29 C 7.849256 3.617504 2.352925 4.950273 5.156418 30 C 6.939012 2.343973 3.610315 4.800291 4.717298 31 C 5.619165 1.354267 4.068956 3.688236 3.685163 32 H 8.012680 6.927235 6.833503 4.795937 3.125544 33 H 6.799897 3.419687 5.066926 4.302622 2.135783 34 H 4.094227 4.777250 5.743089 0.978685 3.241438 35 H 2.850329 2.291669 6.232991 3.356662 4.115080 36 H 2.448722 7.261258 10.604768 6.036626 6.851308 37 H 4.421669 8.730800 11.352999 6.563626 7.271150 38 H 6.769007 10.802417 12.663488 7.966142 8.763517 39 H 7.123022 9.739919 9.725912 5.776988 7.418748 40 H 4.927710 7.368585 7.946057 3.604333 5.586502 41 H 6.561804 4.513351 2.589892 2.251999 3.779449 42 H 8.882629 4.504912 2.597769 5.994723 6.125852 43 H 7.382764 2.556249 4.510060 5.769848 5.447546 44 H 4.173172 2.315936 6.155282 3.361781 2.073044 45 H 3.511847 3.843407 6.772281 2.722128 2.043949 46 H 4.197150 4.649276 5.471539 2.626370 5.184373 47 H 3.448132 4.388867 6.575329 3.942882 5.960785 48 H 4.603426 3.466199 4.885326 3.364813 5.262969 6 7 8 9 10 6 N 0.000000 7 N 2.262411 0.000000 8 N 4.421583 6.414307 0.000000 9 N 9.111739 11.192541 7.632984 0.000000 10 C 1.321807 1.358163 5.716933 9.874297 0.000000 11 C 2.203434 1.322465 5.648714 11.278921 2.087381 12 C 2.434584 3.603202 3.356547 10.007241 3.473731 13 C 3.301427 4.417183 2.959695 9.993021 4.295639 14 C 4.611430 5.899562 2.477738 10.052142 5.731368 15 C 5.744260 6.938347 3.182502 10.387064 6.789869 16 C 4.709731 6.430002 1.305215 8.894660 5.982628 17 C 6.026987 8.039794 2.306457 7.759951 7.343617 18 C 5.222308 7.350991 1.378718 6.862231 6.528537 19 C 8.182315 10.323648 6.487207 1.163204 9.032032 20 C 5.593469 7.834066 2.463206 5.392948 6.815492 21 C 6.502739 8.756355 3.731499 4.832331 7.679208 22 C 7.216803 9.466845 4.877216 3.510254 8.282997 23 C 7.134231 9.343445 5.090368 2.592206 8.105882 24 C 6.312986 8.481901 4.253927 3.510773 7.287893 25 C 5.490661 7.689198 2.873488 4.833442 6.602387 26 C 4.031332 4.378449 4.419115 11.327511 4.663667 27 C 4.407143 4.491581 5.175681 11.493580 4.790961 28 C 5.493560 5.070417 6.526240 12.807073 5.640240 29 C 6.185613 5.526757 7.202736 13.898639 6.313363 30 C 5.924708 5.430892 6.684345 13.771637 6.216864 31 C 4.916184 4.876169 5.358543 12.552638 5.441349 32 H 2.101142 2.151223 6.336924 9.566076 1.081961 33 H 3.232279 2.149465 6.145026 12.229027 3.147261 34 H 3.258664 5.042844 1.892250 8.150580 4.401189 35 H 5.086827 6.132523 3.320626 10.944837 6.145142 36 H 6.899301 8.932489 3.350507 7.716424 8.200093 37 H 6.878183 9.085525 4.070961 5.636021 8.079355 38 H 8.047083 10.276232 5.834749 3.493144 9.080615 39 H 6.569340 8.623628 4.894516 3.494419 7.422123 40 H 5.085847 7.178578 2.529936 5.647162 6.175104 41 H 4.198170 4.560528 4.917711 10.685408 4.596095 42 H 7.133818 6.253883 8.276322 14.900113 7.139653 43 H 6.721230 6.100653 7.446750 14.685318 6.985341 44 H 3.261168 3.958318 4.071037 10.938470 4.118549 45 H 2.521289 4.187744 2.743774 9.181245 3.750641 46 H 5.646651 6.971933 3.002614 9.666118 6.676916 47 H 6.641888 7.926691 3.485144 10.579261 7.749532 48 H 6.090775 6.949522 4.187200 11.347751 6.994438 11 12 13 14 15 11 C 0.000000 12 C 2.523801 0.000000 13 C 3.385576 1.554037 0.000000 14 C 4.794701 2.543350 1.565459 0.000000 15 C 5.893365 3.918129 2.563158 1.534449 0.000000 16 C 5.449153 2.967276 2.520664 1.504521 2.481811 17 C 7.214376 4.790552 4.816992 3.915907 4.670942 18 C 6.658953 4.373303 4.262623 3.671192 4.353699 19 C 10.322084 8.932369 8.910328 8.920807 9.284348 20 C 7.360039 5.343692 5.270714 4.934032 5.491005 21 C 8.345647 6.384994 6.515345 6.144802 6.779854 22 C 9.215908 7.459533 7.579799 7.343649 7.899646 23 C 9.211164 7.646870 7.612518 7.544143 7.953371 24 C 8.327705 6.803913 6.581971 6.601667 6.894509 25 C 7.360469 5.610446 5.328674 5.239959 5.581772 26 C 3.310693 2.517898 1.524732 2.537812 2.997732 27 C 3.735886 3.586826 2.534425 3.623065 3.664923 28 C 4.400681 4.728155 3.809375 4.770650 4.656812 29 C 4.705580 5.088357 4.354050 5.126424 5.095262 30 C 4.369319 4.398864 3.851232 4.424660 4.635544 31 C 3.674803 3.113127 2.564216 3.127748 3.615465 32 H 3.132389 4.460620 5.221508 6.635785 7.641728 33 H 1.081050 2.858710 3.589991 4.868889 5.914172 34 H 4.399563 2.661113 1.921463 2.467027 3.064335 35 H 4.907591 2.736387 2.168936 1.093433 2.154698 36 H 8.136420 5.751443 5.877442 4.952103 5.668420 37 H 8.593989 6.542199 6.808862 6.309339 7.052734 38 H 10.051699 8.320240 8.541146 8.273388 8.876737 39 H 8.573331 7.259467 6.922763 7.078678 7.239478 40 H 6.816272 5.127176 4.614569 4.619129 4.813282 41 H 4.027178 3.827554 2.726088 3.862805 3.817700 42 H 5.538469 6.136519 5.437935 6.177103 6.058889 43 H 5.015205 5.080020 4.700748 5.099978 5.348035 44 H 2.721670 1.091079 2.189853 2.813232 4.224918 45 H 3.301203 1.091229 2.177411 2.731129 4.177375 46 H 6.077851 4.224994 2.786084 2.169999 1.092485 47 H 6.844331 4.710321 3.514252 2.171602 1.092978 48 H 5.875997 4.240997 2.831235 2.174956 1.092736 16 17 18 19 20 16 C 0.000000 17 C 2.433032 0.000000 18 C 2.230059 1.371787 0.000000 19 C 7.740927 6.610264 5.699028 0.000000 20 C 3.597750 2.535435 1.469356 4.229744 0.000000 21 C 4.721487 3.028448 2.502293 3.717608 1.403207 22 C 5.978562 4.406000 3.773956 2.452252 2.424827 23 C 6.328254 5.206176 4.270032 1.429002 2.800743 24 C 5.547378 4.943848 3.764771 2.452431 2.425233 25 C 4.164147 3.763432 2.487168 3.718368 1.402617 26 C 3.864133 6.247627 5.750187 10.273854 6.752777 27 C 4.870985 7.234736 6.544913 10.505285 7.356641 28 C 6.126271 8.528730 7.898800 11.840093 8.737405 29 C 6.579061 8.993070 8.549183 12.892232 9.538471 30 C 5.875292 8.225960 7.963497 12.714033 9.088456 31 C 4.533747 6.864082 6.610854 11.473943 7.759943 32 H 6.767770 7.941927 7.038781 8.819014 7.113784 33 H 5.727934 7.628438 7.208233 11.242160 8.058637 34 H 2.415949 4.164368 3.145798 7.087270 3.758346 35 H 2.120048 4.266676 4.333013 9.800178 5.701626 36 H 3.491739 1.080603 2.215823 6.606496 2.940258 37 H 4.826173 2.741703 2.728863 4.583114 2.163285 38 H 6.865027 5.069057 4.647583 2.675339 3.408014 39 H 6.190209 5.882725 4.634283 2.675989 3.408545 40 H 3.788644 4.034805 2.688722 4.592328 2.152843 41 H 4.886471 7.127949 6.263422 9.739857 6.888851 42 H 7.643343 10.059894 9.625868 13.909785 10.609082 43 H 6.522042 8.790030 8.667969 13.609732 9.867472 44 H 3.381703 5.146160 4.999096 9.847772 6.109748 45 H 2.552713 3.927007 3.522746 8.092140 4.457270 46 H 2.767039 4.793303 4.195458 8.600307 5.099617 47 H 2.691641 4.480352 4.406398 9.466916 5.601321 48 H 3.436801 5.705681 5.409028 10.261060 6.537140 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411689 1.402861 0.000000 24 C 2.790694 2.428528 1.401927 0.000000 25 C 2.415886 2.790407 2.411553 1.386184 0.000000 26 C 8.024527 9.063283 9.016083 7.908510 6.700690 27 C 8.688200 9.593526 9.346145 8.124445 7.042392 28 C 10.071959 10.977250 10.705443 9.462087 8.404826 29 C 10.836220 11.840845 11.695451 10.507196 9.368987 30 C 10.320339 11.424800 11.442565 10.349342 9.122299 31 C 8.966132 10.094607 10.173995 9.133203 7.874257 32 H 7.885157 8.319464 8.036860 7.274288 6.782575 33 H 9.071251 10.027084 10.080777 9.180729 8.132729 34 H 5.090872 5.986303 5.833144 4.715958 3.520519 35 H 6.800240 8.070175 8.400824 7.546339 6.172252 36 H 2.933032 4.252928 5.274622 5.287212 4.290213 37 H 1.085038 2.133075 3.389798 3.875494 3.404298 38 H 2.147032 1.084638 2.159727 3.411041 3.875017 39 H 3.875463 3.411308 2.158956 1.084776 2.148263 40 H 3.398025 3.874610 3.394794 2.142573 1.084228 41 H 8.238704 9.029728 8.650882 7.376531 6.395268 42 H 11.913710 12.907259 12.732964 11.524190 10.407971 43 H 11.052747 12.209170 12.309918 11.262750 10.003301 44 H 7.071229 8.223883 8.533637 7.759324 6.528941 45 H 5.396427 6.492054 6.787411 6.069887 4.884363 46 H 6.455033 7.447221 7.331724 6.177353 4.943605 47 H 6.796717 7.958637 8.120151 7.158026 5.842175 48 H 7.841068 8.947715 8.952474 7.842178 6.557385 26 27 28 29 30 26 C 0.000000 27 C 1.395929 0.000000 28 C 2.410084 1.386636 0.000000 29 C 2.829418 2.430646 1.386333 0.000000 30 C 2.445951 2.787403 2.382810 1.391452 0.000000 31 C 1.396840 2.381134 2.724127 2.396907 1.385694 32 H 5.634316 5.623781 6.446148 7.209208 7.218287 33 H 3.156263 3.678500 4.090481 4.085531 3.610672 34 H 3.195376 3.613560 4.998618 5.880142 5.635041 35 H 2.766927 4.045042 5.003357 5.061113 4.107752 36 H 7.302975 8.311554 9.600525 10.034915 9.223735 37 H 8.329380 9.134503 10.505227 11.155717 10.515236 38 H 10.040941 10.617091 12.002849 12.836684 12.374247 39 H 8.130355 8.160985 9.444150 10.581740 10.566037 40 H 5.883793 6.108032 7.447967 8.461678 8.307517 41 H 2.147695 1.082781 2.148292 3.405981 3.870092 42 H 3.913388 3.407371 2.149255 1.084158 2.164535 43 H 3.413299 3.871313 3.380600 2.164468 1.084434 44 H 2.744030 3.994271 4.934001 4.991588 4.056593 45 H 3.462540 4.490692 5.716532 6.140948 5.436129 46 H 3.322104 3.651988 4.731623 5.436536 5.219548 47 H 4.007726 4.727335 5.639216 5.959957 5.405187 48 H 2.666971 3.194071 3.929161 4.235034 3.844974 31 32 33 34 35 31 C 0.000000 32 H 6.480143 0.000000 33 H 3.108058 4.163388 0.000000 34 H 4.433411 5.034217 4.973993 0.000000 35 H 2.835998 7.124097 4.777328 3.470950 0.000000 36 H 7.863833 8.748695 8.555500 5.207432 5.210535 37 H 9.137576 8.352440 9.253312 5.620243 6.811785 38 H 11.028046 9.074396 10.866031 7.010378 8.937093 39 H 9.427497 7.318485 9.451960 5.005822 8.085549 40 H 7.119116 6.423557 7.549887 2.735914 5.634661 41 H 3.369817 5.285817 4.238846 3.175934 4.524622 42 H 3.390696 7.991488 4.853003 6.934568 6.067959 43 H 2.136622 8.007196 4.115181 6.555775 4.580109 44 H 2.810701 5.156041 2.681033 3.641071 2.559407 45 H 4.107681 4.600345 3.788726 2.554177 3.020664 46 H 4.245826 7.421778 6.252693 2.644933 3.063067 47 H 4.427761 8.598680 6.832736 3.871281 2.513407 48 H 3.063250 7.889998 5.737020 3.741874 2.475762 36 37 38 39 40 36 H 0.000000 37 H 2.315429 0.000000 38 H 4.713087 2.456778 0.000000 39 H 6.300711 4.960234 4.306950 0.000000 40 H 4.762187 4.301435 4.959231 2.472033 0.000000 41 H 8.205042 8.796046 10.075478 7.311068 5.414969 42 H 11.097849 12.239003 13.908334 11.557226 9.480417 43 H 9.739169 11.164428 13.127167 11.531603 9.230368 44 H 6.040652 7.086624 9.030281 8.272801 6.091272 45 H 4.835642 5.503567 7.310688 6.640379 4.577145 46 H 5.802134 6.885507 8.471011 6.407571 4.067950 47 H 5.367911 6.975824 8.885838 7.580396 5.188207 48 H 6.700420 8.116347 9.935476 8.110664 5.722821 41 42 43 44 45 41 H 0.000000 42 H 4.291672 0.000000 43 H 4.954082 2.522093 0.000000 44 H 4.479870 5.991690 4.535601 0.000000 45 H 4.566878 7.200163 6.087662 1.771760 0.000000 46 H 3.492548 6.391071 6.054349 4.766442 4.408429 47 H 4.896086 6.873473 5.984539 4.907955 4.822891 48 H 3.558806 5.131368 4.540580 4.414877 4.737833 46 47 48 46 H 0.000000 47 H 1.775413 0.000000 48 H 1.775083 1.770846 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292815 0.0726594 0.0656557 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1216442696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000928 0.000077 0.000071 Rot= 1.000000 0.000002 -0.000012 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2102 284. Error on total polarization charges = 0.01062 SCF Done: E(RAPF) = -1794.21025379 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000041313 -0.000014388 0.000004134 2 9 -0.000046583 0.000082387 -0.000046597 3 9 0.000048063 -0.000022098 -0.000026968 4 8 0.000053126 0.000022058 0.000089288 5 7 0.000053688 0.000011981 0.000025386 6 7 -0.000012353 0.000021757 0.000024896 7 7 0.000062433 0.000077624 0.000026137 8 7 -0.000175825 -0.000188700 0.000127614 9 7 0.000013423 -0.000068511 0.000032645 10 6 0.000000397 -0.000021673 -0.000045401 11 6 -0.000020196 0.000042216 -0.000037943 12 6 -0.000037118 0.000069492 0.000052277 13 6 0.000031931 0.000020585 -0.000107861 14 6 -0.000085724 -0.000078602 0.000103252 15 6 -0.000052309 -0.000025267 -0.000011501 16 6 -0.000049249 -0.000042801 0.000036573 17 6 -0.000032058 0.000042366 0.000022923 18 6 -0.000022743 -0.000013710 -0.000078901 19 6 -0.000000969 0.000103655 -0.000052535 20 6 -0.000014926 -0.000001559 -0.000012164 21 6 -0.000012035 0.000007927 0.000033391 22 6 -0.000018544 -0.000005063 0.000035030 23 6 -0.000007033 -0.000041416 -0.000000292 24 6 0.000026471 -0.000020884 -0.000014710 25 6 0.000025938 -0.000010752 -0.000021137 26 6 -0.000036547 0.000089102 -0.000052086 27 6 -0.000004998 0.000000711 0.000005330 28 6 -0.000026329 0.000014508 0.000007909 29 6 -0.000022015 0.000008135 0.000015856 30 6 -0.000010887 0.000020387 0.000009055 31 6 0.000063026 -0.000133432 -0.000036538 32 1 -0.000002329 -0.000006053 -0.000003730 33 1 0.000009451 0.000026837 0.000025447 34 1 0.000334362 0.000056739 -0.000085491 35 1 0.000007141 -0.000075148 0.000035004 36 1 -0.000009035 0.000012397 -0.000001781 37 1 0.000010916 -0.000015537 0.000008666 38 1 -0.000009014 -0.000001189 -0.000002348 39 1 -0.000003235 -0.000003780 -0.000010530 40 1 -0.000005407 -0.000009803 0.000022989 41 1 -0.000006634 0.000001721 -0.000016169 42 1 0.000002339 0.000002031 -0.000006104 43 1 0.000004375 0.000001078 0.000003601 44 1 0.000039402 0.000030675 -0.000017472 45 1 0.000006121 0.000058462 -0.000049669 46 1 -0.000025545 -0.000027497 -0.000029697 47 1 0.000001014 0.000014662 0.000005780 48 1 -0.000002666 -0.000011633 0.000014442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334362 RMS 0.000053156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743781 RMS 0.000117340 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.37D-06 DEPred=-1.58D-06 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-03 DXNew= 1.2846D-01 1.4845D-02 Trust test= 8.68D-01 RLast= 4.95D-03 DXMaxT set to 7.64D-02 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00311 0.00555 0.00681 0.00828 Eigenvalues --- 0.00906 0.01166 0.01228 0.01511 0.01573 Eigenvalues --- 0.01722 0.01791 0.01948 0.02059 0.02066 Eigenvalues --- 0.02111 0.02134 0.02139 0.02162 0.02173 Eigenvalues --- 0.02174 0.02191 0.02203 0.02209 0.02210 Eigenvalues --- 0.02227 0.02230 0.02237 0.02245 0.02255 Eigenvalues --- 0.02260 0.02318 0.02431 0.02478 0.02497 Eigenvalues --- 0.02904 0.04143 0.04404 0.05013 0.05112 Eigenvalues --- 0.05392 0.05558 0.05611 0.05902 0.06192 Eigenvalues --- 0.06922 0.07465 0.08439 0.09586 0.12718 Eigenvalues --- 0.15543 0.15719 0.15843 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16013 0.16029 0.16229 0.16822 Eigenvalues --- 0.18489 0.18860 0.20766 0.21807 0.22025 Eigenvalues --- 0.22281 0.22809 0.22938 0.23408 0.23598 Eigenvalues --- 0.23801 0.23950 0.24573 0.24937 0.24987 Eigenvalues --- 0.25000 0.25005 0.25143 0.25690 0.25785 Eigenvalues --- 0.26010 0.27177 0.29008 0.29254 0.29749 Eigenvalues --- 0.30181 0.31982 0.33306 0.34342 0.34427 Eigenvalues --- 0.34505 0.34559 0.34589 0.34767 0.35325 Eigenvalues --- 0.35402 0.35415 0.35448 0.35484 0.35492 Eigenvalues --- 0.35655 0.35772 0.35822 0.35903 0.36003 Eigenvalues --- 0.37767 0.38783 0.40975 0.41621 0.42344 Eigenvalues --- 0.42826 0.43031 0.45080 0.45394 0.46122 Eigenvalues --- 0.46590 0.46649 0.46869 0.46934 0.47448 Eigenvalues --- 0.47631 0.47992 0.48219 0.49740 0.52077 Eigenvalues --- 0.52291 0.53379 0.54130 0.56104 0.59244 Eigenvalues --- 0.63130 0.63733 1.25952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.82365645D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08074 -0.05931 0.00032 0.10320 -0.05698 RFO-DIIS coefs: 2.77524 -0.89742 -0.66592 -0.49713 -0.78273 Iteration 1 RMS(Cart)= 0.00070830 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28233 0.00007 -0.00015 0.00007 -0.00008 3.28225 R2 3.24025 -0.00005 0.00006 -0.00010 -0.00005 3.24020 R3 2.55919 0.00004 0.00006 -0.00004 0.00002 2.55921 R4 2.54143 0.00006 -0.00007 0.00002 -0.00005 2.54138 R5 2.65321 0.00027 -0.00005 0.00011 0.00005 2.65326 R6 1.84945 -0.00017 0.00006 -0.00000 0.00006 1.84951 R7 2.55215 -0.00001 -0.00004 -0.00003 -0.00007 2.55208 R8 2.54260 0.00010 0.00004 0.00005 0.00008 2.54268 R9 2.73299 0.00015 -0.00014 0.00017 0.00003 2.73302 R10 2.49785 0.00002 0.00002 -0.00001 0.00000 2.49786 R11 2.56656 -0.00000 -0.00005 0.00009 0.00004 2.56659 R12 2.49910 0.00006 -0.00008 0.00003 -0.00005 2.49905 R13 2.46650 0.00001 -0.00000 0.00009 0.00009 2.46659 R14 2.60540 0.00000 -0.00006 0.00002 -0.00004 2.60536 R15 2.19814 0.00006 -0.00004 0.00007 0.00003 2.19817 R16 2.04461 -0.00000 -0.00001 -0.00000 -0.00001 2.04460 R17 2.04289 -0.00001 0.00003 -0.00005 -0.00002 2.04287 R18 2.93670 0.00024 -0.00011 0.00028 0.00018 2.93688 R19 2.06184 -0.00001 0.00005 -0.00011 -0.00006 2.06178 R20 2.06212 -0.00007 0.00007 -0.00010 -0.00003 2.06209 R21 2.95829 0.00068 -0.00018 0.00043 0.00025 2.95854 R22 2.88133 0.00015 0.00001 0.00018 0.00019 2.88152 R23 2.89969 0.00006 0.00002 0.00001 0.00003 2.89972 R24 2.84313 0.00024 -0.00012 0.00010 -0.00002 2.84311 R25 2.06629 -0.00006 0.00007 -0.00013 -0.00006 2.06623 R26 2.06450 -0.00001 -0.00000 0.00001 0.00001 2.06451 R27 2.06543 -0.00001 0.00004 -0.00008 -0.00004 2.06539 R28 2.06497 -0.00002 -0.00002 0.00002 -0.00000 2.06497 R29 2.59230 0.00001 0.00003 0.00001 0.00003 2.59233 R30 2.04204 0.00000 -0.00002 0.00002 0.00000 2.04205 R31 2.77668 0.00004 -0.00002 0.00004 0.00003 2.77671 R32 2.70042 -0.00002 0.00009 -0.00017 -0.00008 2.70034 R33 2.65168 0.00005 -0.00008 0.00017 0.00008 2.65176 R34 2.65056 0.00004 -0.00012 0.00019 0.00007 2.65064 R35 2.61764 0.00001 0.00002 -0.00004 -0.00002 2.61761 R36 2.05043 -0.00001 0.00002 -0.00004 -0.00002 2.05041 R37 2.65102 0.00004 -0.00009 0.00018 0.00009 2.65111 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64926 0.00001 -0.00007 0.00010 0.00004 2.64930 R40 2.61951 -0.00000 0.00003 -0.00005 -0.00002 2.61949 R41 2.04993 0.00000 -0.00001 0.00002 0.00001 2.04994 R42 2.04889 -0.00002 0.00001 -0.00002 -0.00001 2.04888 R43 2.63792 0.00003 -0.00005 0.00006 0.00002 2.63794 R44 2.63964 0.00003 0.00002 -0.00000 0.00002 2.63966 R45 2.62036 0.00001 0.00000 0.00003 0.00004 2.62040 R46 2.04616 -0.00001 -0.00001 0.00002 0.00001 2.04617 R47 2.61979 -0.00001 -0.00003 0.00006 0.00003 2.61982 R48 2.62946 -0.00002 0.00004 -0.00006 -0.00003 2.62944 R49 2.04876 0.00001 -0.00001 0.00003 0.00002 2.04878 R50 2.61858 -0.00000 -0.00003 0.00001 -0.00001 2.61857 R51 2.04928 -0.00000 0.00001 -0.00002 -0.00001 2.04927 A1 1.56452 0.00006 -0.00006 0.00004 -0.00002 1.56450 A2 1.85211 0.00051 0.00025 0.00012 0.00036 1.85247 A3 1.91338 -0.00004 0.00001 0.00003 0.00004 1.91342 A4 2.11176 -0.00000 0.00016 -0.00012 0.00003 2.11179 A5 2.25760 0.00004 -0.00014 0.00010 -0.00005 2.25755 A6 1.78791 0.00002 -0.00004 -0.00002 -0.00007 1.78784 A7 1.78501 -0.00003 -0.00001 -0.00005 -0.00006 1.78495 A8 1.96091 0.00004 0.00000 -0.00013 -0.00012 1.96080 A9 2.01000 0.00003 0.00004 0.00005 0.00008 2.01008 A10 2.12160 -0.00002 -0.00002 -0.00006 -0.00008 2.12152 A11 2.15157 -0.00001 -0.00002 0.00001 -0.00001 2.15156 A12 1.92848 0.00001 0.00002 -0.00000 0.00000 1.92848 A13 2.14600 0.00001 0.00008 -0.00013 -0.00007 2.14594 A14 2.20864 -0.00002 -0.00005 0.00013 0.00007 2.20871 A15 1.96832 0.00018 0.00009 -0.00004 0.00005 1.96837 A16 1.89839 -0.00010 -0.00015 0.00016 0.00001 1.89840 A17 1.85841 -0.00005 0.00005 0.00010 0.00015 1.85856 A18 1.92933 -0.00001 -0.00011 0.00005 -0.00007 1.92927 A19 1.91213 -0.00004 0.00002 -0.00003 -0.00000 1.91212 A20 1.89471 0.00002 0.00010 -0.00024 -0.00014 1.89457 A21 1.91716 -0.00011 -0.00002 0.00008 0.00004 1.91720 A22 1.92477 0.00033 0.00002 0.00003 0.00003 1.92480 A23 1.87299 -0.00012 0.00015 -0.00003 0.00013 1.87312 A24 1.90651 0.00005 -0.00010 0.00012 0.00001 1.90653 A25 1.91518 0.00006 0.00004 -0.00022 -0.00018 1.91500 A26 1.92707 -0.00021 -0.00005 0.00002 -0.00003 1.92703 A27 1.94690 -0.00009 0.00013 -0.00011 -0.00001 1.94689 A28 1.92629 0.00074 -0.00019 0.00012 -0.00008 1.92621 A29 1.88499 -0.00025 -0.00008 0.00020 0.00013 1.88513 A30 1.91114 -0.00040 -0.00013 0.00027 0.00010 1.91124 A31 1.90244 0.00013 0.00017 -0.00017 -0.00001 1.90243 A32 1.89094 -0.00014 0.00018 -0.00032 -0.00014 1.89080 A33 1.92435 0.00007 -0.00008 0.00013 0.00005 1.92440 A34 1.92606 -0.00003 0.00009 -0.00011 -0.00002 1.92603 A35 1.93095 0.00000 0.00003 -0.00005 -0.00003 1.93092 A36 1.89642 -0.00002 -0.00002 0.00003 0.00002 1.89644 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2.07633 A74 2.13729 -0.00001 0.00001 -0.00008 -0.00007 2.13723 A75 2.06198 -0.00001 -0.00000 0.00006 0.00006 2.06204 A76 2.10170 0.00000 -0.00002 -0.00003 -0.00005 2.10165 A77 2.11950 0.00001 0.00002 -0.00003 -0.00001 2.11950 A78 2.08268 0.00002 0.00001 -0.00005 -0.00004 2.08264 A79 2.11900 -0.00001 0.00002 -0.00004 -0.00002 2.11899 A80 2.08150 -0.00001 -0.00003 0.00009 0.00006 2.08156 A81 2.08265 0.00011 0.00001 -0.00001 -0.00001 2.08265 A82 2.05286 -0.00013 0.00004 -0.00008 -0.00005 2.05281 A83 2.14767 0.00002 -0.00004 0.00010 0.00006 2.14773 A84 3.14160 -0.00001 -0.00059 0.00014 -0.00045 3.14115 A85 3.14055 0.00009 -0.00041 0.00254 0.00213 3.14268 D1 0.00122 0.00003 -0.00017 0.00008 -0.00009 0.00114 D2 3.11794 -0.00008 0.00013 -0.00018 -0.00008 3.11786 D3 0.00721 -0.00005 0.00006 -0.00016 -0.00011 0.00710 D4 -3.11247 0.00001 0.00009 0.00015 0.00024 -3.11223 D5 1.27791 0.00000 0.00013 -0.00079 -0.00066 1.27725 D6 -0.82431 -0.00019 0.00028 -0.00101 -0.00073 -0.82504 D7 -2.92413 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-0.00016 0.00006 3.13223 D26 -0.00936 -0.00000 0.00023 0.00002 0.00026 -0.00911 D27 -3.12588 0.00012 -0.00001 0.00029 0.00025 -3.12563 D28 0.01526 -0.00003 -0.00019 -0.00015 -0.00035 0.01491 D29 -3.13845 -0.00006 -0.00008 -0.00020 -0.00029 -3.13874 D30 0.92562 -0.00016 0.00024 -0.00016 0.00009 0.92570 D31 3.03886 0.00020 0.00015 0.00000 0.00016 3.03902 D32 -1.12949 0.00001 0.00005 -0.00004 0.00001 -1.12948 D33 3.05503 -0.00018 0.00004 0.00005 0.00009 3.05512 D34 -1.11491 0.00019 -0.00005 0.00021 0.00016 -1.11475 D35 0.99993 -0.00000 -0.00016 0.00017 0.00001 0.99994 D36 -1.14088 -0.00018 0.00011 -0.00023 -0.00013 -1.14101 D37 0.97236 0.00018 0.00002 -0.00007 -0.00005 0.97231 D38 3.08720 -0.00001 -0.00009 -0.00012 -0.00020 3.08700 D39 -1.05792 0.00003 0.00000 -0.00012 -0.00012 -1.05804 D40 1.07082 -0.00002 -0.00031 0.00023 -0.00005 1.07076 D41 3.13500 0.00008 -0.00022 0.00003 -0.00019 3.13482 D42 3.11666 -0.00007 0.00012 -0.00031 -0.00020 3.11646 D43 -1.03779 -0.00012 -0.00019 0.00004 -0.00014 -1.03792 D44 1.02640 -0.00002 -0.00011 -0.00016 -0.00027 1.02613 D45 1.00906 -0.00004 0.00017 -0.00012 0.00004 1.00910 D46 3.13780 -0.00009 -0.00013 0.00023 0.00011 3.13790 D47 -1.08120 0.00000 -0.00005 0.00003 -0.00003 -1.08123 D48 -0.01248 0.00013 -0.00032 0.00029 -0.00003 -0.01250 D49 -3.13972 0.00012 -0.00011 -0.00006 -0.00017 -3.13990 D50 2.06994 -0.00003 -0.00025 0.00024 -0.00000 2.06993 D51 -1.05731 -0.00005 -0.00003 -0.00011 -0.00015 -1.05746 D52 -2.11083 -0.00007 -0.00038 0.00026 -0.00013 -2.11096 D53 1.04511 -0.00009 -0.00017 -0.00009 -0.00027 1.04484 D54 1.00625 0.00030 -0.00048 0.00037 -0.00011 1.00615 D55 3.10137 0.00030 -0.00047 0.00042 -0.00006 3.10131 D56 -1.09175 0.00029 -0.00035 0.00023 -0.00013 -1.09188 D57 -1.13120 -0.00030 -0.00018 0.00010 -0.00007 -1.13127 D58 0.96392 -0.00030 -0.00018 0.00015 -0.00002 0.96389 D59 3.05397 -0.00032 -0.00005 -0.00004 -0.00009 3.05389 D60 3.08618 0.00002 -0.00039 0.00044 0.00005 3.08623 D61 -1.10189 0.00002 -0.00039 0.00049 0.00009 -1.10179 D62 0.98817 0.00001 -0.00026 0.00030 0.00003 0.98820 D63 2.38320 -0.00007 -0.00040 0.00035 -0.00005 2.38314 D64 -0.78577 -0.00020 -0.00010 0.00006 -0.00004 -0.78581 D65 -1.75029 0.00004 -0.00053 0.00047 -0.00005 -1.75034 D66 1.36393 -0.00009 -0.00023 0.00018 -0.00004 1.36389 D67 0.32265 -0.00011 -0.00032 0.00023 -0.00009 0.32257 D68 -2.84631 -0.00024 -0.00001 -0.00006 -0.00008 -2.84639 D69 -0.01404 0.00006 0.00007 0.00021 0.00028 -0.01376 D70 3.14062 0.00008 -0.00005 0.00026 0.00021 3.14083 D71 3.10333 -0.00000 0.00002 -0.00013 -0.00011 3.10322 D72 -0.02519 0.00002 -0.00010 -0.00008 -0.00018 -0.02537 D73 2.85939 0.00002 0.00007 -0.00013 -0.00006 2.85933 D74 -0.28206 -0.00000 0.00008 -0.00017 -0.00009 -0.28216 D75 -0.29595 -0.00001 0.00020 -0.00019 0.00001 -0.29594 D76 2.84578 -0.00003 0.00020 -0.00023 -0.00002 2.84576 D77 3.13179 -0.00002 0.00002 -0.00005 -0.00003 3.13176 D78 -0.02915 -0.00001 -0.00007 0.00012 0.00005 -0.02910 D79 -0.00994 0.00000 0.00002 -0.00001 0.00000 -0.00994 D80 3.11230 0.00001 -0.00007 0.00016 0.00009 3.11239 D81 -3.13499 0.00002 -0.00000 0.00002 0.00002 -3.13497 D82 -0.00224 0.00001 0.00004 -0.00010 -0.00006 -0.00230 D83 0.00674 0.00000 -0.00001 -0.00001 -0.00002 0.00672 D84 3.13949 -0.00001 0.00004 -0.00013 -0.00009 3.13940 D85 0.00642 0.00000 -0.00002 0.00008 0.00005 0.00647 D86 3.13817 0.00001 -0.00003 0.00009 0.00005 3.13822 D87 -3.11607 -0.00001 0.00005 -0.00009 -0.00004 -3.11611 D88 0.01568 -0.00001 0.00004 -0.00008 -0.00004 0.01565 D89 3.13814 0.00000 0.00002 -0.00011 -0.00009 3.13805 D90 0.00041 -0.00000 0.00003 -0.00012 -0.00009 0.00032 D91 0.00636 -0.00000 0.00003 -0.00012 -0.00009 0.00627 D92 -3.13138 -0.00001 0.00005 -0.00013 -0.00008 -3.13146 D93 -3.14129 -0.00000 -0.00001 0.00008 0.00007 -3.14121 D94 0.00402 0.00000 -0.00005 0.00012 0.00007 0.00409 D95 -0.00356 0.00000 -0.00002 0.00009 0.00007 -0.00349 D96 -3.14144 0.00001 -0.00006 0.00013 0.00007 -3.14137 D97 -0.00008 -0.00000 0.00000 -0.00003 -0.00002 -0.00010 D98 -3.13280 0.00001 -0.00003 0.00009 0.00006 -3.13274 D99 3.13779 -0.00001 0.00004 -0.00006 -0.00002 3.13777 D100 0.00507 0.00001 0.00000 0.00006 0.00006 0.00513 D101 -3.12783 -0.00001 0.00007 -0.00011 -0.00005 -3.12788 D102 0.01430 -0.00000 -0.00007 0.00010 0.00004 0.01434 D103 0.00021 0.00001 -0.00013 0.00022 0.00008 0.00029 D104 -3.14084 0.00001 -0.00027 0.00043 0.00018 -3.14067 D105 -0.01186 0.00003 -0.00020 0.00036 0.00016 -0.01171 D106 3.12846 0.00000 0.00001 0.00001 0.00001 3.12847 D107 -3.13956 0.00001 -0.00002 0.00002 0.00002 -3.13954 D108 0.00076 -0.00001 0.00020 -0.00033 -0.00013 0.00063 D109 3.14062 0.00000 0.00004 -0.00003 0.00001 3.14063 D110 -0.00087 0.00000 0.00001 -0.00002 -0.00001 -0.00088 D111 -0.00152 -0.00000 0.00015 -0.00024 -0.00008 -0.00160 D112 3.14018 -0.00000 0.00012 -0.00023 -0.00010 3.14007 D113 -3.14094 -0.00000 0.00003 -0.00008 -0.00004 -3.14098 D114 0.00081 -0.00000 -0.00002 -0.00002 -0.00002 0.00078 D115 0.00055 -0.00000 0.00006 -0.00008 -0.00002 0.00053 D116 -3.14089 -0.00000 0.00001 -0.00002 -0.00000 -3.14089 D117 0.00041 -0.00000 -0.00001 -0.00002 -0.00003 0.00038 D118 -3.14051 -0.00000 0.00000 -0.00001 -0.00001 -3.14052 D119 -3.14134 -0.00000 0.00003 -0.00008 -0.00004 -3.14139 D120 0.00093 -0.00000 0.00004 -0.00007 -0.00003 0.00090 D121 3.13926 -0.00001 0.00008 -0.00012 -0.00004 3.13921 D122 -0.00109 0.00001 -0.00013 0.00023 0.00010 -0.00098 D123 -0.00300 -0.00001 0.00007 -0.00013 -0.00006 -0.00305 D124 3.13984 0.00001 -0.00013 0.00022 0.00009 3.13993 Item Value Threshold Converged? Maximum Force 0.000744 0.000002 NO RMS Force 0.000117 0.000001 NO Maximum Displacement 0.004619 0.000006 NO RMS Displacement 0.000708 0.000004 NO Predicted change in Energy=-9.116379D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980873 7.944557 6.684438 2 9 0 -1.992324 10.826764 2.799450 3 9 0 2.385288 9.354344 -0.042594 4 8 0 1.070620 8.409203 4.473000 5 7 0 1.119199 11.187031 5.103857 6 7 0 2.124350 10.904620 5.960465 7 7 0 2.709673 12.603981 4.586266 8 7 0 -0.495925 7.381629 6.484156 9 7 0 3.789428 4.266649 11.979227 10 6 0 3.051130 11.779591 5.610203 11 6 0 1.485601 12.197431 4.294356 12 6 0 -0.109170 10.423809 5.119381 13 6 0 -0.060976 9.186889 4.179686 14 6 0 -1.364888 8.341950 4.371945 15 6 0 -1.388886 7.122756 3.440507 16 6 0 -1.487023 7.885389 5.800296 17 6 0 -2.193629 7.249575 8.039885 18 6 0 -0.869571 7.022849 7.761836 19 6 0 2.999629 4.735973 11.265760 20 6 0 0.124012 6.440668 8.674472 21 6 0 -0.110606 6.374261 10.056375 22 6 0 0.825874 5.813480 10.909167 23 6 0 2.028487 5.311509 10.389649 24 6 0 2.278405 5.379217 9.011820 25 6 0 1.332056 5.939251 8.167862 26 6 0 0.066568 9.645811 2.731155 27 6 0 1.181375 9.284434 1.972696 28 6 0 1.298735 9.718822 0.661076 29 6 0 0.339365 10.512635 0.051628 30 6 0 -0.777532 10.880287 0.795586 31 6 0 -0.892744 10.446244 2.106486 32 1 0 4.005434 11.827314 6.117798 33 1 0 0.838056 12.602352 3.529261 34 1 0 0.880545 7.961867 5.322500 35 1 0 -2.220158 8.982963 4.141420 36 1 0 -2.743878 7.030750 8.943793 37 1 0 -1.025539 6.779933 10.475437 38 1 0 0.636516 5.769669 11.976250 39 1 0 3.208224 4.990881 8.610092 40 1 0 1.521053 5.984500 7.101200 41 1 0 1.950384 8.663943 2.415457 42 1 0 0.464453 10.833021 -0.976538 43 1 0 -1.560568 11.498991 0.371266 44 1 0 -0.934801 11.081769 4.844042 45 1 0 -0.256226 10.094587 6.149299 46 1 0 -0.511309 6.495937 3.615130 47 1 0 -2.286474 6.525344 3.619351 48 1 0 -1.390720 7.437581 2.394108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.937356 0.000000 3 F 8.719871 5.422981 0.000000 4 O 4.639068 4.245821 4.797107 0.000000 5 N 5.460995 3.888658 5.607823 2.848977 0.000000 6 N 5.945537 5.190865 6.205495 3.090309 1.350504 7 N 7.648194 5.334789 5.664954 4.505051 2.192089 8 N 2.555771 5.261675 7.402126 2.748585 4.358317 9 N 9.348731 12.678015 13.129373 8.994227 10.113976 10 C 7.228176 5.851892 6.187025 4.071261 2.083236 11 C 6.614289 4.026094 5.263242 3.815075 1.345530 12 C 4.103995 3.015082 5.831986 2.422468 1.446250 13 C 4.042644 2.885194 4.882612 1.404044 2.499494 14 C 2.849027 3.006779 5.880214 2.438531 3.847189 15 C 3.705789 3.807199 5.599675 2.961445 5.057228 16 C 1.736893 4.232268 7.161843 2.928760 4.263597 17 C 1.714640 6.348147 9.524863 4.972196 5.924411 18 C 2.543212 6.352607 8.771494 4.062359 5.325454 19 C 8.188402 11.562688 12.230521 7.959604 9.117084 20 C 3.982741 7.631029 9.465206 4.735353 6.022262 21 C 4.698321 8.719439 10.821255 6.058908 7.014457 22 C 6.072985 9.941970 11.615101 6.944201 7.915978 23 C 6.764260 10.207648 11.193906 6.746848 7.955385 24 C 6.297434 9.300991 9.889159 5.589315 7.095536 25 C 4.982284 7.984931 8.954538 4.452080 6.080512 26 C 5.273481 2.374521 3.626997 2.360369 3.018792 27 C 6.428070 3.624178 2.348551 2.651379 3.664411 28 C 7.598944 4.078143 1.344840 4.037066 4.682539 29 C 7.849406 3.617454 2.352938 4.950524 5.156352 30 C 6.939150 2.343940 3.610330 4.800552 4.717296 31 C 5.619285 1.354278 4.068942 3.688458 3.685229 32 H 8.012825 6.927166 6.833072 4.796038 3.125442 33 H 6.799589 3.419997 5.069678 4.304327 2.135774 34 H 4.094596 4.777739 5.743473 0.978718 3.241364 35 H 2.850249 2.291810 6.233300 3.356839 4.115277 36 H 2.448651 7.261371 10.604838 6.036433 6.851507 37 H 4.421691 8.731110 11.352987 6.563357 7.271608 38 H 6.768967 10.802716 12.663362 7.965824 8.764165 39 H 7.123010 9.739959 9.725534 5.776661 7.419567 40 H 4.927763 7.368609 7.945851 3.604096 5.587234 41 H 6.561936 4.513335 2.589945 2.252189 3.779462 42 H 8.882795 4.504872 2.597757 5.994980 6.125783 43 H 7.382914 2.556244 4.510052 5.770110 5.447559 44 H 4.173197 2.315974 6.155177 3.361844 2.073042 45 H 3.511794 3.843385 6.772378 2.722319 2.044059 46 H 4.197368 4.649172 5.471719 2.626600 5.184711 47 H 3.448349 4.388734 6.575595 3.943060 5.961015 48 H 4.603536 3.465947 4.885667 3.365121 5.263156 6 7 8 9 10 6 N 0.000000 7 N 2.262488 0.000000 8 N 4.421714 6.414889 0.000000 9 N 9.113761 11.195215 7.633030 0.000000 10 C 1.321809 1.358182 5.717295 9.876935 0.000000 11 C 2.203470 1.322439 5.649214 11.281053 2.087325 12 C 2.434587 3.603226 3.356643 10.008355 3.473694 13 C 3.301124 4.417954 2.959515 9.993359 4.295775 14 C 4.611448 5.900244 2.477650 10.052153 5.731655 15 C 5.744172 6.939363 3.182483 10.386627 6.790245 16 C 4.709928 6.430492 1.305264 8.894684 5.982957 17 C 6.027295 8.039870 2.306498 7.759718 7.343834 18 C 5.222705 7.351480 1.378695 6.862164 6.529013 19 C 8.183183 10.324983 6.487074 1.163220 9.033301 20 C 5.594109 7.834889 2.463171 5.392869 6.816294 21 C 6.503511 8.757024 3.731489 4.832148 7.680014 22 C 7.217714 9.467770 4.877188 3.510038 8.284037 23 C 7.135107 9.344700 5.090278 2.592181 8.107095 24 C 6.313840 8.483439 4.253897 3.510912 7.289231 25 C 5.491377 7.690532 2.873470 4.833506 6.603514 26 C 4.030820 4.379293 4.419042 11.327925 4.663641 27 C 4.406417 4.492865 5.175642 11.493945 4.790955 28 C 5.492839 5.071686 6.526219 12.807431 5.640170 29 C 6.184996 5.527660 7.202661 13.899025 6.313208 30 C 5.924314 5.431480 6.684291 13.772116 6.216747 31 C 4.915905 4.876735 5.358481 12.553133 5.441323 32 H 2.101094 2.151232 6.337236 9.569047 1.081955 33 H 3.232275 2.149468 6.145475 12.230964 3.147214 34 H 3.257890 5.043508 1.892297 8.150353 4.401049 35 H 5.086889 6.132935 3.320492 10.944860 6.145318 36 H 6.899765 8.932534 3.350555 7.716100 8.200392 37 H 6.878940 9.085905 4.070977 5.635769 8.079995 38 H 8.048046 10.277046 5.834718 3.492840 9.081635 39 H 6.570207 8.625487 4.894487 3.494765 7.423651 40 H 5.086534 7.180197 2.530003 5.647272 6.176349 41 H 4.197378 4.562108 4.917628 10.685690 4.596227 42 H 7.133189 6.254765 8.276254 14.900488 7.139471 43 H 6.720941 6.100999 7.446715 14.685843 6.985196 44 H 3.261317 3.958000 4.071071 10.939610 4.118447 45 H 2.521697 4.187683 2.744034 9.182605 3.750796 46 H 5.646573 6.973236 3.002665 9.665619 6.677446 47 H 6.641856 7.927562 3.485169 10.578555 7.749879 48 H 6.090565 6.950573 4.187157 11.347390 6.994737 11 12 13 14 15 11 C 0.000000 12 C 2.523826 0.000000 13 C 3.386504 1.554130 0.000000 14 C 4.795418 2.543545 1.565590 0.000000 15 C 5.894409 3.918321 2.563274 1.534467 0.000000 16 C 5.449592 2.967440 2.520693 1.504511 2.481904 17 C 7.214361 4.790624 4.816901 3.915850 4.670972 18 C 6.659321 4.373478 4.262475 3.671066 4.353568 19 C 10.323087 8.932754 8.910130 8.920581 9.283878 20 C 7.360683 5.344012 5.270584 4.933906 5.490765 21 C 8.346140 6.385355 6.515276 6.144735 6.779673 22 C 9.216604 7.459964 7.579730 7.343560 7.899383 23 C 9.212125 7.647282 7.612363 7.543960 7.952964 24 C 8.328928 6.804374 6.581838 6.601500 6.894090 25 C 7.361551 5.610849 5.328530 5.239795 5.581406 26 C 3.311800 2.517893 1.524833 2.537973 2.997887 27 C 3.737407 3.586824 2.534512 3.623275 3.665181 28 C 4.402175 4.728180 3.809512 4.770871 4.657048 29 C 4.706711 5.088339 4.354163 5.126547 5.095353 30 C 4.370130 4.398896 3.851387 4.424758 4.635558 31 C 3.675590 3.113202 2.564365 3.127822 3.615430 32 H 3.132329 4.460564 5.221476 6.635971 7.641952 33 H 1.081040 2.858630 3.591197 4.869712 5.915498 34 H 4.400361 2.661194 1.921761 2.467790 3.065342 35 H 4.908039 2.736552 2.169128 1.093401 2.154684 36 H 8.136360 5.751579 5.877382 4.952035 5.668388 37 H 8.594235 6.542546 6.808840 6.309332 7.052644 38 H 10.052292 8.320681 8.541095 8.273313 8.876487 39 H 8.574810 7.259951 6.922619 7.078482 7.238987 40 H 6.817635 5.127641 4.614473 4.618989 4.812904 41 H 4.028873 3.827544 2.726086 3.862971 3.817945 42 H 5.539555 6.136507 5.438057 6.177231 6.058977 43 H 5.015736 5.080076 4.700921 5.100062 5.348004 44 H 2.721250 1.091050 2.189865 2.813264 4.224913 45 H 3.301020 1.091213 2.177479 2.731273 4.177589 46 H 6.079147 4.225241 2.786171 2.170053 1.092491 47 H 6.845200 4.710497 3.514348 2.171585 1.092956 48 H 5.877103 4.241113 2.831358 2.174946 1.092734 16 17 18 19 20 16 C 0.000000 17 C 2.432964 0.000000 18 C 2.229991 1.371804 0.000000 19 C 7.740812 6.610173 5.698947 0.000000 20 C 3.597713 2.535446 1.469369 4.229650 0.000000 21 C 4.721466 3.028430 2.502320 3.717548 1.403251 22 C 5.978533 4.405966 3.773964 2.452222 2.424838 23 C 6.328177 5.206126 4.269992 1.428961 2.800689 24 C 5.547362 4.943883 3.764802 2.452382 2.425261 25 C 4.164135 3.763479 2.487207 3.718287 1.402656 26 C 3.864240 6.247643 5.750133 10.273696 6.752722 27 C 4.871159 7.234783 6.544866 10.505027 7.356549 28 C 6.126459 8.528811 7.898772 11.839812 8.737321 29 C 6.579156 8.993101 8.549119 12.891997 9.538382 30 C 5.875365 8.226012 7.963475 12.713933 9.088446 31 C 4.533804 6.864125 6.610835 11.473886 7.759952 32 H 6.768062 7.942197 7.039277 8.820447 7.114631 33 H 5.728292 7.628176 7.208435 11.243031 8.059119 34 H 2.416508 4.164383 3.145634 7.086554 3.757938 35 H 2.119912 4.266541 4.332845 9.799966 5.701487 36 H 3.491656 1.080605 2.215877 6.606467 2.940327 37 H 4.826173 2.741698 2.728913 4.583052 2.163341 38 H 6.864990 5.069004 4.647585 2.675375 3.408026 39 H 6.190192 5.882759 4.634312 2.676017 3.408577 40 H 3.788700 4.034899 2.688808 4.592229 2.152905 41 H 4.886619 7.127936 6.263313 9.739493 6.888675 42 H 7.643446 10.059939 9.625809 13.909528 10.608989 43 H 6.522109 8.790110 8.667978 13.609696 9.867506 44 H 3.381748 5.146239 4.999261 9.848215 6.110082 45 H 2.552884 3.927077 3.523072 8.092806 4.457824 46 H 2.767227 4.793394 4.195373 8.599785 5.099375 47 H 2.691722 4.480430 4.406280 9.466378 5.601059 48 H 3.436848 5.705682 5.408891 10.260608 6.536912 21 22 23 24 25 21 C 0.000000 22 C 1.385180 0.000000 23 C 2.411687 1.402909 0.000000 24 C 2.790803 2.428654 1.401947 0.000000 25 C 2.415986 2.790483 2.411517 1.386175 0.000000 26 C 8.024542 9.063287 9.015976 7.908400 6.700583 27 C 8.688163 9.593457 9.345952 8.124251 7.042231 28 C 10.071940 10.977188 10.705236 9.461862 8.404647 29 C 10.836216 11.840815 11.695278 10.506992 9.368806 30 C 10.320431 11.424884 11.442512 10.349253 9.122207 31 C 8.966243 10.094718 10.173980 9.133158 7.874198 32 H 7.886062 8.320638 8.038206 7.275710 6.783730 33 H 9.071511 10.027560 10.081590 9.181870 8.133730 34 H 5.090427 5.985767 5.832509 4.715418 3.520074 35 H 6.800164 8.070089 8.400651 7.546181 6.172085 36 H 2.933076 4.252948 5.274633 5.287297 4.290300 37 H 1.085028 2.133045 3.389795 3.875594 3.404395 38 H 2.147008 1.084639 2.159815 3.411173 3.875094 39 H 3.875579 3.411453 2.159028 1.084783 2.148251 40 H 3.398130 3.874679 3.394746 2.142526 1.084221 41 H 8.238565 9.029550 8.650586 7.376247 6.395032 42 H 11.913706 12.907223 12.732773 11.523961 10.407774 43 H 11.052900 12.209320 12.309925 11.262705 10.003244 44 H 7.071658 8.224390 8.534093 7.759779 6.529312 45 H 5.396968 6.492700 6.788101 6.070674 4.885084 46 H 6.454844 7.446931 7.331271 6.176878 4.943203 47 H 6.796507 7.958322 8.119681 7.157545 5.841765 48 H 7.840898 8.947471 8.952086 7.841776 6.557037 26 27 28 29 30 26 C 0.000000 27 C 1.395940 0.000000 28 C 2.410144 1.386656 0.000000 29 C 2.829429 2.430630 1.386347 0.000000 30 C 2.445990 2.787410 2.382851 1.391438 0.000000 31 C 1.396848 2.381107 2.724139 2.396861 1.385687 32 H 5.634090 5.623470 6.445756 7.208804 7.218003 33 H 3.158054 3.680943 4.093099 4.087730 3.612286 34 H 3.195824 3.613982 4.999065 5.880594 5.635544 35 H 2.767188 4.045327 5.003687 5.061368 4.107994 36 H 7.303014 8.311611 9.600617 10.034964 9.223813 37 H 8.329457 9.134527 10.505284 11.155797 10.515414 38 H 10.040971 10.617040 12.002812 12.836691 12.374377 39 H 8.130207 8.160744 9.443857 10.581466 10.565882 40 H 5.883707 6.107904 7.447804 8.461492 8.307406 41 H 2.147671 1.082784 2.148318 3.405985 3.870103 42 H 3.913409 3.407357 2.149243 1.084167 2.164528 43 H 3.413346 3.871317 3.380622 2.164443 1.084429 44 H 2.743904 3.994151 4.933914 4.991457 4.056516 45 H 3.462557 4.490775 5.716616 6.140935 5.436114 46 H 3.322206 3.652188 4.731773 5.436548 5.219505 47 H 4.007869 4.727581 5.639452 5.960048 5.405191 48 H 2.667127 3.194389 3.929456 4.235134 3.844931 31 32 33 34 35 31 C 0.000000 32 H 6.479979 0.000000 33 H 3.109463 4.163351 0.000000 34 H 4.433895 5.033797 4.975100 0.000000 35 H 2.836225 7.124212 4.777801 3.471591 0.000000 36 H 7.863908 8.749085 8.555125 5.207416 5.210394 37 H 9.137768 8.353189 9.253265 5.619865 6.811771 38 H 11.028201 9.075580 10.866362 7.009827 8.937025 39 H 9.427397 7.320102 9.453414 5.005308 8.085362 40 H 7.119041 6.424773 7.551238 2.735691 5.634513 41 H 3.369783 5.285591 4.241332 3.176219 4.524836 42 H 3.390666 7.991042 4.855134 6.935023 6.068224 43 H 2.136646 8.006923 4.116277 6.556295 4.580340 44 H 2.810671 5.155988 2.680269 3.641180 2.559454 45 H 4.107695 4.600553 3.788264 2.554278 3.020648 46 H 4.245753 7.422122 6.254315 2.646001 3.063077 47 H 4.427719 8.598909 6.833801 3.872251 2.513334 48 H 3.063128 7.890127 5.738543 3.742860 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.315498 0.000000 38 H 4.713086 2.456726 0.000000 39 H 6.300789 4.960340 4.307112 0.000000 40 H 4.762292 4.301549 4.959302 2.471959 0.000000 41 H 8.205033 8.795958 10.075308 7.310749 5.414787 42 H 11.097910 12.239090 13.908338 11.556918 9.480211 43 H 9.739282 11.164678 13.127375 11.531485 9.230277 44 H 6.040817 7.087075 9.030827 8.273253 6.091645 45 H 4.835773 5.504020 7.311310 6.641214 4.577952 46 H 5.802158 6.885412 8.470732 6.407009 4.067523 47 H 5.367898 6.975721 8.885532 7.579828 5.187779 48 H 6.700367 8.116264 9.935244 8.110184 5.722463 41 42 43 44 45 41 H 0.000000 42 H 4.291680 0.000000 43 H 4.954089 2.522063 0.000000 44 H 4.479754 5.991572 4.535569 0.000000 45 H 4.566995 7.200154 6.087638 1.771635 0.000000 46 H 3.492763 6.391074 6.054267 4.766490 4.408782 47 H 4.896318 6.873564 5.984494 4.907943 4.823074 48 H 3.559128 5.131465 4.540461 4.414764 4.737955 46 47 48 46 H 0.000000 47 H 1.775414 0.000000 48 H 1.775092 1.770811 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292607 0.0726522 0.0656558 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.0526368185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000465 0.000090 -0.000165 Rot= 1.000000 -0.000004 -0.000000 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2651 426. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3514 3436. Error on total polarization charges = 0.01062 SCF Done: E(RAPF) = -1794.21025460 A.U. after 7 cycles NFock= 7 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 -0.000039251 -0.000011244 -0.000004721 2 9 -0.000044930 0.000077698 -0.000044425 3 9 0.000060003 -0.000025566 -0.000034694 4 8 0.000054517 0.000044115 0.000055258 5 7 -0.000009424 0.000044083 0.000014849 6 7 0.000010961 0.000037179 0.000002683 7 7 0.000070600 0.000053360 0.000049234 8 7 -0.000247477 -0.000201616 0.000126719 9 7 0.000035729 0.000013830 0.000007033 10 6 0.000034975 -0.000013376 -0.000026027 11 6 -0.000047917 -0.000008817 -0.000033552 12 6 -0.000029077 0.000015570 0.000026273 13 6 -0.000000163 0.000042609 -0.000094413 14 6 -0.000038302 -0.000059726 0.000115769 15 6 -0.000039411 -0.000008749 -0.000002868 16 6 0.000030714 -0.000054535 0.000013587 17 6 -0.000028203 0.000015584 0.000025087 18 6 -0.000010839 -0.000001044 -0.000037646 19 6 -0.000046619 -0.000055019 -0.000000529 20 6 -0.000007941 -0.000001126 0.000003362 21 6 0.000001173 -0.000006404 -0.000008620 22 6 0.000017117 -0.000008582 0.000010215 23 6 0.000010760 0.000024572 -0.000008798 24 6 0.000007633 -0.000005360 0.000010113 25 6 -0.000009026 -0.000007430 -0.000010855 26 6 -0.000019113 0.000046853 -0.000035693 27 6 -0.000001483 -0.000005295 0.000006278 28 6 -0.000061358 0.000022658 0.000038579 29 6 0.000000799 0.000002386 -0.000007560 30 6 0.000000203 0.000009653 0.000010531 31 6 0.000052500 -0.000119104 -0.000002882 32 1 0.000003655 -0.000000203 -0.000002777 33 1 0.000005677 0.000033583 0.000019183 34 1 0.000281897 0.000083419 -0.000134097 35 1 0.000003219 -0.000051647 0.000012327 36 1 -0.000000518 0.000014244 0.000002198 37 1 0.000004177 -0.000009977 0.000005783 38 1 0.000001313 -0.000001475 -0.000002668 39 1 -0.000005026 -0.000000566 -0.000000585 40 1 -0.000012178 -0.000003888 0.000017239 41 1 -0.000002248 0.000005335 -0.000016712 42 1 0.000000516 0.000002092 -0.000000856 43 1 0.000000534 0.000001350 0.000007031 44 1 0.000032217 0.000048046 -0.000029795 45 1 0.000018310 0.000051188 -0.000034439 46 1 -0.000028062 -0.000022006 -0.000026391 47 1 -0.000009949 0.000004400 0.000009252 48 1 -0.000000684 -0.000011049 0.000013019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281897 RMS 0.000049927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000755858 RMS 0.000114499 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= -8.06D-07 DEPred=-9.12D-07 R= 8.84D-01 Trust test= 8.84D-01 RLast= 4.78D-03 DXMaxT set to 7.64D-02 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00311 0.00427 0.00645 0.00808 Eigenvalues --- 0.00842 0.01163 0.01260 0.01507 0.01578 Eigenvalues --- 0.01791 0.01795 0.02009 0.02063 0.02068 Eigenvalues --- 0.02123 0.02135 0.02142 0.02168 0.02173 Eigenvalues --- 0.02174 0.02199 0.02202 0.02204 0.02210 Eigenvalues --- 0.02228 0.02235 0.02244 0.02252 0.02260 Eigenvalues --- 0.02263 0.02345 0.02473 0.02492 0.02860 Eigenvalues --- 0.03055 0.04137 0.04506 0.05009 0.05378 Eigenvalues --- 0.05546 0.05605 0.05673 0.05901 0.06164 Eigenvalues --- 0.06916 0.07482 0.08558 0.09602 0.12717 Eigenvalues --- 0.15412 0.15729 0.15886 0.15993 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16011 0.16030 0.16270 0.17245 Eigenvalues --- 0.18647 0.19152 0.20790 0.21808 0.22030 Eigenvalues --- 0.22367 0.22880 0.23247 0.23393 0.23607 Eigenvalues --- 0.23886 0.24122 0.24589 0.24948 0.24985 Eigenvalues --- 0.24992 0.25007 0.25139 0.25655 0.25845 Eigenvalues --- 0.26982 0.27781 0.29013 0.29467 0.30184 Eigenvalues --- 0.30712 0.32026 0.33314 0.34397 0.34454 Eigenvalues --- 0.34523 0.34587 0.34626 0.34770 0.35325 Eigenvalues --- 0.35414 0.35439 0.35452 0.35482 0.35491 Eigenvalues --- 0.35656 0.35777 0.35846 0.35916 0.36014 Eigenvalues --- 0.38516 0.38723 0.40902 0.41613 0.42335 Eigenvalues --- 0.42873 0.43007 0.45378 0.45727 0.46176 Eigenvalues --- 0.46626 0.46756 0.46894 0.47332 0.47579 Eigenvalues --- 0.47628 0.47992 0.48976 0.50698 0.52056 Eigenvalues --- 0.52691 0.53748 0.54293 0.56556 0.59334 Eigenvalues --- 0.63090 0.63583 1.25786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.79076393D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.03274 2.34558 0.72749 -0.77815 -0.72139 RFO-DIIS coefs: -0.46628 0.19628 0.02323 -0.15038 -0.20912 Iteration 1 RMS(Cart)= 0.02461842 RMS(Int)= 0.00005757 Iteration 2 RMS(Cart)= 0.00014835 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28225 0.00007 -0.00127 0.00081 -0.00046 3.28179 R2 3.24020 -0.00003 0.00038 -0.00048 -0.00010 3.24010 R3 2.55921 0.00004 0.00041 -0.00034 0.00008 2.55929 R4 2.54138 0.00007 -0.00068 0.00097 0.00030 2.54167 R5 2.65326 0.00018 -0.00135 0.00203 0.00068 2.65394 R6 1.84951 -0.00021 0.00087 -0.00093 -0.00006 1.84945 R7 2.55208 0.00003 -0.00019 0.00027 0.00007 2.55216 R8 2.54268 0.00006 0.00025 -0.00036 -0.00011 2.54257 R9 2.73302 0.00013 -0.00100 0.00114 0.00014 2.73315 R10 2.49786 0.00002 0.00018 -0.00004 0.00013 2.49799 R11 2.56659 -0.00002 -0.00030 0.00011 -0.00020 2.56640 R12 2.49905 0.00009 -0.00045 0.00080 0.00035 2.49940 R13 2.46659 -0.00001 0.00050 -0.00045 0.00005 2.46664 R14 2.60536 0.00003 -0.00010 -0.00015 -0.00025 2.60510 R15 2.19817 0.00002 -0.00026 0.00019 -0.00007 2.19810 R16 2.04460 0.00000 0.00002 0.00004 0.00006 2.04466 R17 2.04287 -0.00000 0.00012 -0.00002 0.00009 2.04296 R18 2.93688 0.00019 -0.00038 0.00044 0.00006 2.93694 R19 2.06178 0.00001 0.00025 -0.00010 0.00015 2.06193 R20 2.06209 -0.00005 0.00021 0.00002 0.00022 2.06232 R21 2.95854 0.00061 -0.00030 0.00110 0.00080 2.95933 R22 2.88152 0.00008 -0.00019 0.00078 0.00059 2.88210 R23 2.89972 0.00004 -0.00006 0.00033 0.00027 2.89999 R24 2.84311 0.00026 0.00067 -0.00086 -0.00019 2.84292 R25 2.06623 -0.00004 0.00024 -0.00013 0.00011 2.06634 R26 2.06451 -0.00001 -0.00001 0.00002 0.00001 2.06452 R27 2.06539 0.00001 0.00005 0.00009 0.00013 2.06552 R28 2.06497 -0.00002 0.00012 -0.00031 -0.00019 2.06478 R29 2.59233 -0.00001 -0.00017 0.00034 0.00017 2.59250 R30 2.04205 -0.00000 -0.00003 -0.00000 -0.00003 2.04202 R31 2.77671 0.00004 -0.00013 0.00011 -0.00002 2.77669 R32 2.70034 0.00001 0.00033 -0.00006 0.00028 2.70062 R33 2.65176 0.00002 -0.00023 0.00003 -0.00020 2.65156 R34 2.65064 -0.00001 -0.00029 -0.00013 -0.00042 2.65022 R35 2.61761 0.00003 -0.00021 0.00039 0.00018 2.61779 R36 2.05041 -0.00000 0.00012 -0.00010 0.00002 2.05043 R37 2.65111 -0.00001 -0.00014 -0.00016 -0.00030 2.65081 R38 2.04967 -0.00000 0.00008 -0.00011 -0.00003 2.04964 R39 2.64930 -0.00001 -0.00022 0.00002 -0.00020 2.64910 R40 2.61949 0.00001 -0.00006 0.00024 0.00018 2.61967 R41 2.04994 -0.00000 0.00008 -0.00015 -0.00007 2.04987 R42 2.04888 -0.00002 0.00006 -0.00007 -0.00002 2.04886 R43 2.63794 0.00002 -0.00034 0.00032 -0.00002 2.63792 R44 2.63966 0.00002 0.00018 -0.00006 0.00012 2.63978 R45 2.62040 -0.00001 0.00021 -0.00027 -0.00006 2.62034 R46 2.04617 -0.00001 0.00001 -0.00012 -0.00011 2.04605 R47 2.61982 -0.00002 -0.00009 -0.00016 -0.00025 2.61956 R48 2.62944 -0.00001 0.00021 -0.00011 0.00010 2.62954 R49 2.04878 0.00000 -0.00006 0.00002 -0.00005 2.04873 R50 2.61857 0.00000 -0.00026 0.00020 -0.00006 2.61851 R51 2.04927 -0.00000 0.00007 -0.00006 0.00002 2.04929 A1 1.56450 0.00008 0.00067 -0.00073 -0.00006 1.56444 A2 1.85247 0.00041 -0.00281 0.00671 0.00390 1.85637 A3 1.91342 -0.00005 -0.00034 0.00002 -0.00033 1.91309 A4 2.11179 0.00001 0.00160 -0.00034 0.00125 2.11304 A5 2.25755 0.00004 -0.00112 0.00028 -0.00085 2.25669 A6 1.78784 0.00005 0.00049 0.00007 0.00057 1.78841 A7 1.78495 -0.00000 0.00057 -0.00023 0.00034 1.78529 A8 1.96080 0.00008 0.00073 -0.00083 -0.00010 1.96070 A9 2.01008 -0.00000 -0.00064 0.00009 -0.00055 2.00953 A10 2.12152 0.00000 0.00025 0.00005 0.00030 2.12182 A11 2.15156 -0.00000 0.00039 -0.00014 0.00025 2.15181 A12 1.92848 0.00001 -0.00008 0.00006 -0.00003 1.92846 A13 2.14594 0.00002 0.00018 0.00006 0.00024 2.14618 A14 2.20871 -0.00003 -0.00007 -0.00014 -0.00021 2.20850 A15 1.96837 0.00017 0.00006 0.00088 0.00095 1.96932 A16 1.89840 -0.00011 -0.00039 -0.00143 -0.00183 1.89657 A17 1.85856 -0.00006 0.00080 -0.00017 0.00064 1.85920 A18 1.92927 -0.00001 -0.00098 0.00066 -0.00032 1.92895 A19 1.91212 -0.00003 0.00029 -0.00004 0.00025 1.91238 A20 1.89457 0.00003 0.00029 0.00003 0.00032 1.89489 A21 1.91720 -0.00009 0.00074 -0.00099 -0.00024 1.91695 A22 1.92480 0.00032 0.00062 0.00167 0.00229 1.92709 A23 1.87312 -0.00015 -0.00041 0.00012 -0.00029 1.87284 A24 1.90653 0.00003 0.00051 -0.00109 -0.00058 1.90595 A25 1.91500 0.00007 -0.00043 -0.00003 -0.00046 1.91454 A26 1.92703 -0.00019 -0.00105 0.00033 -0.00072 1.92632 A27 1.94689 -0.00009 -0.00082 0.00256 0.00173 1.94862 A28 1.92621 0.00076 0.00119 0.00212 0.00332 1.92952 A29 1.88513 -0.00026 -0.00086 -0.00137 -0.00223 1.88290 A30 1.91124 -0.00041 -0.00028 -0.00123 -0.00152 1.90971 A31 1.90243 0.00014 0.00006 -0.00050 -0.00044 1.90200 A32 1.89080 -0.00014 0.00074 -0.00173 -0.00099 1.88981 A33 1.92440 0.00006 -0.00119 0.00162 0.00043 1.92483 A34 1.92603 -0.00003 0.00077 -0.00096 -0.00019 1.92584 A35 1.93092 0.00001 0.00014 0.00008 0.00022 1.93114 A36 1.89644 -0.00002 0.00022 -0.00054 -0.00033 1.89612 A37 1.89622 -0.00002 -0.00035 0.00023 -0.00013 1.89609 A38 1.88893 0.00000 0.00043 -0.00045 -0.00002 1.88891 A39 1.98178 -0.00013 -0.00072 0.00094 0.00021 1.98199 A40 2.14451 -0.00037 0.00223 -0.00239 -0.00017 2.14433 A41 2.15662 0.00049 -0.00152 0.00137 -0.00016 2.15646 A42 1.92827 -0.00004 -0.00035 0.00038 0.00003 1.92831 A43 2.10545 0.00002 0.00005 -0.00041 -0.00036 2.10508 A44 2.24921 0.00003 0.00030 -0.00003 0.00027 2.24948 A45 1.98932 0.00000 -0.00034 0.00029 -0.00005 1.98926 A46 2.08915 -0.00000 0.00023 -0.00038 -0.00015 2.08900 A47 2.20465 -0.00000 0.00012 0.00007 0.00020 2.20485 A48 2.11455 0.00006 -0.00035 0.00067 0.00031 2.11486 A49 2.09403 -0.00004 0.00041 -0.00049 -0.00008 2.09395 A50 2.07461 -0.00003 -0.00006 -0.00018 -0.00024 2.07437 A51 2.10879 0.00000 0.00007 0.00007 0.00013 2.10892 A52 2.09860 0.00001 -0.00021 0.00008 -0.00013 2.09847 A53 2.07564 -0.00001 0.00013 -0.00013 0.00000 2.07564 A54 2.09026 0.00001 0.00024 -0.00007 0.00017 2.09043 A55 2.09903 -0.00000 0.00027 -0.00014 0.00013 2.09916 A56 2.09385 -0.00000 -0.00051 0.00021 -0.00030 2.09355 A57 2.09399 0.00001 0.00022 -0.00000 0.00022 2.09421 A58 2.09539 -0.00000 0.00030 -0.00012 0.00018 2.09557 A59 2.09379 -0.00001 -0.00052 0.00012 -0.00039 2.09340 A60 2.08998 0.00000 0.00045 -0.00019 0.00026 2.09025 A61 2.09378 -0.00000 -0.00052 0.00024 -0.00028 2.09351 A62 2.09941 -0.00000 0.00006 -0.00005 0.00001 2.09942 A63 2.10890 0.00002 -0.00018 0.00025 0.00007 2.10897 A64 2.08351 -0.00002 0.00024 -0.00043 -0.00019 2.08332 A65 2.09074 -0.00000 -0.00006 0.00018 0.00012 2.09086 A66 2.10021 -0.00011 -0.00026 -0.00000 -0.00026 2.09995 A67 2.14104 0.00016 -0.00013 0.00056 0.00042 2.14146 A68 2.04185 -0.00004 0.00040 -0.00056 -0.00016 2.04169 A69 2.09489 0.00004 -0.00020 0.00028 0.00008 2.09497 A70 2.08674 -0.00000 -0.00061 0.00067 0.00005 2.08680 A71 2.10156 -0.00003 0.00081 -0.00095 -0.00014 2.10142 A72 2.06963 -0.00001 0.00030 -0.00040 -0.00010 2.06953 A73 2.07633 0.00001 -0.00019 0.00010 -0.00008 2.07624 A74 2.13723 -0.00000 -0.00011 0.00030 0.00019 2.13741 A75 2.06204 -0.00002 0.00020 -0.00046 -0.00026 2.06178 A76 2.10165 0.00001 -0.00030 0.00053 0.00022 2.10187 A77 2.11950 0.00001 0.00011 -0.00007 0.00004 2.11954 A78 2.08264 0.00003 -0.00008 0.00028 0.00020 2.08284 A79 2.11899 -0.00001 0.00018 -0.00027 -0.00008 2.11890 A80 2.08156 -0.00002 -0.00010 -0.00001 -0.00012 2.08144 A81 2.08265 0.00011 -0.00014 0.00051 0.00037 2.08302 A82 2.05281 -0.00011 0.00035 -0.00067 -0.00032 2.05249 A83 2.14773 -0.00000 -0.00021 0.00016 -0.00005 2.14768 A84 3.14115 0.00003 -0.00576 0.00694 0.00119 3.14234 A85 3.14268 -0.00005 -0.00328 0.00195 -0.00132 3.14136 D1 0.00114 0.00003 0.00161 -0.00010 0.00150 0.00264 D2 3.11786 -0.00007 0.00052 -0.00376 -0.00325 3.11462 D3 0.00710 -0.00004 -0.00056 -0.00187 -0.00243 0.00466 D4 -3.11223 0.00000 -0.00030 0.00032 0.00002 -3.11221 D5 1.27725 0.00001 0.00099 0.00248 0.00346 1.28071 D6 -0.82504 -0.00017 -0.00051 0.00340 0.00288 -0.82216 D7 -2.92491 -0.00004 0.00064 0.00196 0.00260 -2.92231 D8 0.00195 -0.00001 -0.00060 -0.00032 -0.00092 0.00103 D9 3.11487 -0.00000 0.00340 -0.00181 0.00160 3.11647 D10 -0.00257 0.00000 0.00054 0.00025 0.00079 -0.00178 D11 -3.13336 0.00003 -0.00231 0.00286 0.00055 -3.13281 D12 -3.11238 -0.00001 -0.00397 0.00192 -0.00205 -3.11443 D13 0.04002 0.00001 -0.00682 0.00453 -0.00229 0.03773 D14 -1.56398 0.00002 0.00269 0.00163 0.00433 -1.55965 D15 2.57249 -0.00001 0.00418 0.00122 0.00541 2.57789 D16 0.53379 0.00005 0.00362 0.00200 0.00562 0.53940 D17 1.54269 0.00003 0.00761 -0.00019 0.00742 1.55011 D18 -0.60403 0.00001 0.00910 -0.00060 0.00850 -0.59553 D19 -2.64273 0.00006 0.00854 0.00017 0.00871 -2.63402 D20 -0.00078 0.00003 0.00050 0.00030 0.00079 0.00002 D21 3.13344 0.00000 -0.00002 0.00046 0.00044 3.13388 D22 -0.00069 -0.00003 -0.00019 -0.00015 -0.00035 -0.00104 D23 -3.13477 -0.00000 0.00034 -0.00032 0.00002 -3.13475 D24 0.00192 0.00001 -0.00021 -0.00006 -0.00028 0.00165 D25 3.13223 -0.00001 0.00276 -0.00279 -0.00002 3.13221 D26 -0.00911 -0.00001 -0.00219 0.00207 -0.00013 -0.00923 D27 -3.12563 0.00011 -0.00115 0.00581 0.00466 -3.12097 D28 0.01491 -0.00002 0.00177 -0.00360 -0.00183 0.01308 D29 -3.13874 -0.00005 0.00251 -0.00503 -0.00252 -3.14126 D30 0.92570 -0.00016 0.00179 0.00478 0.00657 0.93227 D31 3.03902 0.00020 0.00334 0.00554 0.00888 3.04790 D32 -1.12948 0.00003 0.00210 0.00525 0.00734 -1.12213 D33 3.05512 -0.00019 0.00061 0.00403 0.00465 3.05977 D34 -1.11475 0.00017 0.00216 0.00479 0.00695 -1.10780 D35 0.99994 0.00000 0.00092 0.00450 0.00542 1.00536 D36 -1.14101 -0.00018 0.00054 0.00446 0.00500 -1.13600 D37 0.97231 0.00018 0.00210 0.00521 0.00731 0.97962 D38 3.08700 0.00001 0.00085 0.00492 0.00577 3.09277 D39 -1.05804 0.00005 -0.00278 0.00169 -0.00109 -1.05913 D40 1.07076 -0.00001 -0.00288 0.00335 0.00048 1.07124 D41 3.13482 0.00010 -0.00181 0.00165 -0.00016 3.13465 D42 3.11646 -0.00006 -0.00441 0.00256 -0.00185 3.11461 D43 -1.03792 -0.00012 -0.00451 0.00422 -0.00029 -1.03821 D44 1.02613 -0.00001 -0.00344 0.00251 -0.00093 1.02520 D45 1.00910 -0.00005 -0.00354 0.00308 -0.00046 1.00864 D46 3.13790 -0.00011 -0.00364 0.00474 0.00110 3.13901 D47 -1.08123 -0.00000 -0.00257 0.00304 0.00046 -1.08077 D48 -0.01250 0.00012 -0.00188 0.00726 0.00538 -0.00712 D49 -3.13990 0.00011 -0.00168 0.00773 0.00604 -3.13385 D50 2.06993 -0.00003 -0.00147 0.00613 0.00466 2.07460 D51 -1.05746 -0.00004 -0.00127 0.00659 0.00533 -1.05213 D52 -2.11096 -0.00007 -0.00178 0.00498 0.00319 -2.10776 D53 1.04484 -0.00008 -0.00158 0.00544 0.00386 1.04869 D54 1.00615 0.00031 -0.00088 0.00188 0.00100 1.00715 D55 3.10131 0.00031 -0.00088 0.00162 0.00074 3.10206 D56 -1.09188 0.00029 0.00025 0.00049 0.00074 -1.09115 D57 -1.13127 -0.00031 -0.00164 -0.00168 -0.00331 -1.13458 D58 0.96389 -0.00031 -0.00164 -0.00193 -0.00357 0.96033 D59 3.05389 -0.00032 -0.00051 -0.00306 -0.00357 3.05031 D60 3.08623 0.00002 -0.00241 0.00143 -0.00098 3.08525 D61 -1.10179 0.00002 -0.00241 0.00117 -0.00123 -1.10302 D62 0.98820 0.00000 -0.00128 0.00004 -0.00124 0.98696 D63 2.38314 -0.00007 -0.00192 -0.00872 -0.01064 2.37250 D64 -0.78581 -0.00020 -0.00310 -0.01276 -0.01586 -0.80167 D65 -1.75034 0.00004 -0.00236 -0.00492 -0.00728 -1.75762 D66 1.36389 -0.00009 -0.00354 -0.00896 -0.01250 1.35139 D67 0.32257 -0.00011 -0.00201 -0.00724 -0.00925 0.31331 D68 -2.84639 -0.00024 -0.00319 -0.01128 -0.01447 -2.86086 D69 -0.01376 0.00005 -0.00052 0.00344 0.00292 -0.01085 D70 3.14083 0.00008 -0.00132 0.00499 0.00367 -3.13869 D71 3.10322 -0.00000 -0.00081 0.00101 0.00020 3.10342 D72 -0.02537 0.00003 -0.00161 0.00255 0.00095 -0.02442 D73 2.85933 0.00002 0.00014 0.00141 0.00154 2.86087 D74 -0.28216 -0.00000 0.00065 -0.00019 0.00046 -0.28169 D75 -0.29594 -0.00001 0.00097 -0.00021 0.00076 -0.29518 D76 2.84576 -0.00003 0.00149 -0.00181 -0.00032 2.84543 D77 3.13176 -0.00002 0.00072 -0.00163 -0.00091 3.13085 D78 -0.02910 -0.00001 0.00009 -0.00073 -0.00064 -0.02974 D79 -0.00994 0.00000 0.00021 -0.00005 0.00016 -0.00978 D80 3.11239 0.00001 -0.00042 0.00085 0.00043 3.11281 D81 -3.13497 0.00002 -0.00074 0.00170 0.00096 -3.13401 D82 -0.00230 0.00001 -0.00062 0.00134 0.00072 -0.00158 D83 0.00672 -0.00000 -0.00023 0.00014 -0.00009 0.00663 D84 3.13940 -0.00001 -0.00011 -0.00022 -0.00034 3.13906 D85 0.00647 -0.00000 -0.00013 -0.00003 -0.00016 0.00630 D86 3.13822 0.00000 -0.00021 0.00030 0.00009 3.13831 D87 -3.11611 -0.00001 0.00049 -0.00092 -0.00043 -3.11653 D88 0.01565 -0.00000 0.00041 -0.00059 -0.00017 0.01547 D89 3.13805 0.00001 0.00015 0.00015 0.00030 3.13835 D90 0.00032 0.00000 0.00008 0.00002 0.00010 0.00042 D91 0.00627 0.00000 0.00022 -0.00017 0.00004 0.00631 D92 -3.13146 -0.00000 0.00015 -0.00031 -0.00016 -3.13162 D93 -3.14121 -0.00001 -0.00017 -0.00006 -0.00023 -3.14145 D94 0.00409 -0.00000 -0.00028 0.00020 -0.00009 0.00401 D95 -0.00349 -0.00000 -0.00010 0.00007 -0.00004 -0.00352 D96 -3.14137 0.00000 -0.00022 0.00033 0.00011 -3.14125 D97 -0.00010 0.00000 0.00018 -0.00015 0.00003 -0.00007 D98 -3.13274 0.00001 0.00006 0.00022 0.00028 -3.13246 D99 3.13777 -0.00001 0.00030 -0.00042 -0.00012 3.13765 D100 0.00513 0.00000 0.00017 -0.00005 0.00013 0.00526 D101 -3.12788 -0.00001 -0.00001 -0.00022 -0.00024 -3.12812 D102 0.01434 -0.00001 -0.00082 0.00087 0.00005 0.01439 D103 0.00029 0.00000 -0.00021 -0.00065 -0.00086 -0.00056 D104 -3.14067 0.00001 -0.00101 0.00044 -0.00057 -3.14124 D105 -0.01171 0.00002 -0.00051 0.00108 0.00057 -0.01114 D106 3.12847 0.00000 0.00017 0.00006 0.00022 3.12869 D107 -3.13954 0.00001 -0.00031 0.00152 0.00121 -3.13833 D108 0.00063 -0.00001 0.00037 0.00050 0.00087 0.00150 D109 3.14063 0.00000 -0.00004 0.00044 0.00039 3.14103 D110 -0.00088 0.00000 0.00019 0.00003 0.00022 -0.00066 D111 -0.00160 -0.00000 0.00077 -0.00066 0.00011 -0.00149 D112 3.14007 -0.00000 0.00100 -0.00107 -0.00006 3.14001 D113 -3.14098 -0.00000 -0.00007 0.00035 0.00028 -3.14071 D114 0.00078 -0.00000 0.00024 -0.00041 -0.00016 0.00062 D115 0.00053 -0.00000 -0.00031 0.00076 0.00045 0.00098 D116 -3.14089 -0.00000 0.00001 0.00000 0.00001 -3.14088 D117 0.00038 -0.00000 0.00045 -0.00090 -0.00045 -0.00007 D118 -3.14052 -0.00000 0.00048 -0.00100 -0.00052 -3.14103 D119 -3.14139 -0.00000 0.00013 -0.00013 -0.00001 -3.14139 D120 0.00090 -0.00000 0.00016 -0.00023 -0.00007 0.00083 D121 3.13921 -0.00001 0.00017 -0.00072 -0.00055 3.13867 D122 -0.00098 0.00001 -0.00050 0.00028 -0.00021 -0.00120 D123 -0.00305 -0.00001 0.00014 -0.00062 -0.00048 -0.00354 D124 3.13993 0.00001 -0.00053 0.00038 -0.00015 3.13978 Item Value Threshold Converged? Maximum Force 0.000756 0.000002 NO RMS Force 0.000114 0.000001 NO Maximum Displacement 0.123304 0.000006 NO RMS Displacement 0.024656 0.000004 NO Predicted change in Energy=-1.375239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969005 7.965084 6.694356 2 9 0 -1.987206 10.826455 2.797360 3 9 0 2.386733 9.342946 -0.044737 4 8 0 1.086203 8.426195 4.480071 5 7 0 1.113249 11.213797 5.087970 6 7 0 2.129477 10.945898 5.936188 7 7 0 2.680747 12.650840 4.555538 8 7 0 -0.488997 7.381015 6.493674 9 7 0 3.767249 4.208880 11.978605 10 6 0 3.042187 11.832066 5.576983 11 6 0 1.459294 12.228297 4.274742 12 6 0 -0.106394 10.436900 5.115406 13 6 0 -0.051228 9.194603 4.183166 14 6 0 -1.351502 8.344445 4.380437 15 6 0 -1.372995 7.119940 3.455696 16 6 0 -1.475922 7.893625 5.810305 17 6 0 -2.187066 7.264964 8.050163 18 6 0 -0.865490 7.024851 7.771104 19 6 0 2.980966 4.687912 11.267773 20 6 0 0.122540 6.430764 8.682080 21 6 0 -0.111887 6.363362 10.063860 22 6 0 0.818977 5.790324 10.914800 23 6 0 2.015673 5.276504 10.393634 24 6 0 2.265270 5.345021 9.015894 25 6 0 1.324600 5.917459 8.173759 26 6 0 0.072613 9.646275 2.731712 27 6 0 1.186629 9.282674 1.973173 28 6 0 1.300865 9.709948 0.658977 29 6 0 0.339375 10.498834 0.046782 30 6 0 -0.776433 10.869327 0.791067 31 6 0 -0.888688 10.442465 2.104547 32 1 0 4.000297 11.892563 6.076040 33 1 0 0.799985 12.624393 3.515023 34 1 0 0.902241 7.978700 5.330797 35 1 0 -2.208334 8.982076 4.146096 36 1 0 -2.739220 7.051193 8.954099 37 1 0 -1.022289 6.777633 10.484406 38 1 0 0.629794 5.745752 11.981867 39 1 0 3.190501 4.947431 8.612730 40 1 0 1.513307 5.963084 7.107072 41 1 0 1.957420 8.665806 2.417751 42 1 0 0.462009 10.813706 -0.983355 43 1 0 -1.560965 11.484898 0.364937 44 1 0 -0.939663 11.085195 4.839840 45 1 0 -0.244911 10.112981 6.148312 46 1 0 -0.493707 6.496178 3.632682 47 1 0 -2.268789 6.521051 3.638976 48 1 0 -1.376867 7.428701 2.407602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.933351 0.000000 3 F 8.717672 5.423067 0.000000 4 O 4.643317 4.247187 4.796426 0.000000 5 N 5.458883 3.874241 5.609503 2.853243 0.000000 6 N 5.954376 5.178184 6.197347 3.091537 1.350543 7 N 7.645295 5.311247 5.673723 4.516180 2.192173 8 N 2.555748 5.270524 7.407416 2.761929 4.385591 9 N 9.349303 12.696507 13.146300 9.011202 10.178086 10 C 7.234397 5.833725 6.182966 4.077873 2.083793 11 C 6.606008 4.003271 5.276674 3.825877 1.345472 12 C 4.098475 3.010406 5.834337 2.422575 1.446323 13 C 4.041189 2.886418 4.882707 1.404404 2.500365 14 C 2.848588 3.011748 5.878228 2.441109 3.848218 15 C 3.708158 3.814304 5.597351 2.967036 5.060177 16 C 1.736649 4.235651 7.162552 2.935581 4.271898 17 C 1.714587 6.349496 9.527069 4.980793 5.938009 18 C 2.543265 6.359918 8.777123 4.074772 5.353679 19 C 8.188904 11.580688 12.247259 7.977330 9.179625 20 C 3.982817 7.642189 9.474424 4.750502 6.064366 21 C 4.699169 8.731440 10.830732 6.072018 7.056002 22 C 6.073758 9.956411 11.627143 6.958806 7.965715 23 C 6.764624 10.223912 11.208623 6.764222 8.013482 24 C 6.296976 9.316643 9.904201 5.608701 7.155297 25 C 4.981610 7.998247 8.966926 4.471457 6.133349 26 C 5.270710 2.374866 3.627097 2.360660 3.015294 27 C 6.426111 3.624331 2.348583 2.651071 3.665594 28 C 7.596192 4.078073 1.344996 4.036689 4.681105 29 C 7.845732 3.617457 2.352897 4.950518 5.150109 30 C 6.934755 2.343720 3.610266 4.800735 4.706690 31 C 5.615290 1.354319 4.068998 3.688991 3.674713 32 H 8.023626 6.909162 6.824079 4.801538 3.126029 33 H 6.783996 3.393531 5.094855 4.317186 2.135901 34 H 4.104390 4.782982 5.741189 0.978687 3.251053 35 H 2.847195 2.295588 6.229603 3.357754 4.111036 36 H 2.448354 7.261099 10.606912 6.044950 6.864091 37 H 4.423146 8.741550 11.360683 6.573853 7.304903 38 H 6.770123 10.817458 12.675404 7.979351 8.812439 39 H 7.122212 9.756542 9.742604 5.797305 7.483733 40 H 4.926404 7.381028 7.958311 3.626358 5.639753 41 H 6.561251 4.513599 2.589725 2.251576 3.786153 42 H 8.878837 4.504733 2.597826 5.994902 6.119246 43 H 7.377887 2.555760 4.510001 5.770397 5.434330 44 H 4.158431 2.309982 6.161123 3.362118 2.071847 45 H 3.511739 3.843632 6.772914 2.720319 2.044681 46 H 4.202218 4.656136 5.470323 2.634226 5.191926 47 H 3.451214 4.395920 6.573182 3.948795 5.963189 48 H 4.604223 3.474069 4.882928 3.369990 5.264219 6 7 8 9 10 6 N 0.000000 7 N 2.262060 0.000000 8 N 4.458205 6.447844 0.000000 9 N 9.196766 11.293763 7.632990 0.000000 10 C 1.321878 1.358079 5.755122 9.980954 0.000000 11 C 2.203201 1.322625 5.675882 11.357253 2.087674 12 C 2.435546 3.603212 3.374083 10.044742 3.474637 13 C 3.300848 4.421303 2.969711 10.010348 4.297459 14 C 4.615749 5.902094 2.477475 10.051700 5.735828 15 C 5.749619 6.945022 3.174732 10.369974 6.796898 16 C 4.725581 6.440762 1.305290 8.894723 5.998255 17 C 6.053983 8.057025 2.306418 7.760553 7.370219 18 C 5.264158 7.386975 1.378560 6.862582 6.572170 19 C 8.265181 10.418850 6.487331 1.163183 9.133881 20 C 5.652801 7.890634 2.462940 5.393306 6.880409 21 C 6.562090 8.813216 3.731496 4.832778 7.745126 22 C 7.285873 9.537981 4.877239 3.510691 8.362871 23 C 7.212753 9.429025 5.090386 2.592291 8.199345 24 C 6.393188 8.569853 4.253570 3.510614 7.383188 25 C 5.562352 7.763316 2.872945 4.833490 6.684006 26 C 4.023478 4.376770 4.427094 11.345511 4.657426 27 C 4.400087 4.499504 5.182562 11.511370 4.788522 28 C 5.482986 5.073077 6.532321 12.824927 5.632262 29 C 6.171664 5.517430 7.208981 13.916976 6.298081 30 C 5.909522 5.412682 6.691088 13.790127 6.197880 31 C 4.903493 4.860570 5.366252 12.571092 5.425918 32 H 2.101357 2.151307 6.378264 9.691934 1.081986 33 H 3.232172 2.149567 6.166591 12.298688 3.147528 34 H 3.267549 5.058952 1.909202 8.161689 4.414568 35 H 5.087007 6.126221 3.321240 10.947108 6.143114 36 H 6.926812 8.948710 3.350519 7.717546 8.227170 37 H 6.927796 9.130088 4.071169 5.636559 8.133269 38 H 8.114235 10.345869 5.834899 3.493653 9.158897 39 H 6.653665 8.721420 4.894021 3.493881 7.525687 40 H 5.155490 7.252538 2.529032 5.647063 6.254886 41 H 4.196168 4.579719 4.924305 10.702784 4.602463 42 H 7.118849 6.243172 8.282134 14.918470 7.122669 43 H 6.704381 6.075580 7.453347 14.703998 6.962395 44 H 3.262055 3.954672 4.081570 10.972724 4.117806 45 H 2.525167 4.187735 2.764505 9.216732 3.753224 46 H 5.655726 6.986320 2.994700 9.645823 6.689884 47 H 6.648398 7.931727 3.472246 10.551269 7.756881 48 H 6.092294 6.953315 4.181695 11.332841 6.997331 11 12 13 14 15 11 C 0.000000 12 C 2.523331 0.000000 13 C 3.390186 1.554161 0.000000 14 C 4.795419 2.543391 1.566012 0.000000 15 C 5.898136 3.919329 2.565250 1.534608 0.000000 16 C 5.455531 2.970982 2.523861 1.504408 2.480599 17 C 7.223878 4.796162 4.820681 3.915397 4.668283 18 C 6.686181 4.389878 4.271316 3.670716 4.346188 19 C 10.395931 8.968515 8.927268 8.920533 9.268241 20 C 7.404250 5.368677 5.282918 4.933468 5.479660 21 C 8.389276 6.409441 6.527033 6.145131 6.769833 22 C 9.270808 7.488655 7.593502 7.343870 7.887387 23 C 9.277814 7.680660 7.628466 7.543784 7.938282 24 C 8.396881 6.838554 6.598538 6.600383 6.877726 25 C 7.419377 5.641508 5.343913 5.238423 5.566246 26 C 3.312199 2.517762 1.525143 2.537943 2.999384 27 C 3.748101 3.588562 2.534584 3.621781 3.664283 28 C 4.409188 4.729545 3.809678 4.769581 4.656104 29 C 4.703286 5.088565 4.354683 5.126502 5.096060 30 C 4.356750 4.397256 3.851878 4.425981 4.638323 31 C 3.662234 3.110834 2.564987 3.129786 3.619300 32 H 3.132745 4.461691 5.222722 6.641232 7.649602 33 H 1.081089 2.857949 3.596448 4.867832 5.918138 34 H 4.414140 2.665799 1.924728 2.473117 3.070858 35 H 4.899591 2.733903 2.167867 1.093458 2.154529 36 H 8.144096 5.755897 5.880587 4.951429 5.666016 37 H 8.627162 6.561651 6.818381 6.310446 7.045774 38 H 10.105011 8.348481 8.554420 8.274085 8.865391 39 H 8.650216 7.296236 6.940340 7.076850 7.220824 40 H 6.875893 5.158022 4.630303 4.616551 4.795998 41 H 4.048195 3.830593 2.725983 3.860618 3.815586 42 H 5.535633 6.136771 5.438552 6.177081 6.059399 43 H 4.996116 5.077502 4.701450 5.102015 5.351727 44 H 2.716801 1.091128 2.189720 2.809336 4.222189 45 H 3.299870 1.091331 2.177781 2.734528 4.181034 46 H 6.089633 4.228211 2.789321 2.170493 1.092498 47 H 6.846565 4.710591 3.515906 2.171623 1.093026 48 H 5.879297 4.242118 2.833435 2.175157 1.092634 16 17 18 19 20 16 C 0.000000 17 C 2.432674 0.000000 18 C 2.229826 1.371893 0.000000 19 C 7.741085 6.610807 5.699404 0.000000 20 C 3.597517 2.535643 1.469360 4.230123 0.000000 21 C 4.721760 3.028899 2.502442 3.717832 1.403145 22 C 5.978822 4.406474 3.774164 2.452365 2.424919 23 C 6.328306 5.206616 4.270303 1.429108 2.801016 24 C 5.546864 4.943897 3.764704 2.452544 2.425194 25 C 4.163420 3.763355 2.486955 3.718637 1.402434 26 C 3.866196 6.250016 5.757375 10.291171 6.763791 27 C 4.872599 7.237595 6.551714 10.522408 7.367164 28 C 6.127459 8.530723 7.904757 11.857071 8.747095 29 C 6.580321 8.994160 8.554847 12.909510 9.548014 30 C 5.876806 8.226530 7.969244 12.731430 9.098191 31 C 4.535865 6.865322 6.617438 11.491467 7.770474 32 H 6.786096 7.974666 7.088283 8.938687 7.187468 33 H 5.729593 7.629773 7.227925 11.307057 8.094346 34 H 2.427514 4.177103 3.160664 7.099160 3.772948 35 H 2.119138 4.265051 4.332971 9.802395 5.702395 36 H 3.491282 1.080589 2.216085 6.607474 2.940849 37 H 4.826845 2.742214 2.729049 4.583300 2.163176 38 H 6.865535 5.069616 4.647849 2.675250 3.408100 39 H 6.189438 5.882659 4.634121 2.675913 3.408442 40 H 3.787358 4.034485 2.688301 4.592551 2.152582 41 H 4.888100 7.131843 6.270561 9.756750 6.899566 42 H 7.644362 10.060597 9.631107 13.926975 10.618194 43 H 6.523535 8.789911 8.673350 13.627178 9.876908 44 H 3.378682 5.143573 5.008412 9.880024 6.128197 45 H 2.560307 3.937029 3.543320 8.126902 4.484832 46 H 2.767607 4.792977 4.188586 8.581247 5.087284 47 H 2.688358 4.474220 4.392896 9.440279 5.582069 48 H 3.435747 5.702782 5.402940 10.247208 6.527876 21 22 23 24 25 21 C 0.000000 22 C 1.385273 0.000000 23 C 2.411747 1.402749 0.000000 24 C 2.790363 2.428148 1.401842 0.000000 25 C 2.415535 2.790184 2.411691 1.386268 0.000000 26 C 8.035667 9.076803 9.031911 7.924611 6.714716 27 C 8.698721 9.606476 9.361671 8.140547 7.056272 28 C 10.082030 10.989885 10.720537 9.477380 8.417570 29 C 10.846549 11.853857 11.710681 10.522159 9.381227 30 C 10.331023 11.438164 11.457959 10.364251 9.134521 31 C 8.977370 10.108368 10.189771 9.148667 7.887310 32 H 7.961460 8.412594 8.145711 7.383994 6.874712 33 H 9.106003 10.072813 10.138277 9.240990 8.183031 34 H 5.102907 5.998085 5.845846 4.730122 3.536882 35 H 6.802402 8.072624 8.402692 7.546935 6.172160 36 H 2.933864 4.253811 5.275490 5.287699 4.290561 37 H 1.085039 2.133138 3.389814 3.875171 3.403950 38 H 2.147157 1.084624 2.159477 3.410625 3.874781 39 H 3.875101 3.410883 2.158733 1.084745 2.148311 40 H 3.397657 3.874369 3.394887 2.142675 1.084211 41 H 8.249016 9.042361 8.666341 7.393096 6.409797 42 H 11.923753 12.920058 12.747955 11.538772 10.419695 43 H 11.063411 12.222599 12.325228 11.277288 10.015017 44 H 7.090226 8.248249 8.562682 7.788492 6.553426 45 H 5.422993 6.522012 6.820888 6.103891 4.916117 46 H 6.443871 7.433076 7.314032 6.157604 4.925701 47 H 6.779102 7.937624 8.095116 7.131058 5.817303 48 H 7.832842 8.937474 8.939686 7.827925 6.544489 26 27 28 29 30 26 C 0.000000 27 C 1.395929 0.000000 28 C 2.410163 1.386623 0.000000 29 C 2.829641 2.430611 1.386213 0.000000 30 C 2.445985 2.787195 2.382598 1.391493 0.000000 31 C 1.396910 2.381033 2.724040 2.397022 1.385656 32 H 5.626459 5.617986 6.433919 7.190047 7.196882 33 H 3.164148 3.700524 4.111188 4.093758 3.603510 34 H 3.197550 3.613151 4.998202 5.881217 5.637625 35 H 2.764844 4.041996 5.000427 5.059225 4.107102 36 H 7.304721 8.314152 9.602099 10.035152 9.223111 37 H 8.338595 9.143065 10.513542 11.164473 10.524411 38 H 10.054347 10.629856 12.015533 12.849996 12.387999 39 H 8.147805 8.178848 9.461209 10.598229 10.582242 40 H 5.897903 6.122362 7.460700 8.473419 8.319017 41 H 2.147647 1.082725 2.148158 3.405812 3.869827 42 H 3.913598 3.407373 2.149236 1.084143 2.164579 43 H 3.413318 3.871109 3.380381 2.164448 1.084437 44 H 2.745796 3.998497 4.938713 4.995314 4.057809 45 H 3.462916 4.491158 5.717049 6.141574 5.436419 46 H 3.324992 3.652678 4.731989 5.438194 5.222944 47 H 4.009029 4.726666 5.638429 5.960632 5.407885 48 H 2.669021 3.193345 3.928361 4.236115 3.848586 31 32 33 34 35 31 C 0.000000 32 H 6.463569 0.000000 33 H 3.098688 4.163698 0.000000 34 H 4.436920 5.046947 4.988983 0.000000 35 H 2.835865 7.123393 4.765995 3.476486 0.000000 36 H 7.863940 8.783119 8.553951 5.220040 5.208362 37 H 9.147179 8.415615 9.277801 5.630814 6.814722 38 H 11.042027 9.166372 10.910184 7.021184 8.940250 39 H 9.444133 7.438107 9.520343 5.019543 8.085580 40 H 7.131598 6.512056 7.601623 2.755224 5.633143 41 H 3.369710 5.288515 4.267794 3.173539 4.521140 42 H 3.390773 7.969848 4.860887 6.935386 6.066043 43 H 2.136554 7.981887 4.098240 6.559007 4.580434 44 H 2.810254 5.155893 2.674069 3.644716 2.552238 45 H 4.107924 4.603687 3.785922 2.557234 3.023713 46 H 4.250222 7.435525 6.264383 2.651440 3.063206 47 H 4.431325 8.607779 6.832533 3.878456 2.513457 48 H 3.068051 7.892870 5.741104 3.747252 2.475212 36 37 38 39 40 36 H 0.000000 37 H 2.316145 0.000000 38 H 4.714002 2.456938 0.000000 39 H 6.301107 4.959880 4.306463 0.000000 40 H 4.762297 4.301060 4.958978 2.472153 0.000000 41 H 8.209095 8.804248 10.087697 7.329704 5.430623 42 H 11.097629 12.247554 13.921541 11.573362 9.491510 43 H 9.737542 11.173727 13.141168 11.547337 9.241101 44 H 6.036448 7.100918 9.054358 8.304523 6.115016 45 H 4.844436 5.525448 7.339494 6.675202 4.607841 46 H 5.802400 6.877844 8.457795 6.385365 4.047675 47 H 5.362171 6.962722 8.866042 7.551050 5.161711 48 H 6.697398 8.110757 9.926005 8.094515 5.708429 41 42 43 44 45 41 H 0.000000 42 H 4.291533 0.000000 43 H 4.953822 2.522065 0.000000 44 H 4.484757 5.995665 4.535475 0.000000 45 H 4.567456 7.200793 6.087822 1.771998 0.000000 46 H 3.491613 6.392358 6.058426 4.766044 4.412658 47 H 4.894099 6.873870 5.988332 4.903066 4.826469 48 H 3.556403 5.132086 4.545229 4.413261 4.741265 46 47 48 46 H 0.000000 47 H 1.775268 0.000000 48 H 1.774935 1.770773 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293531 0.0721913 0.0655057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.9334753306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.023846 0.006253 -0.006202 Rot= 1.000000 -0.000177 -0.000190 0.000613 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1381 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2421 1734. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026022 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000109163 0.000181406 0.000146327 2 9 -0.000065034 -0.000014078 -0.000034462 3 9 -0.000027791 0.000007538 0.000035055 4 8 -0.000206179 -0.000268167 0.000418615 5 7 0.000213034 0.000115478 0.000129448 6 7 0.000023837 -0.000247899 0.000118258 7 7 -0.000058369 0.000127376 -0.000143606 8 7 0.000059494 0.000015493 -0.000183625 9 7 0.000039740 -0.000055386 0.000087148 10 6 -0.000313274 -0.000061933 -0.000076502 11 6 0.000238706 0.000113743 -0.000067193 12 6 -0.000034188 0.000016850 0.000100554 13 6 -0.000009616 0.000002081 0.000186510 14 6 -0.000180623 0.000053322 0.000002923 15 6 0.000096888 0.000089913 -0.000014637 16 6 0.000492545 -0.000201300 -0.000058650 17 6 -0.000092976 -0.000195074 0.000022165 18 6 -0.000059186 0.000229240 -0.000030197 19 6 -0.000071759 0.000094438 -0.000188305 20 6 -0.000113741 0.000042359 0.000069630 21 6 -0.000013717 -0.000005723 0.000139628 22 6 -0.000127315 0.000043494 0.000070676 23 6 0.000036880 -0.000035886 0.000041242 24 6 0.000048603 -0.000014655 -0.000109283 25 6 0.000192854 -0.000092381 -0.000051774 26 6 0.000066866 -0.000005247 0.000085487 27 6 -0.000048567 -0.000030833 -0.000017842 28 6 0.000117179 -0.000075737 -0.000045189 29 6 -0.000108662 0.000079550 0.000049442 30 6 0.000022839 0.000013680 -0.000065317 31 6 0.000018009 -0.000193420 -0.000000111 32 1 -0.000033118 -0.000008205 -0.000006104 33 1 0.000036612 0.000034349 0.000049845 34 1 -0.000101871 0.000321991 -0.000571853 35 1 -0.000015428 -0.000066361 -0.000053705 36 1 0.000006068 -0.000007933 0.000031965 37 1 0.000016716 -0.000011712 0.000013500 38 1 -0.000040692 0.000017567 0.000008760 39 1 0.000014996 -0.000005447 -0.000038548 40 1 0.000004650 0.000023818 -0.000001092 41 1 0.000024984 -0.000008663 -0.000006019 42 1 0.000004412 0.000000709 -0.000012156 43 1 0.000002493 -0.000001586 0.000013915 44 1 0.000023852 -0.000058034 0.000052445 45 1 -0.000002411 -0.000017311 -0.000064743 46 1 -0.000004195 -0.000008771 0.000017150 47 1 0.000028498 0.000048651 0.000008442 48 1 0.000007119 0.000018694 -0.000058218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571853 RMS 0.000118956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625118 RMS 0.000090697 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.63D-06 DEPred=-1.38D-05 R= 4.09D-01 Trust test= 4.09D-01 RLast= 4.38D-02 DXMaxT set to 7.64D-02 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00248 0.00300 0.00336 0.00647 0.00798 Eigenvalues --- 0.00912 0.01163 0.01281 0.01554 0.01623 Eigenvalues --- 0.01788 0.01801 0.02030 0.02064 0.02069 Eigenvalues --- 0.02128 0.02137 0.02145 0.02173 0.02173 Eigenvalues --- 0.02182 0.02197 0.02203 0.02209 0.02217 Eigenvalues --- 0.02228 0.02235 0.02244 0.02254 0.02260 Eigenvalues --- 0.02285 0.02410 0.02480 0.02503 0.02913 Eigenvalues --- 0.03148 0.04436 0.04493 0.04997 0.05393 Eigenvalues --- 0.05533 0.05605 0.05822 0.05910 0.06110 Eigenvalues --- 0.06906 0.08052 0.08563 0.09605 0.12716 Eigenvalues --- 0.15651 0.15698 0.15900 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16021 0.16139 0.16976 0.18270 Eigenvalues --- 0.18993 0.19191 0.20625 0.21808 0.22032 Eigenvalues --- 0.22351 0.22855 0.23333 0.23372 0.23656 Eigenvalues --- 0.23981 0.24541 0.24578 0.24962 0.24989 Eigenvalues --- 0.25004 0.25125 0.25135 0.25642 0.25881 Eigenvalues --- 0.27174 0.27831 0.29117 0.29984 0.30650 Eigenvalues --- 0.31004 0.32437 0.33444 0.34372 0.34456 Eigenvalues --- 0.34536 0.34590 0.34683 0.34777 0.35320 Eigenvalues --- 0.35413 0.35447 0.35449 0.35483 0.35492 Eigenvalues --- 0.35670 0.35787 0.35851 0.35957 0.36098 Eigenvalues --- 0.38456 0.39453 0.40916 0.41608 0.42334 Eigenvalues --- 0.42892 0.43023 0.45362 0.45761 0.46287 Eigenvalues --- 0.46683 0.46740 0.46889 0.47326 0.47593 Eigenvalues --- 0.47791 0.47991 0.49309 0.50670 0.52082 Eigenvalues --- 0.52856 0.54115 0.55146 0.57595 0.59403 Eigenvalues --- 0.63125 0.64000 1.25749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.10470821D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71742 1.19864 -0.81284 -1.11562 0.42090 RFO-DIIS coefs: 0.87612 -0.05978 -0.14349 -0.06287 -0.01848 Iteration 1 RMS(Cart)= 0.00650594 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28179 0.00022 -0.00007 0.00051 0.00043 3.28222 R2 3.24010 -0.00001 0.00007 -0.00008 -0.00000 3.24010 R3 2.55929 0.00003 0.00004 0.00001 0.00004 2.55934 R4 2.54167 -0.00004 -0.00004 -0.00007 -0.00011 2.54157 R5 2.65394 -0.00031 0.00038 -0.00077 -0.00039 2.65355 R6 1.84945 -0.00063 0.00006 -0.00064 -0.00058 1.84887 R7 2.55216 -0.00010 -0.00026 0.00022 -0.00004 2.55211 R8 2.54257 0.00019 0.00019 0.00001 0.00019 2.54277 R9 2.73315 0.00013 -0.00011 0.00022 0.00011 2.73326 R10 2.49799 -0.00006 -0.00004 -0.00001 -0.00005 2.49794 R11 2.56640 0.00008 -0.00001 0.00008 0.00006 2.56646 R12 2.49940 -0.00022 -0.00035 0.00018 -0.00017 2.49922 R13 2.46664 -0.00013 -0.00013 0.00001 -0.00012 2.46653 R14 2.60510 0.00008 -0.00020 0.00032 0.00011 2.60522 R15 2.19810 0.00010 -0.00003 0.00007 0.00004 2.19813 R16 2.04466 -0.00003 -0.00011 0.00007 -0.00004 2.04462 R17 2.04296 -0.00004 0.00001 -0.00007 -0.00006 2.04290 R18 2.93694 0.00007 -0.00012 0.00027 0.00016 2.93710 R19 2.06193 -0.00007 0.00006 -0.00012 -0.00007 2.06187 R20 2.06232 -0.00006 0.00012 -0.00022 -0.00010 2.06221 R21 2.95933 -0.00029 -0.00041 0.00017 -0.00024 2.95909 R22 2.88210 -0.00007 -0.00002 -0.00004 -0.00006 2.88204 R23 2.89999 -0.00009 0.00011 -0.00025 -0.00014 2.89985 R24 2.84292 -0.00006 -0.00068 0.00076 0.00009 2.84301 R25 2.06634 -0.00002 0.00014 -0.00022 -0.00008 2.06625 R26 2.06452 0.00001 -0.00002 0.00003 0.00001 2.06453 R27 2.06552 -0.00005 0.00010 -0.00019 -0.00009 2.06543 R28 2.06478 0.00006 -0.00010 0.00021 0.00011 2.06488 R29 2.59250 0.00002 0.00011 -0.00013 -0.00001 2.59249 R30 2.04202 0.00003 -0.00006 0.00011 0.00004 2.04206 R31 2.77669 0.00002 0.00004 -0.00003 0.00001 2.77670 R32 2.70062 -0.00010 0.00014 -0.00029 -0.00014 2.70048 R33 2.65156 0.00010 -0.00018 0.00033 0.00015 2.65171 R34 2.65022 0.00019 -0.00027 0.00054 0.00026 2.65048 R35 2.61779 -0.00008 0.00015 -0.00027 -0.00012 2.61766 R36 2.05043 -0.00001 0.00002 -0.00003 -0.00002 2.05041 R37 2.65081 0.00017 -0.00026 0.00049 0.00024 2.65105 R38 2.04964 0.00002 -0.00004 0.00007 0.00004 2.04968 R39 2.64910 0.00009 -0.00014 0.00028 0.00013 2.64923 R40 2.61967 -0.00009 0.00015 -0.00029 -0.00014 2.61953 R41 2.04987 0.00003 -0.00007 0.00013 0.00006 2.04993 R42 2.04886 0.00000 -0.00000 0.00001 0.00000 2.04887 R43 2.63792 0.00003 -0.00005 0.00008 0.00004 2.63796 R44 2.63978 -0.00004 -0.00001 -0.00002 -0.00003 2.63975 R45 2.62034 0.00001 -0.00008 0.00012 0.00005 2.62038 R46 2.04605 0.00002 -0.00002 0.00005 0.00003 2.04609 R47 2.61956 0.00008 -0.00005 0.00016 0.00011 2.61967 R48 2.62954 -0.00006 0.00003 -0.00010 -0.00007 2.62947 R49 2.04873 0.00001 -0.00002 0.00004 0.00002 2.04876 R50 2.61851 0.00002 0.00001 -0.00000 0.00001 2.61852 R51 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04928 A1 1.56444 -0.00000 -0.00052 0.00060 0.00008 1.56452 A2 1.85637 -0.00039 0.00193 -0.00311 -0.00118 1.85519 A3 1.91309 0.00010 0.00048 -0.00035 0.00013 1.91322 A4 2.11304 -0.00025 -0.00048 -0.00006 -0.00054 2.11250 A5 2.25669 0.00015 0.00000 0.00040 0.00040 2.25709 A6 1.78841 -0.00021 -0.00100 0.00070 -0.00030 1.78811 A7 1.78529 -0.00014 -0.00075 0.00056 -0.00019 1.78510 A8 1.96070 -0.00009 -0.00020 0.00008 -0.00012 1.96058 A9 2.00953 0.00024 0.00112 -0.00078 0.00034 2.00987 A10 2.12182 -0.00013 -0.00056 0.00036 -0.00020 2.12162 A11 2.15181 -0.00011 -0.00055 0.00041 -0.00014 2.15167 A12 1.92846 0.00001 0.00015 -0.00013 0.00002 1.92847 A13 2.14618 0.00003 0.00018 -0.00014 0.00004 2.14622 A14 2.20850 -0.00004 -0.00032 0.00026 -0.00006 2.20843 A15 1.96932 0.00004 0.00040 -0.00036 0.00005 1.96936 A16 1.89657 0.00003 -0.00007 0.00080 0.00073 1.89730 A17 1.85920 -0.00003 -0.00046 0.00009 -0.00037 1.85883 A18 1.92895 0.00003 0.00010 0.00023 0.00033 1.92928 A19 1.91238 -0.00009 -0.00022 -0.00035 -0.00057 1.91180 A20 1.89489 -0.00000 0.00023 -0.00042 -0.00019 1.89470 A21 1.91695 -0.00004 -0.00053 0.00055 0.00002 1.91698 A22 1.92709 -0.00011 -0.00011 -0.00083 -0.00094 1.92615 A23 1.87284 -0.00001 0.00077 -0.00120 -0.00043 1.87241 A24 1.90595 0.00003 -0.00033 0.00066 0.00033 1.90628 A25 1.91454 0.00019 0.00038 0.00051 0.00089 1.91543 A26 1.92632 -0.00007 -0.00016 0.00029 0.00013 1.92644 A27 1.94862 -0.00008 0.00049 -0.00119 -0.00071 1.94792 A28 1.92952 -0.00029 -0.00142 0.00066 -0.00076 1.92876 A29 1.88290 0.00015 0.00032 0.00036 0.00068 1.88358 A30 1.90971 0.00023 -0.00025 0.00065 0.00040 1.91011 A31 1.90200 -0.00008 0.00053 -0.00055 -0.00002 1.90198 A32 1.88981 0.00006 0.00037 0.00008 0.00046 1.89027 A33 1.92483 -0.00000 0.00017 -0.00026 -0.00009 1.92473 A34 1.92584 -0.00004 0.00010 -0.00023 -0.00012 1.92572 A35 1.93114 0.00001 -0.00014 0.00024 0.00010 1.93124 A36 1.89612 0.00001 -0.00006 0.00010 0.00004 1.89616 A37 1.89609 0.00000 -0.00007 0.00012 0.00004 1.89614 A38 1.88891 0.00002 -0.00000 0.00005 0.00004 1.88895 A39 1.98199 0.00004 0.00056 -0.00061 -0.00006 1.98193 A40 2.14433 -0.00001 0.00013 -0.00026 -0.00013 2.14420 A41 2.15646 -0.00003 -0.00064 0.00090 0.00026 2.15672 A42 1.92831 -0.00007 0.00041 -0.00061 -0.00021 1.92810 A43 2.10508 0.00006 -0.00020 0.00044 0.00024 2.10532 A44 2.24948 0.00002 -0.00020 0.00022 0.00002 2.24950 A45 1.98926 0.00013 -0.00022 0.00052 0.00029 1.98955 A46 2.08900 -0.00007 0.00005 -0.00022 -0.00017 2.08883 A47 2.20485 -0.00006 0.00018 -0.00032 -0.00014 2.20471 A48 2.11486 0.00004 0.00013 -0.00008 0.00005 2.11492 A49 2.09395 -0.00010 0.00006 -0.00027 -0.00021 2.09374 A50 2.07437 0.00005 -0.00019 0.00034 0.00016 2.07452 A51 2.10892 -0.00004 0.00012 -0.00021 -0.00010 2.10882 A52 2.09847 0.00004 -0.00018 0.00032 0.00014 2.09861 A53 2.07564 -0.00000 0.00007 -0.00010 -0.00004 2.07560 A54 2.09043 -0.00004 0.00013 -0.00022 -0.00010 2.09034 A55 2.09916 -0.00003 0.00014 -0.00026 -0.00011 2.09905 A56 2.09355 0.00006 -0.00027 0.00048 0.00021 2.09375 A57 2.09421 -0.00002 0.00012 -0.00020 -0.00008 2.09413 A58 2.09557 -0.00007 0.00017 -0.00032 -0.00015 2.09542 A59 2.09340 0.00009 -0.00029 0.00052 0.00023 2.09363 A60 2.09025 -0.00006 0.00020 -0.00035 -0.00016 2.09009 A61 2.09351 0.00006 -0.00026 0.00044 0.00019 2.09369 A62 2.09942 0.00000 0.00006 -0.00009 -0.00003 2.09940 A63 2.10897 -0.00001 0.00004 -0.00007 -0.00003 2.10893 A64 2.08332 -0.00000 -0.00023 0.00025 0.00002 2.08334 A65 2.09086 0.00001 0.00019 -0.00018 0.00001 2.09087 A66 2.09995 -0.00003 -0.00002 -0.00004 -0.00006 2.09989 A67 2.14146 0.00004 -0.00004 0.00016 0.00011 2.14158 A68 2.04169 -0.00002 0.00006 -0.00010 -0.00004 2.04165 A69 2.09497 0.00002 -0.00003 0.00009 0.00005 2.09502 A70 2.08680 0.00001 0.00008 -0.00009 -0.00002 2.08678 A71 2.10142 -0.00003 -0.00004 0.00001 -0.00004 2.10139 A72 2.06953 -0.00000 -0.00001 0.00004 0.00003 2.06956 A73 2.07624 0.00004 -0.00004 0.00011 0.00007 2.07631 A74 2.13741 -0.00003 0.00005 -0.00015 -0.00010 2.13732 A75 2.06178 0.00001 -0.00002 0.00008 0.00006 2.06184 A76 2.10187 -0.00001 -0.00001 -0.00007 -0.00008 2.10179 A77 2.11954 0.00000 0.00003 -0.00001 0.00002 2.11956 A78 2.08284 0.00000 0.00001 -0.00003 -0.00002 2.08282 A79 2.11890 0.00001 0.00002 0.00004 0.00005 2.11896 A80 2.08144 -0.00001 -0.00003 -0.00001 -0.00004 2.08140 A81 2.08302 0.00004 0.00003 0.00006 0.00009 2.08310 A82 2.05249 -0.00006 0.00003 -0.00017 -0.00013 2.05236 A83 2.14768 0.00002 -0.00006 0.00011 0.00005 2.14772 A84 3.14234 -0.00008 -0.00009 -0.00077 -0.00086 3.14147 A85 3.14136 0.00003 0.00070 0.00051 0.00121 3.14256 D1 0.00264 -0.00007 -0.00178 -0.00090 -0.00268 -0.00004 D2 3.11462 -0.00000 -0.00019 0.00026 0.00008 3.11469 D3 0.00466 0.00010 0.00098 0.00213 0.00311 0.00778 D4 -3.11221 0.00001 0.00070 0.00015 0.00085 -3.11136 D5 1.28071 -0.00004 -0.00141 0.00160 0.00019 1.28090 D6 -0.82216 0.00001 -0.00059 0.00095 0.00037 -0.82179 D7 -2.92231 0.00016 -0.00080 0.00182 0.00102 -2.92129 D8 0.00103 0.00002 0.00037 0.00015 0.00052 0.00155 D9 3.11647 0.00002 0.00033 -0.00034 -0.00001 3.11646 D10 -0.00178 -0.00002 0.00061 -0.00114 -0.00053 -0.00231 D11 -3.13281 0.00001 -0.00011 0.00027 0.00016 -3.13264 D12 -3.11443 -0.00001 0.00067 -0.00059 0.00009 -3.11434 D13 0.03773 0.00003 -0.00005 0.00083 0.00078 0.03851 D14 -1.55965 0.00010 0.00007 0.00114 0.00121 -1.55844 D15 2.57789 0.00001 -0.00028 0.00051 0.00023 2.57813 D16 0.53940 0.00000 -0.00027 0.00055 0.00028 0.53969 D17 1.55011 0.00010 0.00003 0.00052 0.00055 1.55065 D18 -0.59553 -0.00000 -0.00033 -0.00010 -0.00043 -0.59596 D19 -2.63402 -0.00001 -0.00031 -0.00007 -0.00038 -2.63440 D20 0.00002 -0.00002 -0.00126 0.00089 -0.00037 -0.00035 D21 3.13388 -0.00001 0.00048 -0.00074 -0.00027 3.13361 D22 -0.00104 0.00000 0.00162 -0.00155 0.00007 -0.00097 D23 -3.13475 -0.00000 -0.00015 0.00012 -0.00004 -3.13479 D24 0.00165 0.00001 -0.00128 0.00156 0.00028 0.00193 D25 3.13221 -0.00003 -0.00052 0.00007 -0.00044 3.13176 D26 -0.00923 0.00003 0.00207 -0.00060 0.00146 -0.00777 D27 -3.12097 -0.00004 0.00044 -0.00175 -0.00131 -3.12228 D28 0.01308 0.00005 -0.00131 0.00233 0.00103 0.01411 D29 -3.14126 0.00001 -0.00107 0.00085 -0.00022 -3.14148 D30 0.93227 -0.00000 -0.00321 -0.00140 -0.00460 0.92767 D31 3.04790 -0.00014 -0.00388 -0.00166 -0.00554 3.04235 D32 -1.12213 -0.00009 -0.00405 -0.00057 -0.00463 -1.12676 D33 3.05977 0.00010 -0.00294 -0.00045 -0.00339 3.05637 D34 -1.10780 -0.00004 -0.00362 -0.00072 -0.00433 -1.11213 D35 1.00536 0.00001 -0.00379 0.00037 -0.00341 1.00194 D36 -1.13600 0.00006 -0.00274 -0.00105 -0.00378 -1.13979 D37 0.97962 -0.00008 -0.00341 -0.00131 -0.00472 0.97490 D38 3.09277 -0.00002 -0.00358 -0.00022 -0.00380 3.08897 D39 -1.05913 -0.00004 -0.00116 0.00057 -0.00059 -1.05972 D40 1.07124 0.00000 -0.00214 0.00104 -0.00110 1.07014 D41 3.13465 0.00001 -0.00230 0.00173 -0.00057 3.13408 D42 3.11461 0.00006 -0.00022 -0.00001 -0.00023 3.11438 D43 -1.03821 0.00009 -0.00120 0.00046 -0.00075 -1.03895 D44 1.02520 0.00010 -0.00137 0.00115 -0.00022 1.02499 D45 1.00864 -0.00016 -0.00038 -0.00125 -0.00163 1.00701 D46 3.13901 -0.00012 -0.00136 -0.00078 -0.00214 3.13687 D47 -1.08077 -0.00012 -0.00153 -0.00009 -0.00161 -1.08238 D48 -0.00712 -0.00012 -0.00363 -0.00009 -0.00372 -0.01084 D49 -3.13385 -0.00019 -0.00346 -0.00180 -0.00526 -3.13911 D50 2.07460 -0.00006 -0.00360 0.00015 -0.00345 2.07115 D51 -1.05213 -0.00012 -0.00343 -0.00156 -0.00499 -1.05712 D52 -2.10776 0.00006 -0.00387 0.00148 -0.00239 -2.11015 D53 1.04869 -0.00000 -0.00370 -0.00023 -0.00393 1.04476 D54 1.00715 -0.00010 -0.00129 0.00170 0.00041 1.00756 D55 3.10206 -0.00011 -0.00119 0.00151 0.00032 3.10237 D56 -1.09115 -0.00011 -0.00122 0.00157 0.00035 -1.09079 D57 -1.13458 0.00016 0.00036 0.00121 0.00157 -1.13301 D58 0.96033 0.00014 0.00046 0.00102 0.00148 0.96181 D59 3.05031 0.00014 0.00043 0.00108 0.00151 3.05183 D60 3.08525 -0.00001 -0.00025 0.00105 0.00080 3.08606 D61 -1.10302 -0.00002 -0.00015 0.00086 0.00071 -1.10231 D62 0.98696 -0.00002 -0.00018 0.00093 0.00075 0.98771 D63 2.37250 0.00002 0.00071 -0.00184 -0.00113 2.37137 D64 -0.80167 0.00010 0.00249 -0.00058 0.00190 -0.79977 D65 -1.75762 -0.00011 0.00021 -0.00246 -0.00225 -1.75988 D66 1.35139 -0.00003 0.00198 -0.00120 0.00078 1.35217 D67 0.31331 -0.00004 0.00092 -0.00270 -0.00179 0.31153 D68 -2.86086 0.00004 0.00269 -0.00145 0.00124 -2.85962 D69 -0.01085 -0.00010 -0.00006 -0.00296 -0.00302 -0.01386 D70 -3.13869 -0.00006 -0.00031 -0.00136 -0.00167 -3.14036 D71 3.10342 -0.00001 0.00025 -0.00076 -0.00051 3.10290 D72 -0.02442 0.00003 -0.00000 0.00083 0.00083 -0.02359 D73 2.86087 0.00004 -0.00017 0.00167 0.00151 2.86238 D74 -0.28169 0.00004 -0.00020 0.00169 0.00149 -0.28020 D75 -0.29518 -0.00000 0.00010 0.00000 0.00010 -0.29509 D76 2.84543 -0.00000 0.00006 0.00002 0.00008 2.84551 D77 3.13085 -0.00001 -0.00005 -0.00015 -0.00020 3.13065 D78 -0.02974 -0.00000 -0.00017 0.00011 -0.00005 -0.02980 D79 -0.00978 -0.00001 -0.00002 -0.00016 -0.00018 -0.00996 D80 3.11281 -0.00000 -0.00013 0.00010 -0.00004 3.11278 D81 -3.13401 0.00001 0.00010 0.00005 0.00016 -3.13385 D82 -0.00158 0.00001 0.00021 0.00010 0.00030 -0.00128 D83 0.00663 0.00001 0.00007 0.00007 0.00014 0.00677 D84 3.13906 0.00001 0.00018 0.00011 0.00029 3.13935 D85 0.00630 0.00000 -0.00004 0.00014 0.00011 0.00641 D86 3.13831 0.00000 -0.00010 0.00022 0.00012 3.13843 D87 -3.11653 -0.00000 0.00008 -0.00012 -0.00004 -3.11657 D88 0.01547 -0.00000 0.00001 -0.00004 -0.00003 0.01545 D89 3.13835 0.00000 -0.00009 0.00016 0.00006 3.13841 D90 0.00042 0.00000 0.00004 -0.00002 0.00001 0.00044 D91 0.00631 0.00000 -0.00003 0.00008 0.00005 0.00636 D92 -3.13162 0.00000 0.00010 -0.00010 0.00000 -3.13161 D93 -3.14145 -0.00000 0.00015 -0.00025 -0.00010 -3.14155 D94 0.00401 -0.00000 -0.00000 -0.00010 -0.00010 0.00390 D95 -0.00352 -0.00000 0.00002 -0.00007 -0.00006 -0.00358 D96 -3.14125 -0.00000 -0.00014 0.00008 -0.00006 -3.14131 D97 -0.00007 -0.00000 -0.00007 0.00005 -0.00002 -0.00009 D98 -3.13246 -0.00001 -0.00017 0.00000 -0.00017 -3.13263 D99 3.13765 -0.00000 0.00008 -0.00010 -0.00002 3.13763 D100 0.00526 -0.00001 -0.00002 -0.00015 -0.00017 0.00509 D101 -3.12812 -0.00002 0.00019 -0.00070 -0.00051 -3.12863 D102 0.01439 -0.00003 -0.00009 -0.00068 -0.00076 0.01363 D103 -0.00056 0.00005 0.00003 0.00092 0.00095 0.00039 D104 -3.14124 0.00003 -0.00025 0.00094 0.00069 -3.14054 D105 -0.01114 -0.00000 -0.00084 0.00167 0.00083 -0.01031 D106 3.12869 0.00001 0.00002 0.00036 0.00038 3.12907 D107 -3.13833 -0.00006 -0.00067 0.00001 -0.00066 -3.13900 D108 0.00150 -0.00005 0.00019 -0.00130 -0.00112 0.00038 D109 3.14103 -0.00002 0.00003 -0.00036 -0.00033 3.14070 D110 -0.00066 -0.00001 -0.00026 0.00008 -0.00017 -0.00083 D111 -0.00149 -0.00000 0.00031 -0.00038 -0.00007 -0.00156 D112 3.14001 0.00000 0.00002 0.00006 0.00008 3.14009 D113 -3.14071 -0.00002 -0.00002 -0.00032 -0.00034 -3.14105 D114 0.00062 0.00001 -0.00014 0.00021 0.00007 0.00069 D115 0.00098 -0.00002 0.00027 -0.00076 -0.00049 0.00049 D116 -3.14088 0.00000 0.00015 -0.00024 -0.00009 -3.14097 D117 -0.00007 0.00002 -0.00006 0.00040 0.00035 0.00028 D118 -3.14103 0.00003 0.00005 0.00034 0.00039 -3.14064 D119 -3.14139 -0.00000 0.00006 -0.00013 -0.00006 -3.14146 D120 0.00083 0.00000 0.00017 -0.00018 -0.00002 0.00081 D121 3.13867 0.00003 0.00067 -0.00064 0.00003 3.13869 D122 -0.00120 0.00001 -0.00017 0.00065 0.00047 -0.00072 D123 -0.00354 0.00003 0.00057 -0.00058 -0.00001 -0.00355 D124 3.13978 0.00001 -0.00027 0.00070 0.00043 3.14021 Item Value Threshold Converged? Maximum Force 0.000625 0.000002 NO RMS Force 0.000091 0.000001 NO Maximum Displacement 0.033292 0.000006 NO RMS Displacement 0.006507 0.000004 NO Predicted change in Energy=-5.206733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969981 7.966786 6.695162 2 9 0 -1.993228 10.819945 2.791043 3 9 0 2.389757 9.345312 -0.041729 4 8 0 1.081749 8.426080 4.479658 5 7 0 1.113738 11.210148 5.093172 6 7 0 2.125449 10.936604 5.944945 7 7 0 2.689226 12.641443 4.568815 8 7 0 -0.490064 7.382730 6.491950 9 7 0 3.771737 4.214729 11.974542 10 6 0 3.042987 11.819699 5.590608 11 6 0 1.467335 12.224207 4.282477 12 6 0 -0.108968 10.437796 5.115018 13 6 0 -0.054546 9.195651 4.182394 14 6 0 -1.354906 8.345779 4.379308 15 6 0 -1.375876 7.122187 3.453468 16 6 0 -1.477909 7.894049 5.809060 17 6 0 -2.187303 7.264846 8.049597 18 6 0 -0.865460 7.027006 7.769892 19 6 0 2.985579 4.693940 11.263661 20 6 0 0.123759 6.434064 8.680334 21 6 0 -0.110176 6.365537 10.062223 22 6 0 0.821803 5.793360 10.912416 23 6 0 2.019168 5.281702 10.390323 24 6 0 2.268378 5.351471 9.012504 25 6 0 1.326562 5.922984 8.171141 26 6 0 0.070569 9.646313 2.730769 27 6 0 1.186609 9.284447 1.974341 28 6 0 1.301806 9.710251 0.659726 29 6 0 0.339121 10.495839 0.045045 30 6 0 -0.779054 10.863893 0.786911 31 6 0 -0.892273 10.438341 2.100739 32 1 0 3.999265 11.875611 6.093657 33 1 0 0.812647 12.624255 3.520882 34 1 0 0.895794 7.979022 5.329829 35 1 0 -2.212031 8.983178 4.145611 36 1 0 -2.738611 7.050386 8.953915 37 1 0 -1.021059 6.778092 10.483390 38 1 0 0.632937 5.747818 11.979518 39 1 0 3.194109 4.955609 8.608698 40 1 0 1.514879 5.969792 7.104434 41 1 0 1.958368 8.670242 2.420962 42 1 0 0.462578 10.809723 -0.985308 43 1 0 -1.564746 11.476517 0.358689 44 1 0 -0.939221 11.088961 4.837264 45 1 0 -0.252266 10.113319 6.147037 46 1 0 -0.496657 6.498318 3.630457 47 1 0 -2.271731 6.523200 3.635835 48 1 0 -1.379204 7.431829 2.405574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.933225 0.000000 3 F 8.718534 5.423071 0.000000 4 O 4.640682 4.247057 4.795708 0.000000 5 N 5.455504 3.886553 5.610085 2.851046 0.000000 6 N 5.945254 5.188854 6.200189 3.088544 1.350520 7 N 7.642015 5.329512 5.675498 4.512340 2.192195 8 N 2.555857 5.269788 7.405003 2.758351 4.379257 9 N 9.348826 12.696470 13.138627 9.008040 10.166322 10 C 7.226394 5.848123 6.186479 4.073981 2.083507 11 C 6.605790 4.021420 5.276141 3.822738 1.345575 12 C 4.097334 3.016178 5.833455 2.422498 1.446380 13 C 4.040282 2.886637 4.882646 1.404198 2.500520 14 C 2.848733 3.008577 5.879383 2.440043 3.848170 15 C 3.709865 3.807013 5.598097 2.965320 5.059470 16 C 1.736879 4.234955 7.162174 2.932953 4.269150 17 C 1.714584 6.350495 9.526143 4.977915 5.933189 18 C 2.543077 6.359810 8.774532 4.071200 5.346095 19 C 8.188492 11.580229 12.239367 7.973464 9.167316 20 C 3.982634 7.642076 9.470190 4.746741 6.054649 21 C 4.698892 8.732565 10.826753 6.068900 7.046963 22 C 6.073437 9.957291 11.621882 6.955513 7.955528 23 C 6.764281 10.223527 11.201695 6.760312 8.001630 24 C 6.296853 9.315152 9.896698 5.604284 7.142720 25 C 4.981558 7.996667 8.960689 4.466818 6.121543 26 C 5.270879 2.374932 3.627118 2.360099 3.019061 27 C 6.426478 3.624378 2.348576 2.650359 3.666162 28 C 7.596994 4.078134 1.344938 4.036013 4.684069 29 C 7.846676 3.617375 2.352945 4.949868 5.156923 30 C 6.935475 2.343649 3.610277 4.800198 4.716613 31 C 5.615530 1.354342 4.068981 3.688524 3.684348 32 H 8.013184 6.923270 6.829048 4.797516 3.125713 33 H 6.787956 3.414840 5.092244 4.314667 2.135989 34 H 4.099817 4.781498 5.740411 0.978382 3.247104 35 H 2.847411 2.292694 6.232289 3.357222 4.113151 36 H 2.448528 7.262655 10.606058 6.042074 6.859267 37 H 4.422891 8.743792 11.357924 6.571337 7.297598 38 H 6.769731 10.819024 12.670389 7.976366 8.802839 39 H 7.122136 9.754179 9.733774 5.792685 7.470350 40 H 4.926405 7.378085 7.951553 3.620829 5.627382 41 H 6.561422 4.513678 2.589723 2.250845 3.782226 42 H 8.879998 4.504654 2.597857 5.994245 6.126358 43 H 7.378604 2.555588 4.510041 5.769878 5.446151 44 H 4.162181 2.317395 6.158489 3.362015 2.072394 45 H 3.506283 3.846162 6.772810 2.721494 2.044415 46 H 4.203112 4.649817 5.470074 2.632256 5.189822 47 H 3.454124 4.387853 6.574060 3.947001 5.962610 48 H 4.606225 3.464815 4.884238 3.368479 5.264374 6 7 8 9 10 6 N 0.000000 7 N 2.262312 0.000000 8 N 4.446363 6.438975 0.000000 9 N 9.178774 11.270586 7.632692 0.000000 10 C 1.321851 1.358113 5.742958 9.955966 0.000000 11 C 2.203369 1.322533 5.670369 11.341511 2.087466 12 C 2.435202 3.603371 3.372626 10.041888 3.474286 13 C 3.299981 4.421660 2.968234 10.008376 4.296907 14 C 4.612642 5.902850 2.477635 10.051648 5.733833 15 C 5.745999 6.944871 3.175676 10.371110 6.794140 16 C 4.718028 6.437466 1.305229 8.894343 5.991407 17 C 6.042449 8.050104 2.306682 7.760062 7.358618 18 C 5.249849 7.375946 1.378621 6.862330 6.557068 19 C 8.246175 10.395748 6.486826 1.163202 9.108417 20 C 5.635777 7.875136 2.462878 5.393051 6.861004 21 C 6.545582 8.797794 3.731734 4.832410 7.725650 22 C 7.268302 9.519705 4.877254 3.510313 8.340987 23 C 7.193789 9.407694 5.089978 2.592234 8.175015 24 C 6.373700 8.547934 4.253023 3.510832 7.358489 25 C 5.543514 7.744113 2.872398 4.833516 6.661570 26 C 4.027196 4.382530 4.425449 11.342313 4.662355 27 C 4.401901 4.500952 5.180401 11.506039 4.790723 28 C 5.487792 5.079153 6.530160 12.818985 5.638713 29 C 6.180134 5.530922 7.207051 13.912156 6.310053 30 C 5.920028 5.430602 6.689505 13.787101 6.212654 31 C 4.912517 4.875673 5.364817 12.568942 5.438162 32 H 2.101199 2.151243 6.363859 9.660521 1.081967 33 H 3.232290 2.149420 6.164243 12.285793 3.147300 34 H 3.261550 5.053089 1.904388 8.160463 4.407862 35 H 5.085982 6.130606 3.321432 10.946951 6.144029 36 H 6.914887 8.941500 3.350773 7.716849 8.214929 37 H 6.913120 9.117418 4.071748 5.636068 8.116256 38 H 8.097355 10.328064 5.835020 3.493201 9.137519 39 H 6.633996 8.697563 4.893329 3.494490 7.499829 40 H 5.136772 7.233213 2.528108 5.647265 6.232832 41 H 4.193181 4.573604 4.921936 10.696298 4.598058 42 H 7.128088 6.257909 8.280169 14.913154 7.135911 43 H 6.716792 6.097416 7.451908 14.701689 6.980112 44 H 3.262265 3.955742 4.083611 10.972189 4.118191 45 H 2.524315 4.187430 2.762540 9.216603 3.752339 46 H 5.650723 6.983433 2.995058 9.646642 6.684936 47 H 6.644194 7.931862 3.474266 10.553984 7.753726 48 H 6.090417 6.954984 4.182278 11.333449 6.996687 11 12 13 14 15 11 C 0.000000 12 C 2.523711 0.000000 13 C 3.390912 1.554244 0.000000 14 C 4.797564 2.543652 1.565885 0.000000 15 C 5.899298 3.919065 2.564469 1.534535 0.000000 16 C 5.454831 2.970916 2.523128 1.504454 2.480926 17 C 7.221000 4.795711 4.819951 3.915651 4.669386 18 C 6.679438 4.387952 4.269748 3.670801 4.347539 19 C 10.380121 8.965150 8.924803 8.920205 9.269184 20 C 7.394058 5.366145 5.281063 4.933551 5.481107 21 C 8.379619 6.407662 6.525721 6.145424 6.771274 22 C 9.258974 7.486451 7.591888 7.344005 7.888692 23 C 9.263297 7.677442 7.626118 7.543557 7.939374 24 C 8.381487 6.834682 6.595730 6.600044 6.878873 25 C 7.405872 5.637745 5.341153 5.238149 5.567557 26 C 3.317271 2.518595 1.525111 2.537922 2.997618 27 C 3.748131 3.587838 2.534531 3.622743 3.664631 28 C 4.412675 4.729612 3.809683 4.770240 4.655432 29 C 4.713380 5.090067 4.354666 5.126239 5.093142 30 C 4.372150 4.400350 3.851914 4.424683 4.633259 31 C 3.676554 3.114393 2.565024 3.128054 3.613949 32 H 3.132502 4.461236 5.221925 6.638212 7.645769 33 H 1.081056 2.858539 3.597909 4.872426 5.921734 34 H 4.409672 2.664820 1.923523 2.470557 3.068449 35 H 4.905175 2.734692 2.168235 1.093414 2.154415 36 H 8.141298 5.755580 5.879948 4.951738 5.667196 37 H 8.619954 6.560852 6.817720 6.311016 7.047276 38 H 10.093774 8.346717 8.553089 8.274304 8.866664 39 H 8.633102 7.291810 6.937138 7.076336 7.221856 40 H 6.861735 5.153418 4.626833 4.615983 4.797294 41 H 4.041908 3.828324 2.725898 3.862407 3.818341 42 H 5.546157 6.138319 5.438546 6.176841 6.056449 43 H 5.014845 5.081426 4.701465 5.100091 5.345421 44 H 2.718103 1.091093 2.190007 2.812039 4.223844 45 H 3.299919 1.091276 2.177391 2.732193 4.179077 46 H 6.088366 4.227731 2.788495 2.170365 1.092503 47 H 6.848375 4.710583 3.515200 2.171431 1.092977 48 H 5.881533 4.241512 2.832468 2.175206 1.092690 16 17 18 19 20 16 C 0.000000 17 C 2.432929 0.000000 18 C 2.229735 1.371887 0.000000 19 C 7.740548 6.610482 5.699133 0.000000 20 C 3.597375 2.535554 1.469367 4.229849 0.000000 21 C 4.721910 3.028841 2.502554 3.717713 1.403225 22 C 5.978780 4.406327 3.774148 2.452351 2.424862 23 C 6.327865 5.206367 4.270108 1.429032 2.800817 24 C 5.546298 4.943813 3.764630 2.452434 2.425229 25 C 4.162881 3.763325 2.486931 3.718409 1.402574 26 C 3.865758 6.249744 5.755838 10.287542 6.761560 27 C 4.872159 7.236768 6.549460 10.516677 7.363740 28 C 6.127074 8.530186 7.902613 11.850818 8.743646 29 C 6.579877 8.994165 8.553191 12.904383 9.545293 30 C 5.876253 8.226963 7.968135 12.728042 9.096405 31 C 4.535199 6.865645 6.616435 11.488908 7.769017 32 H 6.777409 7.959804 7.069956 8.906901 7.163859 33 H 5.732125 7.631005 7.224910 11.294342 8.087829 34 H 2.423086 4.172850 3.156304 7.097135 3.769458 35 H 2.119481 4.265487 4.333044 9.802007 5.702421 36 H 3.491597 1.080612 2.216112 6.607126 2.940724 37 H 4.827363 2.742335 2.729330 4.583193 2.163326 38 H 6.865605 5.069458 4.647845 2.675450 3.408051 39 H 6.188711 5.882582 4.634046 2.675964 3.408520 40 H 3.786494 4.034434 2.688224 4.592377 2.152725 41 H 4.887707 7.130446 6.267797 9.749844 6.895362 42 H 7.643957 10.060693 9.629442 13.921406 10.615357 43 H 6.522895 8.790667 8.672547 13.624508 9.875584 44 H 3.382608 5.147878 5.010511 9.879217 6.129207 45 H 2.557653 3.934196 3.540478 8.126078 4.482846 46 H 2.767170 4.793188 4.189325 8.581815 5.088251 47 H 2.689291 4.476435 4.395662 9.442946 5.585094 48 H 3.436147 5.704025 5.404046 10.247588 6.528938 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411733 1.402875 0.000000 24 C 2.790655 2.428479 1.401912 0.000000 25 C 2.415835 2.790371 2.411579 1.386195 0.000000 26 C 8.034076 9.074632 9.028600 7.920620 6.711061 27 C 8.695718 9.602601 9.356488 8.134756 7.051195 28 C 10.079075 10.985904 10.714997 9.471120 8.412214 29 C 10.844589 11.850993 11.706176 10.516743 9.376539 30 C 10.330247 11.436734 11.454973 10.360213 9.130884 31 C 8.976894 10.107401 10.187473 9.145406 7.884253 32 H 7.937124 8.385134 8.115525 7.353913 6.847850 33 H 9.100126 10.064591 10.127093 9.228784 8.172885 34 H 5.100084 5.995654 5.843466 4.727590 3.533540 35 H 6.802656 8.072715 8.402404 7.546523 6.171816 36 H 2.933604 4.253514 5.275222 5.287691 4.290617 37 H 1.085031 2.133050 3.389812 3.875455 3.404267 38 H 2.147048 1.084643 2.159732 3.411001 3.874988 39 H 3.875427 3.411273 2.158938 1.084779 2.148256 40 H 3.397931 3.874559 3.394826 2.142618 1.084213 41 H 8.244962 9.037312 8.660058 7.386391 6.403996 42 H 11.921693 12.916995 12.743114 11.532982 10.414760 43 H 11.063294 12.221908 12.322900 11.273755 10.011783 44 H 7.092126 8.249368 8.562289 7.787176 6.552544 45 H 5.421691 6.521081 6.819781 6.102437 4.914122 46 H 6.444735 7.433857 7.314733 6.158498 4.926758 47 H 6.782008 7.940481 8.097915 7.134010 5.820392 48 H 7.834008 8.938421 8.940257 7.828427 6.545192 26 27 28 29 30 26 C 0.000000 27 C 1.395950 0.000000 28 C 2.410239 1.386648 0.000000 29 C 2.829652 2.430615 1.386270 0.000000 30 C 2.446006 2.787198 2.382655 1.391454 0.000000 31 C 1.396893 2.381008 2.724080 2.396980 1.385661 32 H 5.631468 5.620848 6.441481 7.203203 7.212313 33 H 3.169085 3.699453 4.113017 4.103148 3.620357 34 H 3.196243 3.612203 4.997185 5.879898 5.636107 35 H 2.766187 4.044247 5.002707 5.060748 4.107479 36 H 7.304647 8.313413 9.601740 10.035514 9.224025 37 H 8.337954 9.141090 10.511786 11.163816 10.524925 38 H 10.052555 10.626281 12.011908 12.847633 12.387186 39 H 8.143049 8.172122 9.453760 10.591565 10.577059 40 H 5.893367 6.116580 7.454575 8.467732 8.314172 41 H 2.147668 1.082742 2.148172 3.405840 3.869846 42 H 3.913620 3.407376 2.149251 1.084155 2.164566 43 H 3.413308 3.871106 3.380449 2.164442 1.084433 44 H 2.745584 3.996468 4.937091 4.995129 4.059762 45 H 3.463121 4.490967 5.717358 6.142505 5.437998 46 H 3.322808 3.652207 4.730351 5.434508 5.217638 47 H 4.007412 4.727067 5.637790 5.957532 5.402413 48 H 2.666746 3.193987 3.927722 4.232363 3.841785 31 32 33 34 35 31 C 0.000000 32 H 6.475823 0.000000 33 H 3.114768 4.163434 0.000000 34 H 4.435364 5.039680 4.985720 0.000000 35 H 2.835624 7.123290 4.774559 3.474087 0.000000 36 H 7.864682 8.767145 8.555542 5.215866 5.208911 37 H 9.147833 8.393934 9.274515 5.628121 6.815296 38 H 11.041627 9.139221 10.902578 7.018954 8.940441 39 H 9.439936 7.406762 9.506070 5.017395 8.084974 40 H 7.127361 6.486335 7.590577 2.751271 5.632494 41 H 3.369699 5.284727 4.261071 3.173068 4.523779 42 H 3.390757 7.984737 4.870403 6.934082 6.067630 43 H 2.136532 8.000460 4.119316 6.557360 4.580011 44 H 2.813197 5.156161 2.675637 3.644396 2.555925 45 H 4.109474 4.602613 3.786230 2.557556 3.020530 46 H 4.245036 7.429397 6.265253 2.649390 3.063074 47 H 4.425805 8.603173 6.837359 3.875854 2.512952 48 H 3.060905 7.891583 5.745382 3.745170 2.475482 36 37 38 39 40 36 H 0.000000 37 H 2.315906 0.000000 38 H 4.713628 2.456739 0.000000 39 H 6.301145 4.960198 4.306927 0.000000 40 H 4.762398 4.301358 4.959187 2.472082 0.000000 41 H 8.207619 8.801135 10.082823 7.322132 5.424391 42 H 11.098125 12.246888 13.919001 11.566194 9.485578 43 H 9.738917 11.174989 13.141213 11.542599 9.236514 44 H 6.041085 7.104156 9.056008 8.302177 6.112983 45 H 4.841697 5.524377 7.338870 6.673773 4.605239 46 H 5.802615 6.878660 8.458489 6.386281 4.048967 47 H 5.364501 6.965498 8.868785 7.553946 5.164867 48 H 6.698825 8.112136 9.926983 8.094788 5.708989 41 42 43 44 45 41 H 0.000000 42 H 4.291555 0.000000 43 H 4.953835 2.522099 0.000000 44 H 4.481600 5.995445 4.538625 0.000000 45 H 4.566510 7.201828 6.089819 1.771805 0.000000 46 H 3.493892 6.388554 6.052086 4.767206 4.411477 47 H 4.896881 6.870639 5.981210 4.905628 4.824244 48 H 3.559957 5.128393 4.536923 4.413764 4.739085 46 47 48 46 H 0.000000 47 H 1.775256 0.000000 48 H 1.775013 1.770806 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2291991 0.0722912 0.0655526 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2614247001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.001714 -0.000631 0.000793 Rot= 1.000000 0.000014 -0.000002 -0.000052 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 925. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2799 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026525 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000125262 -0.000059889 -0.000014490 2 9 0.000010367 -0.000000356 0.000014586 3 9 0.000006945 -0.000005799 0.000005558 4 8 -0.000060129 -0.000105341 0.000199996 5 7 0.000069242 0.000064883 -0.000018352 6 7 0.000003817 -0.000083685 0.000067871 7 7 -0.000014378 0.000058640 -0.000070103 8 7 -0.000076031 -0.000064970 -0.000072223 9 7 0.000055478 -0.000006718 0.000042028 10 6 -0.000128383 -0.000053869 -0.000024396 11 6 0.000076398 0.000045101 -0.000009853 12 6 0.000001083 -0.000038551 0.000033770 13 6 0.000029136 0.000022386 0.000006521 14 6 -0.000134656 0.000041373 0.000022746 15 6 0.000054466 0.000025748 -0.000004315 16 6 0.000270389 0.000061839 0.000005440 17 6 0.000016686 0.000065517 0.000034238 18 6 -0.000028066 -0.000011549 -0.000020774 19 6 -0.000093717 -0.000003521 -0.000076779 20 6 -0.000054256 0.000003007 0.000036979 21 6 -0.000008723 -0.000004533 0.000027445 22 6 -0.000018584 0.000003406 0.000040863 23 6 0.000026087 0.000007998 0.000014533 24 6 0.000033742 -0.000009021 -0.000028534 25 6 0.000076502 -0.000033153 -0.000019907 26 6 -0.000029103 0.000022598 0.000042446 27 6 -0.000004830 0.000012261 -0.000019810 28 6 0.000040527 -0.000019156 0.000011669 29 6 -0.000066253 0.000021098 0.000012684 30 6 0.000017663 0.000007151 -0.000043475 31 6 0.000048182 -0.000046798 0.000042410 32 1 -0.000010581 -0.000005129 -0.000004768 33 1 -0.000002842 0.000006625 0.000019323 34 1 0.000034502 0.000094636 -0.000211849 35 1 -0.000019434 -0.000059039 -0.000008993 36 1 0.000019217 0.000019258 0.000017109 37 1 0.000009100 -0.000005298 0.000000972 38 1 -0.000010663 0.000006885 -0.000003745 39 1 -0.000000660 -0.000000016 -0.000008920 40 1 -0.000009461 0.000012246 0.000005538 41 1 0.000010933 -0.000005905 -0.000013337 42 1 0.000002673 0.000002536 -0.000006557 43 1 0.000002318 0.000000135 0.000008762 44 1 0.000007323 -0.000009926 -0.000008058 45 1 -0.000015692 0.000012157 -0.000017801 46 1 -0.000012014 -0.000007174 -0.000001804 47 1 0.000002245 0.000015818 0.000003230 48 1 -0.000001306 0.000006092 -0.000007872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270389 RMS 0.000051312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233833 RMS 0.000029287 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -5.02D-06 DEPred=-5.21D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 1.2846D-01 5.7339D-02 Trust test= 9.65D-01 RLast= 1.91D-02 DXMaxT set to 7.64D-02 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00245 0.00311 0.00330 0.00621 0.00801 Eigenvalues --- 0.00932 0.01160 0.01275 0.01556 0.01602 Eigenvalues --- 0.01791 0.01865 0.02052 0.02067 0.02078 Eigenvalues --- 0.02129 0.02138 0.02151 0.02173 0.02174 Eigenvalues --- 0.02175 0.02197 0.02204 0.02210 0.02225 Eigenvalues --- 0.02229 0.02235 0.02245 0.02255 0.02260 Eigenvalues --- 0.02357 0.02479 0.02487 0.02659 0.02967 Eigenvalues --- 0.03353 0.04468 0.04621 0.05021 0.05410 Eigenvalues --- 0.05553 0.05610 0.05854 0.05946 0.06151 Eigenvalues --- 0.06909 0.08214 0.08549 0.09602 0.12726 Eigenvalues --- 0.15694 0.15774 0.15933 0.15985 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16022 0.16149 0.17072 0.18193 Eigenvalues --- 0.18910 0.19210 0.21204 0.21849 0.22035 Eigenvalues --- 0.22391 0.22885 0.23283 0.23435 0.23661 Eigenvalues --- 0.23947 0.24275 0.24599 0.24941 0.24982 Eigenvalues --- 0.25008 0.25010 0.25122 0.25820 0.26213 Eigenvalues --- 0.27534 0.27805 0.29095 0.29961 0.30424 Eigenvalues --- 0.30821 0.32394 0.33400 0.34396 0.34459 Eigenvalues --- 0.34531 0.34593 0.34676 0.34794 0.35327 Eigenvalues --- 0.35414 0.35437 0.35449 0.35485 0.35491 Eigenvalues --- 0.35670 0.35799 0.35857 0.35943 0.36108 Eigenvalues --- 0.38612 0.39711 0.40923 0.41622 0.42341 Eigenvalues --- 0.42869 0.42964 0.45366 0.45870 0.46517 Eigenvalues --- 0.46624 0.46753 0.46904 0.47331 0.47638 Eigenvalues --- 0.47684 0.48000 0.48900 0.50724 0.52087 Eigenvalues --- 0.52373 0.53939 0.54381 0.56756 0.59386 Eigenvalues --- 0.63035 0.63853 1.25851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.21603550D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29451 -0.06640 0.09820 0.12474 -0.28207 RFO-DIIS coefs: 0.04535 -0.06316 -0.09315 -0.04766 -0.01036 Iteration 1 RMS(Cart)= 0.00319784 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28222 0.00010 -0.00022 0.00044 0.00022 3.28245 R2 3.24010 0.00002 0.00003 0.00001 0.00004 3.24014 R3 2.55934 -0.00000 0.00015 -0.00006 0.00009 2.55942 R4 2.54157 0.00000 -0.00016 0.00004 -0.00013 2.54144 R5 2.65355 -0.00002 -0.00017 0.00003 -0.00014 2.65341 R6 1.84887 -0.00023 -0.00006 -0.00043 -0.00049 1.84838 R7 2.55211 -0.00004 -0.00003 -0.00012 -0.00015 2.55196 R8 2.54277 0.00005 0.00012 0.00012 0.00024 2.54301 R9 2.73326 0.00001 -0.00018 0.00015 -0.00003 2.73323 R10 2.49794 -0.00003 0.00005 -0.00009 -0.00003 2.49790 R11 2.56646 0.00005 -0.00008 0.00017 0.00009 2.56655 R12 2.49922 -0.00008 -0.00007 -0.00017 -0.00024 2.49899 R13 2.46653 -0.00006 0.00006 -0.00008 -0.00002 2.46650 R14 2.60522 0.00003 -0.00012 0.00012 0.00001 2.60522 R15 2.19813 0.00007 -0.00005 0.00011 0.00005 2.19819 R16 2.04462 -0.00001 0.00001 -0.00006 -0.00005 2.04458 R17 2.04290 -0.00001 0.00003 -0.00007 -0.00004 2.04286 R18 2.93710 -0.00002 0.00002 0.00005 0.00007 2.93716 R19 2.06187 -0.00001 0.00004 -0.00010 -0.00006 2.06180 R20 2.06221 -0.00002 0.00010 -0.00016 -0.00006 2.06216 R21 2.95909 0.00001 -0.00002 0.00021 0.00019 2.95928 R22 2.88204 -0.00005 0.00028 -0.00019 0.00009 2.88213 R23 2.89985 -0.00002 0.00004 -0.00010 -0.00006 2.89979 R24 2.84301 -0.00002 -0.00009 0.00004 -0.00005 2.84296 R25 2.06625 -0.00002 0.00005 -0.00014 -0.00009 2.06616 R26 2.06453 -0.00000 0.00001 -0.00001 0.00001 2.06454 R27 2.06543 -0.00001 0.00000 -0.00009 -0.00009 2.06534 R28 2.06488 0.00001 -0.00001 0.00006 0.00005 2.06494 R29 2.59249 -0.00000 0.00006 -0.00002 0.00003 2.59252 R30 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R31 2.77670 0.00004 -0.00003 0.00013 0.00010 2.77680 R32 2.70048 -0.00004 0.00007 -0.00024 -0.00016 2.70032 R33 2.65171 0.00003 -0.00003 0.00018 0.00015 2.65186 R34 2.65048 0.00007 -0.00008 0.00034 0.00026 2.65074 R35 2.61766 -0.00000 -0.00004 -0.00006 -0.00010 2.61756 R36 2.05041 -0.00001 0.00002 -0.00005 -0.00003 2.05038 R37 2.65105 0.00004 -0.00001 0.00023 0.00022 2.65127 R38 2.04968 -0.00000 0.00002 -0.00000 0.00002 2.04970 R39 2.64923 0.00003 -0.00005 0.00016 0.00011 2.64934 R40 2.61953 -0.00001 -0.00001 -0.00008 -0.00009 2.61943 R41 2.04993 0.00000 0.00002 0.00003 0.00005 2.04998 R42 2.04887 -0.00001 0.00001 -0.00003 -0.00002 2.04884 R43 2.63796 0.00003 -0.00004 0.00009 0.00005 2.63802 R44 2.63975 -0.00008 0.00006 -0.00019 -0.00014 2.63961 R45 2.62038 -0.00001 0.00007 0.00000 0.00007 2.62045 R46 2.04609 0.00001 -0.00003 0.00004 0.00001 2.04610 R47 2.61967 0.00004 -0.00004 0.00016 0.00012 2.61979 R48 2.62947 -0.00003 0.00003 -0.00010 -0.00008 2.62939 R49 2.04876 0.00001 -0.00001 0.00004 0.00003 2.04879 R50 2.61852 0.00002 -0.00007 0.00006 -0.00001 2.61851 R51 2.04928 -0.00001 0.00001 -0.00003 -0.00001 2.04927 A1 1.56452 -0.00002 0.00002 -0.00003 -0.00001 1.56451 A2 1.85519 -0.00001 0.00062 -0.00035 0.00027 1.85546 A3 1.91322 0.00006 -0.00016 0.00040 0.00023 1.91346 A4 2.11250 -0.00009 0.00050 -0.00069 -0.00018 2.11231 A5 2.25709 0.00003 -0.00029 0.00027 -0.00002 2.25707 A6 1.78811 -0.00010 0.00025 -0.00066 -0.00041 1.78771 A7 1.78510 -0.00006 0.00023 -0.00048 -0.00025 1.78485 A8 1.96058 0.00000 -0.00009 -0.00005 -0.00014 1.96044 A9 2.00987 0.00010 -0.00028 0.00071 0.00044 2.01030 A10 2.12162 -0.00005 0.00012 -0.00041 -0.00029 2.12133 A11 2.15167 -0.00005 0.00016 -0.00031 -0.00014 2.15153 A12 1.92847 -0.00000 -0.00004 0.00003 -0.00001 1.92846 A13 2.14622 -0.00000 0.00006 -0.00008 -0.00002 2.14620 A14 2.20843 0.00000 -0.00001 0.00004 0.00003 2.20847 A15 1.96936 -0.00002 0.00023 -0.00015 0.00007 1.96944 A16 1.89730 0.00000 -0.00029 0.00030 0.00001 1.89731 A17 1.85883 0.00002 0.00033 0.00005 0.00039 1.85921 A18 1.92928 0.00000 -0.00027 0.00015 -0.00012 1.92916 A19 1.91180 -0.00000 -0.00000 -0.00016 -0.00016 1.91164 A20 1.89470 -0.00000 0.00002 -0.00021 -0.00018 1.89452 A21 1.91698 0.00002 0.00008 0.00019 0.00027 1.91725 A22 1.92615 -0.00002 0.00012 -0.00030 -0.00018 1.92597 A23 1.87241 -0.00000 0.00010 -0.00003 0.00007 1.87247 A24 1.90628 0.00000 -0.00015 0.00015 0.00000 1.90628 A25 1.91543 -0.00002 0.00003 -0.00009 -0.00006 1.91537 A26 1.92644 0.00002 -0.00018 0.00008 -0.00010 1.92635 A27 1.94792 -0.00003 0.00014 -0.00056 -0.00042 1.94750 A28 1.92876 -0.00005 0.00017 -0.00066 -0.00049 1.92828 A29 1.88358 0.00005 -0.00026 0.00087 0.00061 1.88419 A30 1.91011 0.00006 -0.00028 0.00054 0.00025 1.91036 A31 1.90198 -0.00002 0.00012 -0.00023 -0.00010 1.90187 A32 1.89027 -0.00000 0.00012 0.00005 0.00016 1.89043 A33 1.92473 0.00002 -0.00014 0.00019 0.00004 1.92478 A34 1.92572 -0.00002 0.00007 -0.00022 -0.00015 1.92556 A35 1.93124 -0.00000 0.00011 -0.00004 0.00007 1.93131 A36 1.89616 -0.00000 -0.00003 0.00002 -0.00000 1.89616 A37 1.89614 -0.00000 -0.00010 0.00011 0.00001 1.89615 A38 1.88895 0.00001 0.00009 -0.00006 0.00003 1.88898 A39 1.98193 0.00000 0.00008 -0.00003 0.00005 1.98198 A40 2.14420 -0.00007 0.00045 -0.00037 0.00008 2.14428 A41 2.15672 0.00007 -0.00052 0.00039 -0.00013 2.15659 A42 1.92810 -0.00000 -0.00009 0.00000 -0.00009 1.92801 A43 2.10532 0.00002 -0.00005 0.00011 0.00006 2.10539 A44 2.24950 -0.00002 0.00015 -0.00014 0.00001 2.24951 A45 1.98955 0.00001 0.00008 0.00011 0.00020 1.98975 A46 2.08883 0.00001 -0.00012 0.00002 -0.00010 2.08873 A47 2.20471 -0.00002 0.00003 -0.00013 -0.00009 2.20462 A48 2.11492 0.00002 0.00004 0.00002 0.00006 2.11498 A49 2.09374 -0.00002 -0.00003 -0.00012 -0.00015 2.09359 A50 2.07452 0.00000 -0.00001 0.00011 0.00010 2.07462 A51 2.10882 -0.00000 0.00001 -0.00007 -0.00006 2.10876 A52 2.09861 0.00001 -0.00003 0.00014 0.00011 2.09872 A53 2.07560 -0.00000 0.00002 -0.00007 -0.00005 2.07556 A54 2.09034 -0.00001 0.00005 -0.00014 -0.00009 2.09024 A55 2.09905 -0.00001 0.00007 -0.00015 -0.00008 2.09897 A56 2.09375 0.00002 -0.00012 0.00029 0.00018 2.09393 A57 2.09413 -0.00001 0.00003 -0.00012 -0.00009 2.09404 A58 2.09542 -0.00002 0.00009 -0.00021 -0.00011 2.09531 A59 2.09363 0.00003 -0.00012 0.00033 0.00020 2.09383 A60 2.09009 -0.00002 0.00011 -0.00025 -0.00014 2.08995 A61 2.09369 0.00002 -0.00012 0.00027 0.00016 2.09385 A62 2.09940 0.00000 0.00001 -0.00003 -0.00002 2.09938 A63 2.10893 0.00000 -0.00004 0.00003 -0.00001 2.10892 A64 2.08334 -0.00002 -0.00001 -0.00001 -0.00002 2.08332 A65 2.09087 0.00001 0.00005 -0.00001 0.00004 2.09091 A66 2.09989 0.00005 -0.00006 0.00029 0.00022 2.10011 A67 2.14158 -0.00005 0.00009 -0.00023 -0.00014 2.14143 A68 2.04165 -0.00000 -0.00002 -0.00005 -0.00007 2.04158 A69 2.09502 0.00000 0.00003 0.00002 0.00005 2.09507 A70 2.08678 0.00002 -0.00014 0.00013 -0.00002 2.08676 A71 2.10139 -0.00002 0.00011 -0.00015 -0.00004 2.10135 A72 2.06956 -0.00001 0.00008 -0.00005 0.00003 2.06959 A73 2.07631 0.00002 -0.00003 0.00012 0.00009 2.07640 A74 2.13732 -0.00001 -0.00005 -0.00007 -0.00012 2.13720 A75 2.06184 -0.00000 0.00002 0.00005 0.00007 2.06191 A76 2.10179 -0.00000 -0.00008 -0.00002 -0.00010 2.10169 A77 2.11956 0.00000 0.00005 -0.00002 0.00003 2.11959 A78 2.08282 -0.00000 0.00001 -0.00007 -0.00007 2.08276 A79 2.11896 0.00001 0.00004 0.00004 0.00008 2.11904 A80 2.08140 -0.00000 -0.00004 0.00003 -0.00001 2.08139 A81 2.08310 -0.00003 0.00007 -0.00018 -0.00011 2.08299 A82 2.05236 0.00001 -0.00008 0.00005 -0.00002 2.05233 A83 2.14772 0.00002 0.00000 0.00013 0.00013 2.14786 A84 3.14147 0.00000 0.00067 -0.00047 0.00020 3.14167 A85 3.14256 -0.00005 0.00008 -0.00142 -0.00133 3.14123 D1 -0.00004 0.00006 -0.00066 0.00278 0.00213 0.00209 D2 3.11469 0.00005 -0.00024 0.00249 0.00225 3.11695 D3 0.00778 -0.00006 0.00042 -0.00249 -0.00207 0.00571 D4 -3.11136 -0.00003 0.00051 -0.00154 -0.00103 -3.11239 D5 1.28090 0.00001 0.00047 0.00042 0.00089 1.28179 D6 -0.82179 0.00001 0.00053 0.00030 0.00083 -0.82096 D7 -2.92129 0.00000 0.00061 0.00039 0.00101 -2.92028 D8 0.00155 -0.00000 -0.00022 0.00006 -0.00016 0.00139 D9 3.11646 -0.00001 0.00134 -0.00049 0.00085 3.11731 D10 -0.00231 0.00000 0.00044 0.00014 0.00057 -0.00174 D11 -3.13264 0.00001 -0.00038 0.00053 0.00015 -3.13249 D12 -3.11434 0.00001 -0.00131 0.00076 -0.00055 -3.11490 D13 0.03851 0.00001 -0.00213 0.00115 -0.00098 0.03754 D14 -1.55844 0.00001 0.00216 0.00096 0.00312 -1.55532 D15 2.57813 0.00002 0.00256 0.00065 0.00322 2.58134 D16 0.53969 0.00001 0.00251 0.00071 0.00322 0.54291 D17 1.55065 0.00001 0.00407 0.00030 0.00437 1.55502 D18 -0.59596 0.00002 0.00447 -0.00001 0.00446 -0.59150 D19 -2.63440 0.00001 0.00442 0.00005 0.00446 -2.62994 D20 -0.00035 0.00000 -0.00006 -0.00024 -0.00029 -0.00065 D21 3.13361 0.00000 0.00016 0.00010 0.00027 3.13388 D22 -0.00097 -0.00000 0.00031 0.00032 0.00062 -0.00035 D23 -3.13479 -0.00000 0.00008 -0.00003 0.00005 -3.13474 D24 0.00193 0.00000 -0.00043 -0.00026 -0.00069 0.00123 D25 3.13176 -0.00001 0.00042 -0.00068 -0.00025 3.13151 D26 -0.00777 -0.00005 0.00071 -0.00226 -0.00156 -0.00933 D27 -3.12228 -0.00004 0.00027 -0.00196 -0.00169 -3.12397 D28 0.01411 0.00000 -0.00038 0.00029 -0.00009 0.01402 D29 -3.14148 0.00001 -0.00067 0.00100 0.00033 -3.14116 D30 0.92767 0.00001 0.00135 -0.00041 0.00095 0.92862 D31 3.04235 -0.00000 0.00146 -0.00056 0.00089 3.04325 D32 -1.12676 0.00001 0.00116 -0.00043 0.00074 -1.12602 D33 3.05637 0.00001 0.00094 -0.00001 0.00093 3.05730 D34 -1.11213 -0.00001 0.00104 -0.00017 0.00088 -1.11125 D35 1.00194 0.00001 0.00075 -0.00003 0.00072 1.00266 D36 -1.13979 0.00000 0.00079 -0.00027 0.00052 -1.13927 D37 0.97490 -0.00001 0.00090 -0.00043 0.00047 0.97537 D38 3.08897 0.00000 0.00060 -0.00029 0.00031 3.08928 D39 -1.05972 -0.00001 0.00038 0.00043 0.00081 -1.05891 D40 1.07014 0.00001 0.00023 0.00028 0.00051 1.07065 D41 3.13408 0.00001 0.00031 0.00048 0.00079 3.13487 D42 3.11438 -0.00002 0.00030 0.00029 0.00058 3.11496 D43 -1.03895 -0.00000 0.00015 0.00013 0.00028 -1.03867 D44 1.02499 -0.00000 0.00023 0.00034 0.00057 1.02555 D45 1.00701 -0.00001 0.00047 0.00026 0.00072 1.00773 D46 3.13687 0.00001 0.00032 0.00010 0.00042 3.13729 D47 -1.08238 0.00001 0.00040 0.00031 0.00071 -1.08167 D48 -0.01084 -0.00001 -0.00069 0.00050 -0.00018 -0.01102 D49 -3.13911 -0.00001 -0.00094 0.00001 -0.00094 -3.14005 D50 2.07115 0.00001 -0.00052 0.00066 0.00015 2.07130 D51 -1.05712 0.00001 -0.00077 0.00016 -0.00061 -1.05773 D52 -2.11015 0.00001 -0.00079 0.00084 0.00005 -2.11010 D53 1.04476 0.00001 -0.00105 0.00034 -0.00071 1.04406 D54 1.00756 -0.00002 -0.00043 0.00081 0.00038 1.00794 D55 3.10237 -0.00002 -0.00051 0.00082 0.00031 3.10268 D56 -1.09079 -0.00002 -0.00029 0.00058 0.00029 -1.09050 D57 -1.13301 0.00003 -0.00054 0.00165 0.00110 -1.13191 D58 0.96181 0.00003 -0.00063 0.00165 0.00103 0.96284 D59 3.05183 0.00002 -0.00040 0.00141 0.00101 3.05284 D60 3.08606 0.00001 -0.00059 0.00141 0.00082 3.08687 D61 -1.10231 0.00001 -0.00067 0.00142 0.00074 -1.10157 D62 0.98771 -0.00000 -0.00045 0.00118 0.00073 0.98843 D63 2.37137 0.00001 -0.00312 -0.00026 -0.00338 2.36799 D64 -0.79977 -0.00000 -0.00265 -0.00059 -0.00324 -0.80301 D65 -1.75988 -0.00002 -0.00303 -0.00104 -0.00406 -1.76394 D66 1.35217 -0.00004 -0.00256 -0.00136 -0.00392 1.34825 D67 0.31153 -0.00002 -0.00297 -0.00098 -0.00395 0.30758 D68 -2.85962 -0.00003 -0.00250 -0.00130 -0.00380 -2.86342 D69 -0.01386 0.00004 -0.00012 0.00180 0.00168 -0.01218 D70 -3.14036 0.00003 0.00020 0.00104 0.00123 -3.13912 D71 3.10290 0.00001 -0.00022 0.00075 0.00053 3.10343 D72 -0.02359 0.00000 0.00009 -0.00001 0.00008 -0.02351 D73 2.86238 0.00001 0.00083 0.00051 0.00134 2.86372 D74 -0.28020 0.00001 0.00063 0.00077 0.00140 -0.27880 D75 -0.29509 0.00002 0.00050 0.00131 0.00181 -0.29328 D76 2.84551 0.00002 0.00030 0.00157 0.00187 2.84739 D77 3.13065 -0.00000 -0.00021 0.00007 -0.00014 3.13051 D78 -0.02980 0.00000 -0.00019 0.00021 0.00002 -0.02977 D79 -0.00996 -0.00000 -0.00001 -0.00019 -0.00020 -0.01017 D80 3.11278 -0.00000 0.00001 -0.00005 -0.00004 3.11274 D81 -3.13385 0.00000 0.00020 -0.00010 0.00010 -3.13375 D82 -0.00128 0.00000 0.00020 0.00002 0.00022 -0.00106 D83 0.00677 0.00000 0.00000 0.00016 0.00016 0.00693 D84 3.13935 0.00001 0.00001 0.00027 0.00028 3.13962 D85 0.00641 0.00000 -0.00001 0.00008 0.00007 0.00648 D86 3.13843 0.00000 0.00005 0.00009 0.00014 3.13857 D87 -3.11657 -0.00000 -0.00003 -0.00006 -0.00009 -3.11667 D88 0.01545 -0.00000 0.00003 -0.00005 -0.00002 0.01543 D89 3.13841 0.00000 0.00011 0.00007 0.00019 3.13860 D90 0.00044 0.00000 0.00004 0.00007 0.00011 0.00054 D91 0.00636 0.00000 0.00005 0.00006 0.00012 0.00648 D92 -3.13161 0.00000 -0.00002 0.00006 0.00004 -3.13158 D93 -3.14155 -0.00000 -0.00012 -0.00011 -0.00023 3.14141 D94 0.00390 -0.00000 -0.00011 -0.00006 -0.00017 0.00373 D95 -0.00358 -0.00000 -0.00004 -0.00011 -0.00015 -0.00373 D96 -3.14131 -0.00000 -0.00004 -0.00005 -0.00009 -3.14140 D97 -0.00009 0.00000 0.00002 -0.00001 0.00001 -0.00008 D98 -3.13263 -0.00000 0.00002 -0.00013 -0.00010 -3.13273 D99 3.13763 -0.00000 0.00002 -0.00006 -0.00005 3.13758 D100 0.00509 -0.00000 0.00001 -0.00018 -0.00016 0.00493 D101 -3.12863 -0.00000 -0.00022 -0.00027 -0.00049 -3.12912 D102 0.01363 -0.00000 -0.00038 -0.00004 -0.00042 0.01321 D103 0.00039 -0.00000 0.00002 0.00020 0.00022 0.00061 D104 -3.14054 0.00000 -0.00014 0.00043 0.00029 -3.14025 D105 -0.01031 0.00001 0.00017 0.00057 0.00073 -0.00958 D106 3.12907 0.00000 0.00020 0.00023 0.00043 3.12950 D107 -3.13900 0.00001 -0.00008 0.00008 -0.00000 -3.13900 D108 0.00038 0.00000 -0.00004 -0.00026 -0.00030 0.00008 D109 3.14070 0.00000 0.00002 -0.00003 -0.00001 3.14069 D110 -0.00083 -0.00000 0.00004 -0.00011 -0.00006 -0.00090 D111 -0.00156 -0.00000 0.00018 -0.00026 -0.00008 -0.00164 D112 3.14009 -0.00000 0.00020 -0.00034 -0.00013 3.13996 D113 -3.14105 0.00000 -0.00006 -0.00003 -0.00009 -3.14114 D114 0.00069 -0.00000 0.00001 -0.00007 -0.00006 0.00063 D115 0.00049 0.00000 -0.00008 0.00004 -0.00004 0.00045 D116 -3.14097 0.00000 -0.00001 0.00001 -0.00000 -3.14097 D117 0.00028 -0.00000 0.00006 -0.00009 -0.00003 0.00025 D118 -3.14064 -0.00000 0.00010 -0.00011 -0.00001 -3.14065 D119 -3.14146 -0.00000 -0.00001 -0.00005 -0.00006 -3.14152 D120 0.00081 -0.00000 0.00003 -0.00007 -0.00004 0.00077 D121 3.13869 -0.00000 0.00004 -0.00013 -0.00009 3.13861 D122 -0.00072 0.00000 0.00001 0.00020 0.00021 -0.00052 D123 -0.00355 -0.00000 0.00000 -0.00011 -0.00011 -0.00367 D124 3.14021 0.00000 -0.00004 0.00022 0.00018 3.14040 Item Value Threshold Converged? Maximum Force 0.000234 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.019008 0.000006 NO RMS Displacement 0.003198 0.000004 NO Predicted change in Energy=-1.093148D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968475 7.971101 6.696338 2 9 0 -1.993235 10.817838 2.790530 3 9 0 2.391130 9.345648 -0.041322 4 8 0 1.082369 8.426290 4.480381 5 7 0 1.112420 11.211486 5.092794 6 7 0 2.125756 10.936735 5.942113 7 7 0 2.684812 12.646691 4.569853 8 7 0 -0.490065 7.380727 6.491286 9 7 0 3.770078 4.209705 11.972852 10 6 0 3.041146 11.822437 5.588790 11 6 0 1.463006 12.228812 4.284673 12 6 0 -0.109447 10.437844 5.114971 13 6 0 -0.053939 9.195510 4.182603 14 6 0 -1.354084 8.345004 4.379006 15 6 0 -1.373025 7.120965 3.453765 16 6 0 -1.477209 7.894177 5.809004 17 6 0 -2.185548 7.271178 8.051700 18 6 0 -0.864931 7.028423 7.770335 19 6 0 2.983750 4.689291 11.262366 20 6 0 0.123759 6.434073 8.680514 21 6 0 -0.109143 6.367201 10.062741 22 6 0 0.822256 5.793551 10.912492 23 6 0 2.018052 5.278780 10.389545 24 6 0 2.266391 5.347021 9.011433 25 6 0 1.325115 5.919998 8.170545 26 6 0 0.071513 9.646051 2.730922 27 6 0 1.187892 9.284714 1.974688 28 6 0 1.302900 9.710035 0.659862 29 6 0 0.339520 10.494608 0.044826 30 6 0 -0.779003 10.862009 0.786416 31 6 0 -0.891927 10.436811 2.100378 32 1 0 3.998215 11.878076 6.090311 33 1 0 0.806342 12.630239 3.525539 34 1 0 0.896120 7.978584 5.329848 35 1 0 -2.211737 8.981241 4.144305 36 1 0 -2.736073 7.060444 8.957380 37 1 0 -1.018721 6.782036 10.484446 38 1 0 0.634129 5.749201 11.979787 39 1 0 3.190904 4.948839 8.607045 40 1 0 1.512609 5.965803 7.103661 41 1 0 1.960059 8.671226 2.421605 42 1 0 0.462832 10.808148 -0.985666 43 1 0 -1.565201 11.473802 0.357951 44 1 0 -0.940405 11.088012 4.837119 45 1 0 -0.252658 10.113321 6.146956 46 1 0 -0.493680 6.497693 3.632246 47 1 0 -2.268737 6.521614 3.635355 48 1 0 -1.375189 7.430020 2.405665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.930552 0.000000 3 F 8.718418 5.423042 0.000000 4 O 4.639720 4.246697 4.796235 0.000000 5 N 5.452078 3.885932 5.610311 2.851889 0.000000 6 N 5.942645 5.187745 6.197053 3.086689 1.350438 7 N 7.638242 5.328679 5.678562 4.515265 2.192190 8 N 2.555994 5.269616 7.405212 2.758530 4.381604 9 N 9.348678 12.696387 13.138485 9.007802 10.169724 10 C 7.223226 5.846748 6.185075 4.074210 2.083088 11 C 6.601686 4.021059 5.280936 3.826534 1.345705 12 C 4.093847 3.015971 5.833793 2.422701 1.446366 13 C 4.038881 2.886293 4.882873 1.404125 2.500600 14 C 2.848875 3.007769 5.879389 2.439916 3.848358 15 C 3.712475 3.806759 5.597652 2.964249 5.059270 16 C 1.736995 4.233824 7.162202 2.932546 4.268920 17 C 1.714606 6.347889 9.526091 4.976734 5.929397 18 C 2.543031 6.358553 8.774591 4.070603 5.345761 19 C 8.188276 11.580219 12.239535 7.973439 9.170852 20 C 3.982627 7.641398 9.470410 4.746470 6.055812 21 C 4.699036 8.731725 10.826569 6.068137 7.046963 22 C 6.073493 9.956742 11.621738 6.954928 7.956576 23 C 6.764157 10.223337 11.201857 6.760218 8.004546 24 C 6.296767 9.315250 9.897320 5.604841 7.146981 25 C 4.981487 7.996551 8.961374 4.467408 6.125164 26 C 5.269869 2.374831 3.627147 2.360139 3.018693 27 C 6.426114 3.624312 2.348572 2.650759 3.666160 28 C 7.596551 4.078172 1.344872 4.036459 4.684178 29 C 7.845606 3.617335 2.353005 4.950142 5.156865 30 C 6.933853 2.343669 3.610297 4.800293 4.716407 31 C 5.613789 1.354389 4.068904 3.688422 3.684030 32 H 8.010399 6.921714 6.825894 4.796755 3.125251 33 H 6.783124 3.415064 5.101234 4.319849 2.136078 34 H 4.099078 4.780990 5.740504 0.978122 3.248790 35 H 2.847087 2.292060 6.232067 3.357388 4.113836 36 H 2.448595 7.259466 10.605989 6.040658 6.853982 37 H 4.423254 8.742638 11.357419 6.570155 7.296006 38 H 6.769817 10.818344 12.669986 7.975513 8.803181 39 H 7.121995 9.754604 9.734774 5.793785 7.476016 40 H 4.926179 7.378095 7.952731 3.622251 5.632134 41 H 6.561552 4.513600 2.589725 2.251420 3.782415 42 H 8.878958 4.504667 2.597889 5.994560 6.126363 43 H 7.376533 2.555571 4.510101 5.769868 5.445842 44 H 4.157512 2.317320 6.159070 3.362089 2.072367 45 H 3.502369 3.845978 6.773014 2.721367 2.044668 46 H 4.205259 4.649817 5.470656 2.631112 5.189663 47 H 3.458361 4.387160 6.573240 3.946108 5.962487 48 H 4.608818 3.465171 4.882882 3.366986 5.263872 6 7 8 9 10 6 N 0.000000 7 N 2.262652 0.000000 8 N 4.448517 6.442214 0.000000 9 N 9.182948 11.276743 7.632284 0.000000 10 C 1.321834 1.358161 5.745671 9.961992 0.000000 11 C 2.203590 1.322407 5.673408 11.346222 2.087196 12 C 2.434993 3.603338 3.374178 10.043453 3.473879 13 C 3.298305 4.422825 2.968781 10.008463 4.296238 14 C 4.611904 5.903695 2.477517 10.051082 5.733600 15 C 5.743992 6.945887 3.173898 10.368307 6.793164 16 C 4.717652 6.437725 1.305218 8.893952 5.991265 17 C 6.039371 8.046105 2.306849 7.759995 7.355149 18 C 5.249906 7.376225 1.378626 6.862189 6.557374 19 C 8.250564 10.401890 6.486480 1.163230 9.114524 20 C 5.637446 7.877382 2.462854 5.392860 6.863262 21 C 6.546372 8.798295 3.731973 4.832356 7.726588 22 C 7.270222 9.521750 4.877332 3.510354 8.343425 23 C 7.197479 9.412731 5.089720 2.592176 8.180063 24 C 6.378511 8.554993 4.252664 3.510636 7.365171 25 C 5.547484 7.749978 2.872022 4.833269 6.667009 26 C 4.024615 4.383473 4.425766 11.342245 4.660770 27 C 4.398775 4.503170 5.180769 11.505941 4.789187 28 C 5.484894 5.081502 6.530384 12.818906 5.637204 29 C 6.177710 5.532425 7.207032 13.912100 6.308521 30 C 5.918143 5.431160 6.689421 13.787082 6.211179 31 C 4.910730 4.875955 5.364813 12.568886 5.436731 32 H 2.100997 2.151183 6.366442 9.667484 1.081943 33 H 3.232436 2.149305 6.167147 12.290086 3.147046 34 H 3.261522 5.056504 1.904699 8.160489 4.409466 35 H 5.086248 6.131298 3.321765 10.946954 6.144242 36 H 6.910488 8.935465 3.350933 7.716851 8.209765 37 H 6.912456 9.115522 4.072251 5.636029 8.115147 38 H 8.098702 10.328978 5.835180 3.493461 9.139080 39 H 6.640128 8.707008 4.892856 3.494341 7.508571 40 H 5.141528 7.240754 2.527393 5.647041 6.239505 41 H 4.189745 4.576523 4.922479 10.696152 4.596731 42 H 7.125727 6.259492 8.280100 14.913099 7.134421 43 H 6.715241 6.097409 7.451643 14.701640 6.978656 44 H 3.262705 3.955137 4.084488 10.973534 4.117904 45 H 2.525238 4.187356 2.764415 9.218251 3.752569 46 H 5.648187 6.985134 2.992303 9.642626 6.684007 47 H 6.642740 7.932686 3.472476 10.551116 7.753031 48 H 6.087703 6.955643 4.180691 11.330281 6.994971 11 12 13 14 15 11 C 0.000000 12 C 2.523801 0.000000 13 C 3.393003 1.554280 0.000000 14 C 4.798840 2.543766 1.565985 0.000000 15 C 5.901151 3.918919 2.564162 1.534504 0.000000 16 C 5.455045 2.970302 2.522765 1.504427 2.481101 17 C 7.216687 4.791904 4.818373 3.915753 4.671591 18 C 6.679310 4.387011 4.269168 3.670664 4.347355 19 C 10.384856 8.966838 8.925055 8.919736 9.266541 20 C 7.395674 5.366345 5.280938 4.933422 5.480063 21 C 8.379511 6.407071 6.525213 6.145440 6.770829 22 C 9.260191 7.486573 7.591604 7.343896 7.887578 23 C 9.267173 7.678758 7.626274 7.543184 7.937134 24 C 8.387296 6.836922 6.596393 6.599631 6.876038 25 C 7.410813 5.639630 5.341764 5.237798 5.565095 26 C 3.319796 2.518606 1.525157 2.537958 2.997542 27 C 3.752257 3.588060 2.534756 3.622905 3.664392 28 C 4.416914 4.729951 3.809915 4.770210 4.655078 29 C 4.716565 5.090301 4.354729 5.125837 5.092655 30 C 4.374078 4.400524 3.851885 4.424108 4.632820 31 C 3.678060 3.114490 2.564900 3.127521 3.613578 32 H 3.132192 4.460767 5.220677 6.637640 7.644063 33 H 1.081035 2.858594 3.601275 4.874329 5.925107 34 H 4.413410 2.665576 1.923458 2.470179 3.066629 35 H 4.906135 2.735600 2.168748 1.093366 2.154278 36 H 8.135016 5.750660 5.877996 4.951919 5.670215 37 H 8.617628 6.559189 6.816809 6.311239 7.047757 38 H 10.093918 8.346375 8.552576 8.274241 8.865859 39 H 8.640980 7.294934 6.938221 7.075816 7.218301 40 H 6.868365 5.156074 4.627921 4.615439 4.794061 41 H 4.046542 3.828579 2.726202 3.862821 3.818129 42 H 5.549335 6.138600 5.438627 6.176404 6.055926 43 H 5.015897 5.081502 4.701328 5.099296 5.344921 44 H 2.717168 1.091060 2.189927 2.811600 4.223541 45 H 3.299531 1.091246 2.177280 2.732349 4.178839 46 H 6.090977 4.227398 2.788275 2.170370 1.092506 47 H 6.849791 4.710483 3.514900 2.171257 1.092930 48 H 5.883403 4.241397 2.831989 2.175250 1.092719 16 17 18 19 20 16 C 0.000000 17 C 2.433014 0.000000 18 C 2.229626 1.371905 0.000000 19 C 7.740194 6.610306 5.698962 0.000000 20 C 3.597301 2.535557 1.469417 4.229630 0.000000 21 C 4.722027 3.028682 2.502710 3.717589 1.403306 22 C 5.978776 4.406177 3.774210 2.452317 2.424849 23 C 6.327599 5.206286 4.270024 1.428946 2.800685 24 C 5.545998 4.944009 3.764654 2.452328 2.425296 25 C 4.162604 3.763583 2.486981 3.718208 1.402710 26 C 3.865514 6.248602 5.755397 10.287669 6.761448 27 C 4.872200 7.236332 6.549386 10.516843 7.363873 28 C 6.126991 8.529746 7.902491 11.851001 8.743750 29 C 6.579399 8.993136 8.552697 12.904528 9.545134 30 C 5.875535 8.225375 7.967364 12.728169 9.096064 31 C 4.534474 6.863885 6.615606 11.488990 7.768637 32 H 6.777231 7.956725 7.070488 8.913917 7.166430 33 H 5.732286 7.626079 7.224388 11.298595 8.089015 34 H 2.422686 4.171999 3.155960 7.097353 3.769485 35 H 2.119543 4.265294 4.333067 9.802077 5.702613 36 H 3.491721 1.080621 2.216139 6.606944 2.940686 37 H 4.827714 2.742079 2.729607 4.583068 2.163448 38 H 6.865656 5.069206 4.647911 2.675597 3.408039 39 H 6.188322 5.882847 4.634064 2.676006 3.408620 40 H 3.785997 4.034742 2.688180 4.592229 2.152823 41 H 4.888056 7.130509 6.268037 9.750016 6.895708 42 H 7.643464 10.059725 9.628958 13.921557 10.615203 43 H 6.521919 8.788666 8.671517 13.624566 9.875044 44 H 3.381317 5.143165 5.008964 9.880609 6.128889 45 H 2.557017 3.929617 3.539326 8.127844 4.483020 46 H 2.766907 4.795026 4.188470 8.577970 5.086284 47 H 2.689832 4.480275 4.396087 9.440197 5.584382 48 H 3.436360 5.706104 5.403825 10.244662 6.527824 21 22 23 24 25 21 C 0.000000 22 C 1.385155 0.000000 23 C 2.411726 1.402994 0.000000 24 C 2.790910 2.428773 1.401971 0.000000 25 C 2.416090 2.790543 2.411491 1.386145 0.000000 26 C 8.033621 9.074330 9.028653 7.921109 6.711519 27 C 8.695446 9.602408 9.356628 8.135377 7.051864 28 C 10.078817 10.985731 10.715139 9.471692 8.412801 29 C 10.844141 11.850701 11.706218 10.517153 9.376873 30 C 10.329676 11.436376 11.454957 10.360522 9.131053 31 C 8.976286 10.107009 10.187422 9.145689 7.884402 32 H 7.938535 8.388181 8.121279 7.361171 6.853578 33 H 9.099383 10.065169 10.130487 9.234286 8.177563 34 H 5.099743 5.995476 5.843647 4.728302 3.534313 35 H 6.803087 8.073093 8.402521 7.546530 6.171801 36 H 2.933116 4.253139 5.275143 5.288042 4.291034 37 H 1.085014 2.132961 3.389805 3.875693 3.404528 38 H 2.146961 1.084655 2.159955 3.411327 3.875172 39 H 3.875708 3.411615 2.159108 1.084805 2.148221 40 H 3.398140 3.874719 3.394777 2.142586 1.084201 41 H 8.244822 9.037188 8.660261 7.387152 6.404898 42 H 11.921261 12.916716 12.743157 11.533375 10.415073 43 H 11.062568 12.221437 12.322779 11.273921 10.011757 44 H 7.091134 8.249149 8.563241 7.788930 6.553829 45 H 5.421013 6.521210 6.821178 6.104789 4.916119 46 H 6.443304 7.431654 7.311336 6.154486 4.923200 47 H 6.782254 7.939838 8.095695 7.130867 5.817701 48 H 7.833471 8.937164 8.937800 7.825354 6.542602 26 27 28 29 30 26 C 0.000000 27 C 1.395978 0.000000 28 C 2.410332 1.386684 0.000000 29 C 2.829662 2.430626 1.386335 0.000000 30 C 2.446024 2.787207 2.382726 1.391414 0.000000 31 C 1.396820 2.380918 2.724070 2.396893 1.385655 32 H 5.629068 5.617988 6.438548 7.200550 7.210097 33 H 3.174392 3.707189 4.121440 4.110256 3.625293 34 H 3.196066 3.612230 4.997216 5.879765 5.635863 35 H 2.766380 4.044356 5.002516 5.060131 4.106755 36 H 7.303197 8.312813 9.601169 10.034259 9.222075 37 H 8.337166 9.140487 10.511211 11.163049 10.524040 38 H 10.052039 10.625841 12.011501 12.847138 12.386658 39 H 8.143907 8.173128 9.454695 10.592333 10.577711 40 H 5.894220 6.117759 7.455588 8.468374 8.314559 41 H 2.147689 1.082749 2.148190 3.405869 3.869862 42 H 3.913646 3.407383 2.149263 1.084172 2.164563 43 H 3.413282 3.871106 3.380537 2.164447 1.084426 44 H 2.745778 3.996878 4.937683 4.995638 4.060211 45 H 3.463050 4.491057 5.717570 6.142641 5.438103 46 H 3.323249 3.652761 4.730952 5.434991 5.217989 47 H 4.007104 4.726607 5.637036 5.956474 5.401369 48 H 2.666371 3.192963 3.926635 4.231487 3.841348 31 32 33 34 35 31 C 0.000000 32 H 6.473817 0.000000 33 H 3.118706 4.163155 0.000000 34 H 4.435027 5.040569 4.990139 0.000000 35 H 2.835176 7.123349 4.775653 3.474134 0.000000 36 H 7.862519 8.762436 8.548462 5.214863 5.208654 37 H 9.146915 8.393312 9.271392 5.627452 6.815950 38 H 11.041071 9.141450 10.901956 7.018580 8.940906 39 H 9.440554 7.416200 9.513766 5.018507 8.084852 40 H 7.127731 6.493080 7.597136 2.752773 5.632176 41 H 3.369615 5.281796 4.268901 3.173263 4.524123 42 H 3.390713 7.982051 4.877396 6.933967 6.066920 43 H 2.136515 7.998436 4.122520 6.557012 4.579012 44 H 2.813568 5.156031 2.673916 3.644743 2.556318 45 H 4.109514 4.602987 3.785259 2.558213 3.021623 46 H 4.245217 7.427497 6.269733 2.646967 3.062994 47 H 4.424989 8.601928 6.839844 3.874324 2.512378 48 H 3.060642 7.888934 5.749389 3.743075 2.475675 36 37 38 39 40 36 H 0.000000 37 H 2.314896 0.000000 38 H 4.713021 2.456564 0.000000 39 H 6.301640 4.960462 4.307327 0.000000 40 H 4.762962 4.301578 4.959359 2.472055 0.000000 41 H 8.207596 8.800657 10.082418 7.323306 5.425972 42 H 11.096957 12.246144 13.918522 11.566935 9.486177 43 H 9.736469 11.173952 13.140592 11.543102 9.236642 44 H 6.035088 7.102103 9.055373 8.304788 6.114861 45 H 4.835895 5.522511 7.338518 6.676978 4.607966 46 H 5.805348 6.878166 8.456573 6.381515 4.044604 47 H 5.369608 6.967094 8.868641 7.549768 5.161070 48 H 6.701758 8.112562 9.926043 8.090895 5.705653 41 42 43 44 45 41 H 0.000000 42 H 4.291576 0.000000 43 H 4.953842 2.522166 0.000000 44 H 4.481992 5.996017 4.538958 0.000000 45 H 4.566618 7.202015 6.089848 1.771636 0.000000 46 H 3.494386 6.389057 6.052340 4.766793 4.410739 47 H 4.896605 6.869474 5.980009 4.905170 4.824217 48 H 3.558754 5.127494 4.536673 4.413832 4.738928 46 47 48 46 H 0.000000 47 H 1.775221 0.000000 48 H 1.775047 1.770810 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292171 0.0722680 0.0655648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2617921986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.001834 0.000979 -0.001135 Rot= 1.000000 -0.000034 -0.000007 0.000050 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2997 946. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3120 1487. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026604 A.U. after 8 cycles NFock= 8 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 -0.000035163 0.000105556 0.000032993 2 9 0.000018147 0.000004908 -0.000011724 3 9 0.000036978 -0.000012307 -0.000019789 4 8 0.000007433 0.000006263 0.000003864 5 7 -0.000124220 0.000092007 -0.000051343 6 7 0.000032455 0.000086349 -0.000021531 7 7 0.000003615 0.000045415 0.000091489 8 7 -0.000098356 0.000041737 -0.000003581 9 7 -0.000008318 -0.000028141 0.000008510 10 6 0.000122811 -0.000078704 0.000013377 11 6 -0.000032428 -0.000130083 -0.000031783 12 6 0.000005065 -0.000094039 -0.000017449 13 6 -0.000030273 0.000096537 -0.000051219 14 6 -0.000066269 -0.000043889 0.000006478 15 6 0.000050035 0.000010033 -0.000006019 16 6 0.000145773 -0.000070968 -0.000045496 17 6 -0.000005725 -0.000065585 -0.000061622 18 6 0.000031885 0.000010677 0.000066065 19 6 0.000038338 0.000036278 -0.000002990 20 6 -0.000000542 0.000007712 0.000021648 21 6 0.000003684 -0.000005333 -0.000070807 22 6 0.000066444 -0.000033922 -0.000010085 23 6 -0.000050661 -0.000003829 0.000017347 24 6 0.000006944 -0.000017686 0.000035928 25 6 -0.000039822 0.000025051 0.000015001 26 6 -0.000015179 -0.000040185 0.000035593 27 6 0.000006279 0.000015022 -0.000013330 28 6 -0.000047142 0.000012171 0.000073688 29 6 -0.000003234 -0.000008777 -0.000017717 30 6 0.000012310 0.000000346 -0.000027550 31 6 0.000004294 0.000019956 0.000068430 32 1 0.000014767 0.000010457 0.000001425 33 1 -0.000023038 0.000002121 0.000004710 34 1 0.000001731 -0.000002444 -0.000022612 35 1 0.000000529 -0.000014788 0.000003772 36 1 0.000014454 -0.000003493 -0.000003347 37 1 -0.000001452 -0.000001582 -0.000005122 38 1 0.000011257 -0.000003557 -0.000011524 39 1 -0.000014372 0.000003073 0.000014967 40 1 -0.000017595 0.000010984 -0.000002493 41 1 0.000011640 -0.000005240 -0.000012712 42 1 -0.000002342 0.000002686 0.000002932 43 1 0.000001595 0.000001383 0.000003004 44 1 0.000004456 0.000011867 -0.000023724 45 1 0.000007064 0.000014772 0.000018831 46 1 -0.000018564 -0.000002501 -0.000009343 47 1 -0.000021960 -0.000011053 0.000000673 48 1 -0.000003329 0.000004744 0.000014188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145773 RMS 0.000040188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097558 RMS 0.000023017 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -7.93D-07 DEPred=-1.09D-06 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 1.2846D-01 4.6221D-02 Trust test= 7.25D-01 RLast= 1.54D-02 DXMaxT set to 7.64D-02 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00198 0.00305 0.00326 0.00602 0.00803 Eigenvalues --- 0.00930 0.01151 0.01269 0.01580 0.01616 Eigenvalues --- 0.01792 0.01868 0.02047 0.02067 0.02077 Eigenvalues --- 0.02130 0.02137 0.02149 0.02173 0.02174 Eigenvalues --- 0.02176 0.02202 0.02205 0.02210 0.02228 Eigenvalues --- 0.02235 0.02244 0.02252 0.02260 0.02266 Eigenvalues --- 0.02384 0.02474 0.02492 0.02764 0.03177 Eigenvalues --- 0.04066 0.04465 0.04611 0.05110 0.05416 Eigenvalues --- 0.05553 0.05613 0.05886 0.05964 0.06293 Eigenvalues --- 0.06868 0.08219 0.08542 0.09624 0.12744 Eigenvalues --- 0.15646 0.15771 0.15832 0.15990 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16006 0.16026 0.16205 0.16951 0.18062 Eigenvalues --- 0.18913 0.19234 0.21136 0.21971 0.22033 Eigenvalues --- 0.22401 0.22884 0.23071 0.23462 0.23636 Eigenvalues --- 0.23949 0.24594 0.24859 0.24898 0.24984 Eigenvalues --- 0.25014 0.25107 0.25230 0.25823 0.26424 Eigenvalues --- 0.27611 0.27838 0.29155 0.29745 0.30556 Eigenvalues --- 0.31460 0.32777 0.33516 0.34403 0.34464 Eigenvalues --- 0.34533 0.34598 0.34747 0.34789 0.35327 Eigenvalues --- 0.35414 0.35447 0.35485 0.35489 0.35511 Eigenvalues --- 0.35675 0.35795 0.35868 0.35990 0.36175 Eigenvalues --- 0.38676 0.39837 0.40960 0.41619 0.42346 Eigenvalues --- 0.42926 0.43023 0.45358 0.46187 0.46584 Eigenvalues --- 0.46747 0.46796 0.47067 0.47340 0.47562 Eigenvalues --- 0.47711 0.48003 0.50260 0.50512 0.52031 Eigenvalues --- 0.52725 0.53655 0.54216 0.56528 0.59868 Eigenvalues --- 0.63000 0.65485 1.25819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.23689089D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91620 0.54189 -0.14409 -0.71708 0.23022 RFO-DIIS coefs: 0.51351 -0.07374 -0.16615 -0.08216 -0.01861 Iteration 1 RMS(Cart)= 0.00340605 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28245 0.00004 -0.00004 0.00019 0.00015 3.28259 R2 3.24014 0.00001 0.00005 0.00001 0.00006 3.24020 R3 2.55942 -0.00002 0.00012 -0.00011 0.00001 2.55943 R4 2.54144 0.00004 -0.00010 0.00014 0.00004 2.54148 R5 2.65341 0.00000 -0.00031 0.00030 -0.00002 2.65340 R6 1.84838 -0.00002 -0.00025 0.00002 -0.00022 1.84816 R7 2.55196 0.00008 0.00009 -0.00003 0.00005 2.55201 R8 2.54301 -0.00008 0.00002 -0.00007 -0.00004 2.54297 R9 2.73323 0.00001 -0.00015 0.00015 -0.00000 2.73323 R10 2.49790 -0.00001 0.00005 -0.00006 -0.00001 2.49789 R11 2.56655 0.00000 -0.00011 0.00012 0.00001 2.56656 R12 2.49899 0.00010 0.00003 0.00001 0.00004 2.49903 R13 2.46650 -0.00005 -0.00003 -0.00006 -0.00009 2.46641 R14 2.60522 0.00002 -0.00003 0.00005 0.00002 2.60525 R15 2.19819 0.00001 -0.00007 0.00008 0.00001 2.19819 R16 2.04458 0.00001 0.00004 -0.00002 0.00001 2.04459 R17 2.04286 0.00001 0.00004 -0.00002 0.00002 2.04288 R18 2.93716 -0.00004 -0.00010 -0.00006 -0.00015 2.93701 R19 2.06180 0.00001 0.00008 -0.00007 0.00002 2.06182 R20 2.06216 0.00001 0.00010 -0.00007 0.00003 2.06219 R21 2.95928 0.00003 -0.00021 0.00024 0.00003 2.95931 R22 2.88213 -0.00008 0.00009 -0.00028 -0.00019 2.88194 R23 2.89979 0.00000 -0.00002 0.00001 -0.00001 2.89978 R24 2.84296 -0.00001 0.00004 -0.00012 -0.00008 2.84287 R25 2.06616 -0.00001 0.00008 -0.00008 -0.00000 2.06616 R26 2.06454 -0.00001 0.00001 -0.00004 -0.00003 2.06451 R27 2.06534 0.00002 0.00003 0.00002 0.00004 2.06538 R28 2.06494 -0.00001 0.00001 -0.00003 -0.00002 2.06492 R29 2.59252 -0.00002 0.00001 -0.00002 -0.00001 2.59252 R30 2.04208 -0.00001 0.00001 -0.00003 -0.00002 2.04206 R31 2.77680 0.00001 -0.00006 0.00010 0.00004 2.77684 R32 2.70032 0.00002 0.00012 -0.00010 0.00002 2.70034 R33 2.65186 -0.00005 -0.00008 0.00001 -0.00007 2.65180 R34 2.65074 -0.00005 -0.00010 0.00006 -0.00004 2.65070 R35 2.61756 0.00005 -0.00003 0.00009 0.00005 2.61762 R36 2.05038 -0.00000 0.00004 -0.00004 -0.00000 2.05037 R37 2.65127 -0.00007 -0.00005 -0.00003 -0.00008 2.65120 R38 2.04970 -0.00001 0.00003 -0.00004 -0.00002 2.04968 R39 2.64934 -0.00003 -0.00006 0.00002 -0.00003 2.64931 R40 2.61943 0.00004 -0.00002 0.00006 0.00004 2.61948 R41 2.04998 -0.00002 0.00002 -0.00005 -0.00003 2.04996 R42 2.04884 -0.00000 0.00002 -0.00002 -0.00000 2.04884 R43 2.63802 0.00000 -0.00004 0.00005 0.00001 2.63803 R44 2.63961 -0.00002 0.00005 -0.00012 -0.00008 2.63953 R45 2.62045 -0.00004 0.00003 -0.00009 -0.00006 2.62040 R46 2.04610 0.00001 -0.00003 0.00004 0.00001 2.04611 R47 2.61979 -0.00000 -0.00005 0.00007 0.00002 2.61981 R48 2.62939 -0.00001 0.00004 -0.00006 -0.00002 2.62937 R49 2.04879 -0.00000 -0.00002 0.00002 -0.00000 2.04878 R50 2.61851 0.00003 -0.00005 0.00009 0.00004 2.61855 R51 2.04927 -0.00000 0.00002 -0.00002 -0.00000 2.04926 A1 1.56451 -0.00001 0.00012 -0.00019 -0.00007 1.56443 A2 1.85546 0.00001 -0.00010 0.00035 0.00025 1.85571 A3 1.91346 -0.00004 -0.00027 0.00022 -0.00005 1.91340 A4 2.11231 0.00003 0.00045 -0.00036 0.00009 2.11240 A5 2.25707 0.00001 -0.00016 0.00012 -0.00003 2.25703 A6 1.78771 0.00008 0.00044 -0.00035 0.00009 1.78780 A7 1.78485 0.00004 0.00037 -0.00032 0.00006 1.78490 A8 1.96044 0.00004 0.00003 0.00004 0.00008 1.96051 A9 2.01030 -0.00008 -0.00049 0.00039 -0.00010 2.01021 A10 2.12133 0.00005 0.00026 -0.00018 0.00008 2.12141 A11 2.15153 0.00003 0.00023 -0.00022 0.00001 2.15154 A12 1.92846 0.00000 -0.00006 0.00006 0.00000 1.92847 A13 2.14620 -0.00002 0.00010 -0.00013 -0.00003 2.14617 A14 2.20847 0.00002 -0.00004 0.00006 0.00002 2.20848 A15 1.96944 0.00001 0.00016 -0.00006 0.00009 1.96953 A16 1.89731 -0.00001 -0.00022 -0.00009 -0.00031 1.89700 A17 1.85921 -0.00001 0.00016 -0.00001 0.00015 1.85936 A18 1.92916 -0.00001 -0.00015 0.00003 -0.00013 1.92903 A19 1.91164 0.00002 -0.00004 0.00016 0.00012 1.91175 A20 1.89452 0.00001 0.00012 -0.00002 0.00009 1.89461 A21 1.91725 0.00002 0.00010 -0.00006 0.00003 1.91728 A22 1.92597 -0.00001 -0.00001 0.00003 0.00002 1.92599 A23 1.87247 -0.00002 -0.00029 0.00016 -0.00012 1.87235 A24 1.90628 -0.00001 -0.00006 0.00005 -0.00001 1.90627 A25 1.91537 -0.00002 0.00030 -0.00023 0.00007 1.91544 A26 1.92635 0.00004 -0.00004 0.00005 0.00001 1.92636 A27 1.94750 0.00001 0.00006 -0.00005 0.00001 1.94751 A28 1.92828 -0.00001 0.00050 -0.00063 -0.00013 1.92814 A29 1.88419 0.00000 -0.00044 0.00047 0.00003 1.88422 A30 1.91036 0.00002 -0.00036 0.00044 0.00008 1.91045 A31 1.90187 -0.00001 0.00003 -0.00009 -0.00006 1.90181 A32 1.89043 -0.00000 0.00021 -0.00014 0.00007 1.89050 A33 1.92478 0.00002 -0.00018 0.00033 0.00015 1.92492 A34 1.92556 -0.00000 0.00004 -0.00011 -0.00007 1.92549 A35 1.93131 -0.00002 0.00017 -0.00020 -0.00003 1.93128 A36 1.89616 -0.00001 -0.00005 -0.00000 -0.00005 1.89611 A37 1.89615 -0.00000 -0.00009 0.00009 0.00000 1.89616 A38 1.88898 0.00000 0.00011 -0.00011 -0.00000 1.88898 A39 1.98198 -0.00002 -0.00009 0.00009 -0.00000 1.98198 A40 2.14428 -0.00007 0.00019 -0.00029 -0.00011 2.14418 A41 2.15659 0.00008 -0.00010 0.00023 0.00013 2.15672 A42 1.92801 0.00003 -0.00017 0.00024 0.00007 1.92808 A43 2.10539 -0.00000 0.00007 -0.00003 0.00004 2.10543 A44 2.24951 -0.00002 0.00010 -0.00019 -0.00009 2.24942 A45 1.98975 -0.00004 0.00010 -0.00018 -0.00008 1.98967 A46 2.08873 0.00002 -0.00012 0.00014 0.00003 2.08875 A47 2.20462 0.00002 0.00001 0.00003 0.00004 2.20466 A48 2.11498 0.00003 0.00009 0.00006 0.00015 2.11512 A49 2.09359 -0.00001 -0.00007 -0.00000 -0.00007 2.09352 A50 2.07462 -0.00003 -0.00002 -0.00006 -0.00008 2.07454 A51 2.10876 0.00002 0.00001 0.00003 0.00004 2.10881 A52 2.09872 -0.00001 -0.00004 0.00001 -0.00003 2.09869 A53 2.07556 -0.00000 0.00003 -0.00004 -0.00001 2.07554 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-0.00066 0.00113 0.00048 -1.10109 D62 0.98843 -0.00000 -0.00039 0.00080 0.00041 0.98884 D63 2.36799 -0.00002 -0.00336 -0.00015 -0.00351 2.36448 D64 -0.80301 -0.00001 -0.00321 0.00061 -0.00260 -0.80561 D65 -1.76394 -0.00001 -0.00320 -0.00033 -0.00353 -1.76747 D66 1.34825 0.00000 -0.00305 0.00043 -0.00262 1.34563 D67 0.30758 -0.00002 -0.00324 -0.00027 -0.00351 0.30407 D68 -2.86342 -0.00000 -0.00309 0.00049 -0.00260 -2.86602 D69 -0.01218 -0.00004 -0.00054 -0.00052 -0.00107 -0.01325 D70 -3.13912 -0.00003 0.00010 -0.00066 -0.00056 -3.13969 D71 3.10343 -0.00000 -0.00021 0.00030 0.00009 3.10353 D72 -0.02351 0.00001 0.00043 0.00017 0.00060 -0.02291 D73 2.86372 0.00002 0.00102 0.00067 0.00169 2.86541 D74 -0.27880 0.00002 0.00079 0.00083 0.00162 -0.27718 D75 -0.29328 0.00000 0.00035 0.00081 0.00116 -0.29211 D76 2.84739 0.00000 0.00012 0.00097 0.00109 2.84848 D77 3.13051 0.00000 -0.00027 0.00021 -0.00006 3.13045 D78 -0.02977 0.00000 -0.00028 0.00023 -0.00004 -0.02982 D79 -0.01017 0.00000 -0.00003 0.00005 0.00002 -0.01015 D80 3.11274 0.00000 -0.00004 0.00007 0.00003 3.11277 D81 -3.13375 0.00000 0.00026 -0.00015 0.00011 -3.13364 D82 -0.00106 0.00000 0.00032 -0.00011 0.00021 -0.00085 D83 0.00693 -0.00000 0.00003 0.00001 0.00004 0.00697 D84 3.13962 0.00000 0.00009 0.00005 0.00014 3.13977 D85 0.00648 -0.00000 -0.00001 -0.00004 -0.00006 0.00643 D86 3.13857 -0.00000 0.00002 -0.00007 -0.00005 3.13853 D87 -3.11667 -0.00000 -0.00000 -0.00006 -0.00007 -3.11673 D88 0.01543 -0.00000 0.00003 -0.00009 -0.00006 0.01537 D89 3.13860 -0.00000 0.00014 -0.00011 0.00002 3.13862 D90 0.00054 -0.00000 0.00006 -0.00002 0.00004 0.00059 D91 0.00648 -0.00000 0.00010 -0.00008 0.00002 0.00650 D92 -3.13158 0.00000 0.00003 0.00001 0.00003 -3.13154 D93 3.14141 0.00000 -0.00014 0.00017 0.00003 3.14144 D94 0.00373 0.00000 -0.00014 0.00009 -0.00004 0.00369 D95 -0.00373 0.00000 -0.00007 0.00008 0.00001 -0.00371 D96 -3.14140 -0.00000 -0.00006 0.00000 -0.00006 -3.14146 D97 -0.00008 -0.00000 0.00002 -0.00007 -0.00005 -0.00013 D98 -3.13273 -0.00000 -0.00004 -0.00011 -0.00015 -3.13289 D99 3.13758 0.00000 0.00002 0.00001 0.00002 3.13760 D100 0.00493 0.00000 -0.00004 -0.00003 -0.00008 0.00485 D101 -3.12912 0.00000 -0.00022 0.00013 -0.00010 -3.12921 D102 0.01321 0.00001 -0.00044 0.00037 -0.00006 0.01314 D103 0.00061 -0.00001 -0.00000 -0.00018 -0.00018 0.00043 D104 -3.14025 -0.00001 -0.00022 0.00007 -0.00015 -3.14040 D105 -0.00958 -0.00000 0.00029 -0.00035 -0.00006 -0.00963 D106 3.12950 -0.00000 0.00019 0.00002 0.00021 3.12971 D107 -3.13900 0.00001 0.00007 -0.00004 0.00003 -3.13897 D108 0.00008 0.00001 -0.00004 0.00033 0.00030 0.00038 D109 3.14069 0.00000 -0.00002 0.00005 0.00003 3.14072 D110 -0.00090 -0.00000 0.00009 -0.00016 -0.00007 -0.00097 D111 -0.00164 -0.00000 0.00020 -0.00020 0.00000 -0.00164 D112 3.13996 -0.00000 0.00031 -0.00041 -0.00010 3.13986 D113 -3.14114 0.00001 -0.00002 0.00014 0.00012 -3.14102 D114 0.00063 -0.00000 0.00004 -0.00008 -0.00004 0.00059 D115 0.00045 0.00001 -0.00013 0.00035 0.00022 0.00067 D116 -3.14097 0.00000 -0.00006 0.00013 0.00006 -3.14091 D117 0.00025 -0.00001 0.00009 -0.00020 -0.00011 0.00013 D118 -3.14065 -0.00001 0.00009 -0.00021 -0.00013 -3.14078 D119 -3.14152 0.00000 0.00002 0.00003 0.00005 -3.14147 D120 0.00077 -0.00000 0.00002 0.00002 0.00003 0.00080 D121 3.13861 -0.00000 -0.00011 0.00022 0.00011 3.13872 D122 -0.00052 -0.00000 -0.00001 -0.00014 -0.00015 -0.00066 D123 -0.00367 -0.00000 -0.00011 0.00023 0.00012 -0.00354 D124 3.14040 -0.00000 -0.00000 -0.00013 -0.00014 3.14026 Item Value Threshold Converged? Maximum Force 0.000098 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.015542 0.000006 NO RMS Displacement 0.003406 0.000004 NO Predicted change in Energy=-5.897561D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966383 7.976667 6.698527 2 9 0 -1.992511 10.817253 2.790229 3 9 0 2.392435 9.344510 -0.040429 4 8 0 1.083582 8.427680 4.481512 5 7 0 1.111030 11.214597 5.090763 6 7 0 2.126729 10.940959 5.937659 7 7 0 2.679696 12.653153 4.565840 8 7 0 -0.489509 7.380230 6.492120 9 7 0 3.767012 4.201481 11.972180 10 6 0 3.039943 11.828345 5.582959 11 6 0 1.458140 12.233108 4.282674 12 6 0 -0.109455 10.438836 5.114893 13 6 0 -0.053092 9.196136 4.183199 14 6 0 -1.352831 8.345023 4.379785 15 6 0 -1.370838 7.120377 3.455342 16 6 0 -1.475952 7.895181 5.810048 17 6 0 -2.184404 7.274599 8.053367 18 6 0 -0.864346 7.029333 7.771578 19 6 0 2.981586 4.683065 11.262042 20 6 0 0.123601 6.433236 8.681457 21 6 0 -0.109308 6.365615 10.063611 22 6 0 0.821437 5.790235 10.912954 23 6 0 2.016567 5.274366 10.389676 24 6 0 2.264919 5.343317 9.011620 25 6 0 1.324327 5.918086 8.171151 26 6 0 0.072466 9.645889 2.731388 27 6 0 1.189033 9.284456 1.975470 28 6 0 1.304009 9.709025 0.660429 29 6 0 0.340407 10.492858 0.044779 30 6 0 -0.778196 10.860483 0.786121 31 6 0 -0.891041 10.436127 2.100383 32 1 0 3.997995 11.885302 6.082467 33 1 0 0.799040 12.634144 3.525431 34 1 0 0.897209 7.979284 5.330451 35 1 0 -2.210789 8.980588 4.144390 36 1 0 -2.734806 7.065431 8.959474 37 1 0 -1.018387 6.781208 10.485636 38 1 0 0.633299 5.745372 11.980215 39 1 0 3.188951 4.944337 8.606962 40 1 0 1.511808 5.964617 7.104299 41 1 0 1.961402 8.671460 2.422722 42 1 0 0.463681 10.805774 -0.985906 43 1 0 -1.564546 11.471817 0.357285 44 1 0 -0.941645 11.087590 4.837387 45 1 0 -0.251095 10.114786 6.147262 46 1 0 -0.491511 6.497360 3.634702 47 1 0 -2.266549 6.520943 3.636797 48 1 0 -1.372469 7.428772 2.407055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928706 0.000000 3 F 8.717881 5.423039 0.000000 4 O 4.639050 4.246510 4.796001 0.000000 5 N 5.449256 3.883594 5.609666 2.852866 0.000000 6 N 5.941863 5.185533 6.193285 3.086274 1.350465 7 N 7.635187 5.324739 5.678675 4.517667 2.192191 8 N 2.556022 5.270307 7.405281 2.759404 4.384962 9 N 9.348907 12.698376 13.139367 9.009532 10.178013 10 C 7.221902 5.843565 6.181520 4.074930 2.083183 11 C 6.597730 4.017341 5.282624 3.828983 1.345681 12 C 4.090502 3.015487 5.833896 2.422655 1.446365 13 C 4.037480 2.886127 4.882791 1.404117 2.500607 14 C 2.848825 3.007955 5.879139 2.439936 3.848448 15 C 3.714465 3.807328 5.597268 2.964160 5.059339 16 C 1.737072 4.233751 7.161917 2.932538 4.269470 17 C 1.714638 6.347270 9.525834 4.976693 5.929628 18 C 2.543116 6.358846 8.774629 4.071158 5.348393 19 C 8.188517 11.581948 12.240180 7.974970 9.178484 20 C 3.982737 7.642257 9.470713 4.747515 6.060488 21 C 4.699166 8.733019 10.827010 6.069178 7.052026 22 C 6.073669 9.958306 11.622284 6.956168 7.962756 23 C 6.764377 10.224866 11.202429 6.761675 8.011543 24 C 6.296940 9.316404 9.897746 5.606311 7.153776 25 C 4.981624 7.997348 8.961656 4.468720 6.130850 26 C 5.268691 2.374802 3.627127 2.359942 3.017633 27 C 6.425346 3.624296 2.348538 2.650554 3.665594 28 C 7.595785 4.078145 1.344895 4.036225 4.683145 29 C 7.844644 3.617352 2.353037 4.949936 5.155262 30 C 6.932611 2.343689 3.610299 4.800069 4.714288 31 C 5.612390 1.354394 4.068896 3.688194 3.681939 32 H 8.009964 6.918506 6.820799 4.797083 3.125362 33 H 6.777834 3.410920 5.106462 4.323123 2.136051 34 H 4.098657 4.780928 5.739851 0.978003 3.251218 35 H 2.846471 2.292321 6.231759 3.357416 4.113502 36 H 2.448644 7.258564 10.605708 6.040526 6.853682 37 H 4.423348 8.744018 11.357916 6.571046 7.300274 38 H 6.769979 10.820106 12.670605 7.976721 8.809382 39 H 7.122169 9.755669 9.735159 5.795308 7.483153 40 H 4.926175 7.378315 7.952755 3.623406 5.637131 41 H 6.561121 4.513637 2.589575 2.251358 3.782741 42 H 8.878046 4.504687 2.597944 5.994353 6.124712 43 H 7.375131 2.555548 4.510134 5.769627 5.443407 44 H 4.152259 2.316950 6.160154 3.362040 2.072149 45 H 3.499748 3.846513 6.772672 2.720737 2.044788 46 H 4.207181 4.650549 5.470831 2.631377 5.190432 47 H 3.461660 4.387488 6.572720 3.946209 5.962586 48 H 4.610584 3.465989 4.882083 3.366508 5.263319 6 7 8 9 10 6 N 0.000000 7 N 2.262580 0.000000 8 N 4.453192 6.446560 0.000000 9 N 9.193832 11.290124 7.632396 0.000000 10 C 1.321827 1.358167 5.750594 9.975963 0.000000 11 C 2.203551 1.322430 5.676743 11.356339 2.087265 12 C 2.435075 3.603335 3.375835 10.047586 3.473979 13 C 3.297598 4.423292 2.969695 10.010394 4.295896 14 C 4.612287 5.903886 2.477521 10.051179 5.733901 15 C 5.743842 6.946341 3.172741 10.366001 6.793137 16 C 4.719360 6.438615 1.305169 8.894041 5.992884 17 C 6.041877 8.046810 2.306799 7.760187 7.357535 18 C 5.254579 7.379996 1.378638 6.862309 6.562320 19 C 8.260815 10.414056 6.486552 1.163234 9.127454 20 C 5.644512 7.884116 2.462904 5.392962 6.871167 21 C 6.554168 8.805519 3.732231 4.832387 7.735337 22 C 7.279238 9.530930 4.877544 3.510344 8.354004 23 C 7.207139 9.423550 5.089795 2.592193 8.191853 24 C 6.387639 8.565670 4.252501 3.510697 7.376447 25 C 5.555321 7.758636 2.871761 4.833349 6.676319 26 C 4.022111 4.382522 4.426300 11.343875 4.658379 27 C 4.395704 4.503356 5.181091 11.507251 4.786566 28 C 5.481212 5.080615 6.530591 12.820107 5.633497 29 C 6.173959 5.529841 7.207317 13.913516 6.304162 30 C 5.914677 5.427427 6.689837 13.788732 6.206819 31 C 4.907798 4.872766 5.365360 12.570627 5.433161 32 H 2.101045 2.151201 6.371905 9.684172 1.081950 33 H 3.232410 2.149344 6.169701 12.299034 3.147123 34 H 3.263731 5.060330 1.905604 8.162115 4.412521 35 H 5.086544 6.130433 3.322016 10.947524 6.144054 36 H 6.912713 8.935518 3.350865 7.717011 8.211817 37 H 6.919493 9.121378 4.072678 5.636032 8.122800 38 H 8.107833 10.338189 5.835465 3.493397 9.149830 39 H 6.649283 8.718707 4.892566 3.494379 7.520396 40 H 5.148122 7.248742 2.526657 5.647199 6.247638 41 H 4.187212 4.578514 4.922828 10.697340 4.595245 42 H 7.121780 6.256630 8.280326 14.914445 7.129710 43 H 6.711772 6.092707 7.452045 14.703369 6.973958 44 H 3.262977 3.954596 4.084983 10.977032 4.117965 45 H 2.525973 4.187331 2.766507 9.221823 3.753086 46 H 5.648395 6.986943 2.990703 9.639483 6.684780 47 H 6.643146 7.932998 3.471183 10.548098 7.753381 48 H 6.086461 6.955182 4.179681 11.327899 6.993711 11 12 13 14 15 11 C 0.000000 12 C 2.523758 0.000000 13 C 3.393658 1.554199 0.000000 14 C 4.798769 2.543702 1.566000 0.000000 15 C 5.901493 3.918848 2.564178 1.534496 0.000000 16 C 5.455216 2.969973 2.522628 1.504384 2.481131 17 C 7.216166 4.790870 4.817986 3.915678 4.671992 18 C 6.681741 4.387772 4.269616 3.670684 4.346805 19 C 10.394018 8.970556 8.926763 8.919785 9.264375 20 C 7.400594 5.368382 5.281965 4.933474 5.478849 21 C 8.384724 6.409442 6.526427 6.145754 6.769811 22 C 9.266963 7.489563 7.593060 7.344160 7.886148 23 C 9.275311 7.682125 7.627851 7.543246 7.935191 24 C 8.395418 6.840062 6.597805 6.599413 6.873783 25 C 7.417389 5.642130 5.342907 5.237524 5.563118 26 C 3.319681 2.518523 1.525057 2.537900 2.997574 27 C 3.753686 3.588126 2.534708 3.622752 3.664178 28 C 4.417625 4.729985 3.809815 4.770001 4.654831 29 C 4.715671 5.090319 4.354636 5.125672 5.092537 30 C 4.371634 4.400371 3.851749 4.424043 4.632964 31 C 3.675620 3.114186 2.564734 3.127561 3.613907 32 H 3.132265 4.460898 5.220167 6.638074 7.643996 33 H 1.081046 2.858519 3.602595 4.874118 5.925784 34 H 4.416729 2.666315 1.923535 2.469861 3.065582 35 H 4.905003 2.735685 2.168784 1.093364 2.154226 36 H 8.133765 5.749185 5.877439 4.951845 5.670881 37 H 8.621666 6.561195 6.817945 6.311798 7.047290 38 H 10.100655 8.349427 8.554085 8.274627 8.864574 39 H 8.649934 7.298188 6.939619 7.075414 7.215678 40 H 6.874477 5.157991 4.628656 4.614702 4.791693 41 H 4.049449 3.828819 2.726308 3.862744 3.817851 42 H 5.548348 6.138638 5.438533 6.176216 6.055766 43 H 5.012471 5.081257 4.701152 5.099231 5.345139 44 H 2.716410 1.091069 2.189769 2.810720 4.222919 45 H 3.299312 1.091263 2.177307 2.733104 4.179324 46 H 6.092603 4.227549 2.788630 2.170457 1.092491 47 H 6.849765 4.710383 3.514911 2.171216 1.092952 48 H 5.883191 4.241236 2.831787 2.175216 1.092710 16 17 18 19 20 16 C 0.000000 17 C 2.433003 0.000000 18 C 2.229653 1.371901 0.000000 19 C 7.740256 6.610529 5.699079 0.000000 20 C 3.597338 2.535601 1.469439 4.229728 0.000000 21 C 4.722297 3.028755 2.502803 3.717638 1.403271 22 C 5.979000 4.406319 3.774318 2.452332 2.424872 23 C 6.327665 5.206479 4.270129 1.428958 2.800770 24 C 5.545826 4.944145 3.764659 2.452334 2.425319 25 C 4.162364 3.763668 2.486930 3.718250 1.402689 26 C 3.865324 6.248195 5.755649 10.289056 6.762180 27 C 4.871983 7.236051 6.549566 10.517912 7.364432 28 C 6.126728 8.529419 7.902591 11.851951 8.744201 29 C 6.579165 8.992738 8.552827 12.905677 9.545666 30 C 5.875349 8.224892 7.967542 12.729547 9.096707 31 C 4.534330 6.863386 6.615845 11.490473 7.769374 32 H 6.779334 7.960218 7.076432 8.929351 7.175702 33 H 5.731739 7.624163 7.225685 11.306560 8.092718 34 H 2.422598 4.172193 3.156673 7.098835 3.770673 35 H 2.119555 4.265114 4.333220 9.802573 5.702925 36 H 3.491716 1.080613 2.216082 6.607165 2.940656 37 H 4.828190 2.742072 2.729727 4.583099 2.163397 38 H 6.865973 5.069331 4.648024 2.675578 3.408043 39 H 6.188015 5.882987 4.634037 2.675951 3.408628 40 H 3.785350 4.034695 2.687934 4.592324 2.152707 41 H 4.887943 7.130434 6.268308 9.750982 6.896297 42 H 7.643214 10.059324 9.629054 13.922631 10.615679 43 H 6.521717 8.788090 8.671659 13.626011 9.875675 44 H 3.379798 5.140611 5.008483 9.883616 6.129815 45 H 2.557466 3.929068 3.540409 8.131100 4.485125 46 H 2.766796 4.795268 4.187570 8.574986 5.084507 47 H 2.690091 4.481164 4.395570 9.437429 5.582929 48 H 3.436366 5.706474 5.403318 10.242436 6.526671 21 22 23 24 25 21 C 0.000000 22 C 1.385182 0.000000 23 C 2.411739 1.402953 0.000000 24 C 2.790830 2.428672 1.401953 0.000000 25 C 2.415987 2.790471 2.411518 1.386167 0.000000 26 C 8.034597 9.075520 9.029901 7.922139 6.712280 27 C 8.696169 9.603298 9.357590 8.136185 7.052462 28 C 10.079469 10.986540 10.715978 9.472336 8.413239 29 C 10.844970 11.851720 11.707222 10.517878 9.377343 30 C 10.330686 11.437613 11.456162 10.361394 9.131624 31 C 8.977371 10.108329 10.188736 9.146693 7.885099 32 H 7.948987 8.400831 8.135267 7.374351 6.864311 33 H 9.103151 10.070506 10.137384 9.241387 8.183158 34 H 5.100962 5.996834 5.845109 4.729689 3.535611 35 H 6.803785 8.073798 8.402988 7.546630 6.171773 36 H 2.932934 4.253125 5.275314 5.288256 4.291203 37 H 1.085011 2.132975 3.389797 3.875610 3.404428 38 H 2.146983 1.084645 2.159883 3.411216 3.875090 39 H 3.875612 3.411491 2.159045 1.084790 2.148241 40 H 3.397991 3.874645 3.394838 2.142676 1.084199 41 H 8.245480 9.037976 8.661157 7.387979 6.405573 42 H 11.922045 12.917681 12.744088 11.534011 10.415465 43 H 11.063624 12.222742 12.324026 11.274786 10.012293 44 H 7.092479 8.251239 8.565775 7.791209 6.555333 45 H 5.423484 6.524100 6.824223 6.107519 4.918371 46 H 6.441608 7.429456 7.308614 6.151502 4.920590 47 H 6.780984 7.938013 8.093231 7.128094 5.815341 48 H 7.832543 8.935790 8.935841 7.823042 6.540618 26 27 28 29 30 26 C 0.000000 27 C 1.395983 0.000000 28 C 2.410302 1.386655 0.000000 29 C 2.829667 2.430631 1.386344 0.000000 30 C 2.446002 2.787185 2.382694 1.391405 0.000000 31 C 1.396778 2.380894 2.724039 2.396912 1.385675 32 H 5.626231 5.614454 6.433680 7.195174 7.205105 33 H 3.176174 3.711453 4.125476 4.112225 3.624551 34 H 3.195764 3.611722 4.996659 5.879320 5.635532 35 H 2.766307 4.044174 5.002241 5.059878 4.106616 36 H 7.302643 8.312454 9.600769 10.033742 9.221412 37 H 8.338149 9.141219 10.511914 11.163967 10.525149 38 H 10.053327 10.626801 12.012409 12.848309 12.388076 39 H 8.144903 8.173921 9.455297 10.592982 10.578496 40 H 5.894559 6.118040 7.455685 8.468410 8.314626 41 H 2.147758 1.082752 2.148111 3.405837 3.869842 42 H 3.913650 3.407388 2.149286 1.084170 2.164562 43 H 3.413236 3.871080 3.380523 2.164455 1.084424 44 H 2.746298 3.997706 4.938662 4.996644 4.060917 45 H 3.463055 4.490798 5.717371 6.142728 5.438358 46 H 3.323746 3.653107 4.731278 5.435406 5.218567 47 H 4.006999 4.726315 5.636623 5.956082 5.401218 48 H 2.666203 3.192354 3.926041 4.231184 3.841514 31 32 33 34 35 31 C 0.000000 32 H 6.469913 0.000000 33 H 3.117437 4.163233 0.000000 34 H 4.434778 5.043548 4.993541 0.000000 35 H 2.835189 7.123378 4.773956 3.474047 0.000000 36 H 7.861819 8.765782 8.545610 5.215024 5.208402 37 H 9.148067 8.402604 9.273853 5.628572 6.816927 38 H 11.042549 9.154418 10.907155 7.019927 8.941791 39 H 9.441486 7.429981 9.521910 5.019812 8.084743 40 H 7.127922 6.502290 7.602561 2.753753 5.631596 41 H 3.369626 5.279226 4.274333 3.172775 4.524033 42 H 3.390736 7.976130 4.879300 6.933495 6.066632 43 H 2.136504 7.993155 4.120035 6.556706 4.578866 44 H 2.813922 5.156220 2.672646 3.645005 2.555471 45 H 4.109747 4.603660 3.784699 2.558544 3.022963 46 H 4.245898 7.428132 6.271968 2.645791 3.063025 47 H 4.425072 8.602450 6.839697 3.873575 2.512093 48 H 3.061047 7.887408 5.749967 3.741757 2.475731 36 37 38 39 40 36 H 0.000000 37 H 2.314314 0.000000 38 H 4.712915 2.456581 0.000000 39 H 6.301921 4.960364 4.307187 0.000000 40 H 4.763108 4.301412 4.959275 2.472200 0.000000 41 H 8.207486 8.801294 10.083230 7.324148 5.426444 42 H 11.096444 12.247038 13.919653 11.567483 9.486137 43 H 9.735676 11.175132 13.142115 11.543868 9.236634 44 H 6.031981 7.103065 9.057579 8.307291 6.115814 45 H 4.834865 5.524759 7.341476 6.679639 4.609517 46 H 5.805883 6.877025 8.454483 6.378170 4.041685 47 H 5.370905 6.966508 8.866975 7.546569 5.158396 48 H 6.702400 8.112224 9.924834 8.088128 5.703237 41 42 43 44 45 41 H 0.000000 42 H 4.291528 0.000000 43 H 4.953820 2.522197 0.000000 44 H 4.482853 5.997091 4.539488 0.000000 45 H 4.566238 7.202115 6.090198 1.771717 0.000000 46 H 3.494623 6.389432 6.052940 4.766476 4.410956 47 H 4.896352 6.869011 5.979896 4.904187 4.824955 48 H 3.557979 5.127161 4.537032 4.413511 4.739335 46 47 48 46 H 0.000000 47 H 1.775195 0.000000 48 H 1.775030 1.770818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292684 0.0722180 0.0655570 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1682491771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.004705 0.000934 -0.000430 Rot= 1.000000 -0.000015 -0.000041 0.000121 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2210 1118. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026659 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 -0.000028468 -0.000016427 0.000008674 2 9 0.000018574 0.000010704 -0.000012341 3 9 0.000022524 -0.000005319 -0.000015224 4 8 0.000023738 0.000008035 -0.000038037 5 7 -0.000053414 0.000056122 -0.000018308 6 7 0.000038938 0.000021304 -0.000028146 7 7 0.000033836 -0.000018262 -0.000006981 8 7 -0.000043753 0.000011357 -0.000024615 9 7 -0.000002863 -0.000001976 0.000000404 10 6 0.000030045 0.000000603 0.000055192 11 6 -0.000032282 -0.000043940 0.000019142 12 6 0.000002917 -0.000051276 -0.000021265 13 6 -0.000015740 0.000067409 -0.000040272 14 6 -0.000036652 -0.000045266 -0.000000591 15 6 0.000023429 0.000002824 0.000004595 16 6 0.000079012 0.000018968 0.000007984 17 6 0.000006781 0.000037695 -0.000020546 18 6 0.000005739 -0.000034251 0.000032730 19 6 0.000012251 -0.000005147 0.000001269 20 6 -0.000000258 0.000001655 -0.000004578 21 6 -0.000005148 -0.000001814 -0.000035290 22 6 0.000030906 -0.000014025 -0.000004295 23 6 -0.000024360 0.000007365 0.000007897 24 6 0.000004169 -0.000003297 0.000007316 25 6 -0.000013834 0.000013362 0.000012239 26 6 -0.000004129 -0.000015216 0.000015311 27 6 0.000008734 0.000009617 -0.000007240 28 6 -0.000036003 0.000004694 0.000041725 29 6 0.000005896 0.000001687 -0.000006268 30 6 0.000002954 0.000003220 -0.000014548 31 6 -0.000021194 0.000006394 0.000022329 32 1 0.000008538 0.000005070 -0.000001026 33 1 -0.000011123 0.000003198 0.000005327 34 1 -0.000011823 -0.000030152 0.000050213 35 1 0.000005507 -0.000011754 0.000010650 36 1 0.000004841 0.000002842 0.000001687 37 1 -0.000000652 -0.000004914 0.000001270 38 1 0.000002496 -0.000001691 -0.000005164 39 1 -0.000006530 0.000000335 0.000004270 40 1 -0.000005846 -0.000001465 -0.000001878 41 1 0.000002451 -0.000003284 -0.000007322 42 1 -0.000002613 0.000001317 0.000001917 43 1 0.000001368 0.000001357 -0.000001442 44 1 -0.000001502 0.000004601 -0.000008447 45 1 0.000005229 0.000007602 0.000008220 46 1 -0.000008317 -0.000000742 -0.000005626 47 1 -0.000010776 -0.000004873 -0.000000944 48 1 -0.000003594 0.000005756 0.000010034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079012 RMS 0.000021007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059709 RMS 0.000011893 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.52D-07 DEPred=-5.90D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 1.13D-02 DXMaxT set to 7.64D-02 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00201 0.00291 0.00317 0.00597 0.00805 Eigenvalues --- 0.00934 0.01146 0.01287 0.01569 0.01609 Eigenvalues --- 0.01792 0.01877 0.02061 0.02069 0.02077 Eigenvalues --- 0.02130 0.02137 0.02154 0.02173 0.02174 Eigenvalues --- 0.02175 0.02202 0.02205 0.02210 0.02228 Eigenvalues --- 0.02235 0.02245 0.02251 0.02260 0.02265 Eigenvalues --- 0.02375 0.02465 0.02497 0.02962 0.03220 Eigenvalues --- 0.04372 0.04569 0.04792 0.05113 0.05427 Eigenvalues --- 0.05545 0.05617 0.05876 0.05965 0.06563 Eigenvalues --- 0.06977 0.08234 0.08535 0.09623 0.12729 Eigenvalues --- 0.15516 0.15740 0.15807 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16020 0.16028 0.16157 0.16862 0.18204 Eigenvalues --- 0.19007 0.19256 0.20693 0.22029 0.22063 Eigenvalues --- 0.22350 0.22878 0.23056 0.23434 0.23630 Eigenvalues --- 0.23968 0.24588 0.24872 0.24949 0.24992 Eigenvalues --- 0.25036 0.25134 0.25151 0.25808 0.26576 Eigenvalues --- 0.27580 0.27695 0.29144 0.29644 0.30628 Eigenvalues --- 0.31126 0.32756 0.33688 0.34391 0.34470 Eigenvalues --- 0.34535 0.34608 0.34713 0.34794 0.35324 Eigenvalues --- 0.35414 0.35447 0.35476 0.35486 0.35496 Eigenvalues --- 0.35671 0.35818 0.35870 0.35976 0.36227 Eigenvalues --- 0.38783 0.39818 0.40963 0.41621 0.42344 Eigenvalues --- 0.42969 0.43265 0.45366 0.46197 0.46566 Eigenvalues --- 0.46746 0.46865 0.46941 0.47358 0.47553 Eigenvalues --- 0.47678 0.47997 0.50097 0.50662 0.52081 Eigenvalues --- 0.53327 0.53991 0.55148 0.56373 0.59674 Eigenvalues --- 0.63049 0.65091 1.25798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.83737454D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07902 0.08752 -0.05056 -0.04634 -0.25771 RFO-DIIS coefs: -0.09973 0.29794 -0.01513 -0.01606 0.02104 Iteration 1 RMS(Cart)= 0.00106002 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28259 0.00002 0.00010 0.00002 0.00012 3.28271 R2 3.24020 -0.00001 0.00002 -0.00002 -0.00001 3.24019 R3 2.55943 -0.00002 0.00000 -0.00003 -0.00002 2.55941 R4 2.54148 0.00003 0.00003 0.00003 0.00006 2.54154 R5 2.65340 0.00002 -0.00004 0.00007 0.00004 2.65343 R6 1.84816 0.00006 -0.00019 0.00017 -0.00002 1.84814 R7 2.55201 0.00005 -0.00001 0.00008 0.00007 2.55208 R8 2.54297 -0.00005 0.00002 -0.00008 -0.00007 2.54290 R9 2.73323 0.00002 0.00003 0.00003 0.00006 2.73329 R10 2.49789 -0.00001 -0.00001 -0.00001 -0.00001 2.49788 R11 2.56656 0.00000 0.00001 0.00001 0.00001 2.56658 R12 2.49903 0.00005 -0.00001 0.00008 0.00006 2.49909 R13 2.46641 -0.00004 -0.00005 -0.00004 -0.00009 2.46633 R14 2.60525 0.00001 0.00003 0.00001 0.00003 2.60528 R15 2.19819 -0.00000 0.00001 -0.00000 0.00000 2.19820 R16 2.04459 0.00001 -0.00001 0.00002 0.00001 2.04460 R17 2.04288 0.00001 -0.00000 0.00002 0.00001 2.04289 R18 2.93701 -0.00001 -0.00004 -0.00002 -0.00007 2.93695 R19 2.06182 0.00001 0.00001 0.00000 0.00001 2.06183 R20 2.06219 0.00000 -0.00000 0.00001 0.00001 2.06220 R21 2.95931 0.00003 -0.00003 0.00012 0.00009 2.95940 R22 2.88194 -0.00001 -0.00007 -0.00002 -0.00008 2.88186 R23 2.89978 -0.00000 -0.00003 0.00000 -0.00003 2.89975 R24 2.84287 -0.00001 -0.00000 -0.00005 -0.00005 2.84282 R25 2.06616 -0.00001 -0.00001 -0.00002 -0.00003 2.06613 R26 2.06451 -0.00001 -0.00000 -0.00002 -0.00002 2.06449 R27 2.06538 0.00001 0.00000 0.00003 0.00003 2.06541 R28 2.06492 -0.00001 0.00001 -0.00002 -0.00002 2.06491 R29 2.59252 -0.00000 0.00000 -0.00001 -0.00001 2.59251 R30 2.04206 -0.00000 0.00000 -0.00001 -0.00001 2.04206 R31 2.77684 -0.00001 0.00002 -0.00003 -0.00001 2.77683 R32 2.70034 0.00001 -0.00000 0.00002 0.00002 2.70036 R33 2.65180 -0.00002 -0.00000 -0.00005 -0.00005 2.65175 R34 2.65070 -0.00002 0.00002 -0.00005 -0.00003 2.65067 R35 2.61762 0.00002 -0.00000 0.00003 0.00003 2.61765 R36 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R37 2.65120 -0.00003 0.00001 -0.00007 -0.00006 2.65114 R38 2.04968 -0.00000 0.00000 -0.00001 -0.00001 2.04967 R39 2.64931 -0.00001 0.00001 -0.00002 -0.00002 2.64929 R40 2.61948 0.00001 -0.00001 0.00002 0.00002 2.61949 R41 2.04996 -0.00001 0.00000 -0.00002 -0.00002 2.04994 R42 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R43 2.63803 0.00000 0.00001 0.00000 0.00001 2.63804 R44 2.63953 0.00002 -0.00003 0.00004 0.00001 2.63953 R45 2.62040 -0.00002 -0.00001 -0.00004 -0.00005 2.62035 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.61981 -0.00000 0.00001 -0.00001 0.00000 2.61981 R48 2.62937 -0.00001 -0.00001 -0.00001 -0.00002 2.62935 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00002 0.00001 0.00003 0.00004 2.61859 R51 2.04926 -0.00000 -0.00000 0.00000 -0.00000 2.04926 A1 1.56443 -0.00001 0.00001 -0.00006 -0.00005 1.56439 A2 1.85571 0.00000 -0.00003 0.00010 0.00007 1.85577 A3 1.91340 -0.00002 0.00005 -0.00013 -0.00008 1.91333 A4 2.11240 0.00002 -0.00005 0.00010 0.00005 2.11245 A5 2.25703 0.00001 0.00000 0.00002 0.00002 2.25705 A6 1.78780 0.00004 -0.00009 0.00020 0.00011 1.78791 A7 1.78490 0.00002 -0.00006 0.00011 0.00005 1.78495 A8 1.96051 0.00001 0.00001 0.00003 0.00004 1.96055 A9 2.01021 -0.00004 0.00010 -0.00021 -0.00011 2.01010 A10 2.12141 0.00003 -0.00005 0.00015 0.00010 2.12151 A11 2.15154 0.00001 -0.00005 0.00006 0.00001 2.15155 A12 1.92847 0.00001 0.00000 0.00002 0.00002 1.92849 A13 2.14617 -0.00001 0.00004 -0.00007 -0.00003 2.14614 A14 2.20848 0.00001 -0.00005 0.00006 0.00001 2.20849 A15 1.96953 0.00003 0.00008 0.00007 0.00015 1.96968 A16 1.89700 -0.00001 -0.00006 -0.00005 -0.00011 1.89689 A17 1.85936 -0.00002 0.00000 -0.00006 -0.00006 1.85930 A18 1.92903 -0.00001 0.00004 -0.00010 -0.00006 1.92897 A19 1.91175 0.00000 -0.00009 0.00012 0.00004 1.91179 A20 1.89461 0.00001 0.00002 0.00002 0.00004 1.89465 A21 1.91728 0.00001 0.00002 -0.00007 -0.00005 1.91723 A22 1.92599 -0.00002 -0.00004 -0.00012 -0.00016 1.92583 A23 1.87235 0.00000 -0.00016 0.00013 -0.00003 1.87231 A24 1.90627 -0.00000 0.00001 0.00001 0.00002 1.90629 A25 1.91544 -0.00001 0.00015 -0.00003 0.00013 1.91556 A26 1.92636 0.00002 0.00002 0.00008 0.00010 1.92646 A27 1.94751 0.00001 -0.00004 0.00006 0.00002 1.94753 A28 1.92814 -0.00002 0.00005 -0.00016 -0.00012 1.92803 A29 1.88422 0.00001 0.00002 0.00003 0.00005 1.88427 A30 1.91045 0.00001 -0.00003 0.00012 0.00009 1.91054 A31 1.90181 -0.00000 -0.00006 0.00004 -0.00002 1.90179 A32 1.89050 -0.00000 0.00007 -0.00010 -0.00003 1.89047 A33 1.92492 0.00001 0.00004 0.00008 0.00012 1.92505 A34 1.92549 0.00000 -0.00007 0.00004 -0.00003 1.92546 A35 1.93128 -0.00001 0.00004 -0.00012 -0.00008 1.93120 A36 1.89611 -0.00000 -0.00003 0.00002 -0.00002 1.89609 A37 1.89616 0.00000 0.00001 0.00001 0.00001 1.89617 A38 1.88898 0.00000 0.00001 -0.00002 -0.00002 1.88896 A39 1.98198 0.00000 -0.00002 0.00002 0.00000 1.98198 A40 2.14418 -0.00002 -0.00009 -0.00001 -0.00010 2.14407 A41 2.15672 0.00002 0.00011 -0.00001 0.00010 2.15682 A42 1.92808 0.00001 -0.00002 0.00008 0.00006 1.92814 A43 2.10543 -0.00000 0.00004 -0.00003 0.00001 2.10544 A44 2.24942 -0.00001 -0.00001 -0.00006 -0.00007 2.24935 A45 1.98967 -0.00001 0.00003 -0.00008 -0.00005 1.98963 A46 2.08875 0.00000 -0.00002 0.00003 0.00001 2.08876 A47 2.20466 0.00001 -0.00001 0.00005 0.00004 2.20470 A48 2.11512 0.00000 0.00006 0.00000 0.00006 2.11518 A49 2.09352 0.00001 -0.00006 0.00004 -0.00002 2.09350 A50 2.07454 -0.00001 -0.00000 -0.00004 -0.00004 2.07450 A51 2.10881 0.00000 -0.00000 0.00002 0.00002 2.10883 A52 2.09869 -0.00000 0.00001 -0.00000 0.00001 2.09869 A53 2.07554 -0.00000 -0.00001 -0.00002 -0.00003 2.07551 A54 2.09028 0.00001 -0.00000 0.00002 0.00002 2.09030 A55 2.09898 -0.00000 -0.00002 0.00001 -0.00001 2.09898 A56 2.09388 -0.00000 0.00002 -0.00003 -0.00001 2.09387 A57 2.09410 0.00001 0.00001 0.00002 0.00003 2.09413 A58 2.09532 0.00000 -0.00002 0.00003 0.00000 2.09533 A59 2.09376 -0.00001 0.00001 -0.00005 -0.00004 2.09372 A60 2.08999 0.00000 -0.00001 0.00002 0.00001 2.09000 A61 2.09379 -0.00000 0.00001 -0.00003 -0.00002 2.09377 A62 2.09940 0.00000 0.00000 0.00001 0.00001 2.09941 A63 2.10895 0.00001 0.00001 0.00002 0.00002 2.10898 A64 2.08317 -0.00001 -0.00004 -0.00003 -0.00008 2.08309 A65 2.09103 0.00000 0.00004 0.00001 0.00005 2.09108 A66 2.10016 -0.00002 0.00000 -0.00002 -0.00002 2.10014 A67 2.14137 0.00002 0.00001 0.00003 0.00004 2.14141 A68 2.04159 -0.00001 -0.00001 -0.00001 -0.00002 2.04157 A69 2.09506 0.00000 0.00000 -0.00001 -0.00000 2.09506 A70 2.08686 0.00001 0.00004 0.00003 0.00007 2.08694 A71 2.10126 -0.00001 -0.00004 -0.00003 -0.00007 2.10119 A72 2.06955 -0.00000 -0.00002 -0.00000 -0.00003 2.06952 A73 2.07641 -0.00001 0.00001 -0.00003 -0.00002 2.07639 A74 2.13723 0.00001 0.00001 0.00003 0.00004 2.13728 A75 2.06186 -0.00000 -0.00003 -0.00001 -0.00003 2.06183 A76 2.10172 0.00000 0.00002 0.00001 0.00003 2.10175 A77 2.11960 -0.00000 0.00001 -0.00000 0.00000 2.11961 A78 2.08277 -0.00000 0.00002 -0.00001 0.00001 2.08278 A79 2.11907 -0.00000 0.00001 -0.00002 -0.00000 2.11906 A80 2.08135 0.00000 -0.00003 0.00002 -0.00001 2.08134 A81 2.08300 0.00001 0.00003 0.00002 0.00004 2.08304 A82 2.05233 -0.00001 -0.00003 -0.00001 -0.00004 2.05229 A83 2.14785 -0.00001 -0.00000 -0.00000 -0.00000 2.14785 A84 3.14156 -0.00001 -0.00021 0.00014 -0.00007 3.14149 A85 3.14189 0.00000 0.00008 0.00013 0.00021 3.14210 D1 0.00088 0.00001 0.00027 -0.00010 0.00017 0.00105 D2 3.11657 0.00000 0.00024 -0.00018 0.00007 3.11664 D3 0.00694 -0.00001 -0.00016 -0.00005 -0.00022 0.00673 D4 -3.11220 -0.00000 -0.00024 0.00004 -0.00020 -3.11240 D5 1.28309 0.00000 0.00090 -0.00035 0.00054 1.28363 D6 -0.81968 0.00001 0.00090 -0.00025 0.00065 -0.81903 D7 -2.91895 -0.00001 0.00099 -0.00035 0.00064 -2.91831 D8 0.00127 0.00000 -0.00001 0.00020 0.00019 0.00146 D9 3.11710 -0.00000 -0.00007 -0.00003 -0.00010 3.11700 D10 -0.00213 0.00000 -0.00017 0.00023 0.00006 -0.00207 D11 -3.13223 0.00000 0.00017 -0.00007 0.00010 -3.13213 D12 -3.11519 0.00001 -0.00010 0.00048 0.00038 -3.11481 D13 0.03790 0.00001 0.00025 0.00018 0.00043 0.03832 D14 -1.55370 -0.00000 0.00081 -0.00003 0.00078 -1.55292 D15 2.58329 0.00000 0.00075 0.00009 0.00083 2.58413 D16 0.54482 0.00001 0.00075 0.00013 0.00088 0.54570 D17 1.55653 -0.00001 0.00073 -0.00031 0.00042 1.55695 D18 -0.58966 -0.00000 0.00067 -0.00019 0.00048 -0.58919 D19 -2.62813 0.00000 0.00067 -0.00015 0.00052 -2.62761 D20 -0.00004 -0.00001 0.00018 -0.00057 -0.00039 -0.00043 D21 3.13375 0.00000 -0.00007 0.00006 -0.00001 3.13375 D22 -0.00118 0.00001 -0.00028 0.00070 0.00042 -0.00076 D23 -3.13482 0.00000 -0.00003 0.00006 0.00003 -3.13479 D24 0.00193 -0.00001 0.00026 -0.00053 -0.00027 0.00166 D25 3.13152 -0.00001 -0.00010 -0.00022 -0.00032 3.13121 D26 -0.00851 -0.00000 -0.00030 0.00023 -0.00007 -0.00858 D27 -3.12399 0.00000 -0.00027 0.00030 0.00004 -3.12395 D28 0.01419 -0.00001 0.00017 -0.00027 -0.00010 0.01409 D29 -3.14145 -0.00000 0.00002 -0.00008 -0.00006 -3.14152 D30 0.93047 0.00001 -0.00004 0.00012 0.00008 0.93055 D31 3.04513 -0.00001 -0.00007 -0.00006 -0.00013 3.04500 D32 -1.12408 0.00001 0.00006 0.00003 0.00008 -1.12400 D33 3.05872 0.00001 -0.00003 0.00003 0.00000 3.05873 D34 -1.10980 -0.00001 -0.00006 -0.00015 -0.00022 -1.11001 D35 1.00417 0.00001 0.00007 -0.00006 0.00000 1.00418 D36 -1.13773 0.00001 -0.00004 0.00007 0.00003 -1.13770 D37 0.97693 -0.00001 -0.00007 -0.00012 -0.00018 0.97675 D38 3.09090 0.00001 0.00006 -0.00003 0.00003 3.09094 D39 -1.05868 -0.00000 0.00020 0.00000 0.00020 -1.05848 D40 1.07089 0.00001 0.00016 0.00009 0.00025 1.07114 D41 3.13514 -0.00000 0.00029 -0.00010 0.00018 3.13533 D42 3.11514 0.00000 0.00020 0.00016 0.00036 3.11549 D43 -1.03848 0.00001 0.00016 0.00025 0.00041 -1.03807 D44 1.02578 -0.00000 0.00028 0.00006 0.00034 1.02612 D45 1.00782 0.00000 -0.00001 0.00014 0.00012 1.00795 D46 3.13739 0.00001 -0.00005 0.00022 0.00018 3.13757 D47 -1.08154 -0.00000 0.00007 0.00003 0.00011 -1.08143 D48 -0.01077 -0.00000 0.00035 -0.00005 0.00030 -0.01047 D49 -3.13970 0.00001 0.00022 0.00020 0.00042 -3.13928 D50 2.07156 0.00000 0.00036 -0.00007 0.00029 2.07185 D51 -1.05737 0.00001 0.00023 0.00018 0.00041 -1.05696 D52 -2.10980 0.00001 0.00048 -0.00002 0.00046 -2.10934 D53 1.04445 0.00002 0.00035 0.00023 0.00058 1.04503 D54 1.00842 -0.00001 0.00029 -0.00009 0.00020 1.00862 D55 3.10315 -0.00000 0.00023 0.00001 0.00024 3.10339 D56 -1.09010 -0.00001 0.00022 -0.00007 0.00015 -1.08995 D57 -1.13132 0.00000 0.00028 -0.00001 0.00027 -1.13105 D58 0.96341 0.00001 0.00022 0.00009 0.00031 0.96372 D59 3.05334 0.00000 0.00022 0.00001 0.00022 3.05356 D60 3.08736 0.00000 0.00025 0.00002 0.00026 3.08762 D61 -1.10109 0.00001 0.00019 0.00011 0.00031 -1.10079 D62 0.98884 0.00000 0.00019 0.00003 0.00021 0.98906 D63 2.36448 -0.00000 -0.00142 0.00000 -0.00141 2.36307 D64 -0.80561 -0.00001 -0.00145 -0.00008 -0.00153 -0.80714 D65 -1.76747 0.00000 -0.00146 0.00006 -0.00140 -1.76887 D66 1.34563 -0.00000 -0.00149 -0.00002 -0.00152 1.34411 D67 0.30407 0.00000 -0.00151 0.00012 -0.00139 0.30268 D68 -2.86602 -0.00000 -0.00154 0.00004 -0.00151 -2.86753 D69 -0.01325 0.00001 0.00004 0.00019 0.00023 -0.01302 D70 -3.13969 0.00001 0.00020 -0.00002 0.00018 -3.13950 D71 3.10353 0.00000 0.00012 0.00009 0.00021 3.10374 D72 -0.02291 -0.00000 0.00028 -0.00011 0.00017 -0.02274 D73 2.86541 0.00001 0.00062 0.00052 0.00114 2.86656 D74 -0.27718 0.00001 0.00057 0.00054 0.00112 -0.27607 D75 -0.29211 0.00001 0.00045 0.00074 0.00119 -0.29092 D76 2.84848 0.00001 0.00040 0.00076 0.00116 2.84964 D77 3.13045 0.00000 -0.00009 0.00013 0.00004 3.13049 D78 -0.02982 0.00000 -0.00005 0.00013 0.00008 -0.02974 D79 -0.01015 0.00000 -0.00004 0.00011 0.00007 -0.01008 D80 3.11277 0.00000 -0.00000 0.00011 0.00010 3.11287 D81 -3.13364 -0.00000 0.00009 -0.00011 -0.00002 -3.13366 D82 -0.00085 -0.00000 0.00015 -0.00014 0.00001 -0.00084 D83 0.00697 -0.00000 0.00005 -0.00009 -0.00005 0.00693 D84 3.13977 -0.00000 0.00010 -0.00012 -0.00002 3.13975 D85 0.00643 -0.00000 0.00001 -0.00005 -0.00004 0.00638 D86 3.13853 -0.00000 0.00002 -0.00004 -0.00002 3.13850 D87 -3.11673 -0.00000 -0.00003 -0.00004 -0.00008 -3.11681 D88 0.01537 -0.00000 -0.00002 -0.00004 -0.00006 0.01531 D89 3.13862 -0.00000 0.00004 -0.00003 0.00000 3.13863 D90 0.00059 -0.00000 0.00003 -0.00004 -0.00001 0.00058 D91 0.00650 -0.00000 0.00003 -0.00004 -0.00001 0.00648 D92 -3.13154 -0.00000 0.00002 -0.00004 -0.00002 -3.13157 D93 3.14144 0.00000 -0.00004 0.00005 0.00002 3.14145 D94 0.00369 0.00000 -0.00004 0.00004 0.00000 0.00369 D95 -0.00371 0.00000 -0.00003 0.00006 0.00003 -0.00369 D96 -3.14146 0.00000 -0.00003 0.00004 0.00002 -3.14145 D97 -0.00013 0.00000 -0.00001 0.00001 -0.00000 -0.00013 D98 -3.13289 0.00000 -0.00006 0.00003 -0.00003 -3.13292 D99 3.13760 0.00000 -0.00001 0.00002 0.00001 3.13761 D100 0.00485 0.00000 -0.00006 0.00004 -0.00002 0.00483 D101 -3.12921 0.00000 -0.00012 0.00016 0.00004 -3.12917 D102 0.01314 0.00000 -0.00011 0.00019 0.00008 0.01322 D103 0.00043 -0.00000 0.00001 -0.00008 -0.00008 0.00035 D104 -3.14040 -0.00000 0.00002 -0.00005 -0.00003 -3.14044 D105 -0.00963 0.00000 0.00026 -0.00018 0.00009 -0.00954 D106 3.12971 -0.00000 0.00011 -0.00011 -0.00000 3.12971 D107 -3.13897 0.00001 0.00014 0.00007 0.00021 -3.13876 D108 0.00038 0.00000 -0.00002 0.00013 0.00011 0.00049 D109 3.14072 0.00000 -0.00000 -0.00001 -0.00001 3.14071 D110 -0.00097 0.00000 -0.00001 -0.00000 -0.00001 -0.00097 D111 -0.00164 -0.00000 -0.00001 -0.00004 -0.00006 -0.00170 D112 3.13986 -0.00000 -0.00002 -0.00003 -0.00005 3.13981 D113 -3.14102 0.00000 0.00001 0.00005 0.00006 -3.14095 D114 0.00059 0.00000 -0.00002 0.00003 0.00001 0.00061 D115 0.00067 0.00000 0.00002 0.00004 0.00006 0.00073 D116 -3.14091 -0.00000 -0.00001 0.00002 0.00001 -3.14090 D117 0.00013 -0.00000 -0.00002 0.00000 -0.00002 0.00011 D118 -3.14078 -0.00000 -0.00005 -0.00003 -0.00008 -3.14086 D119 -3.14147 0.00000 0.00000 0.00003 0.00003 -3.14144 D120 0.00080 -0.00000 -0.00002 -0.00001 -0.00003 0.00077 D121 3.13872 -0.00001 -0.00012 -0.00003 -0.00016 3.13856 D122 -0.00066 -0.00000 0.00003 -0.00009 -0.00007 -0.00073 D123 -0.00354 -0.00001 -0.00010 0.00000 -0.00010 -0.00364 D124 3.14026 0.00000 0.00005 -0.00006 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.005949 0.000006 NO RMS Displacement 0.001060 0.000004 NO Predicted change in Energy=-1.351851D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965547 7.978789 6.699250 2 9 0 -1.992292 10.817631 2.789794 3 9 0 2.392523 9.343836 -0.040495 4 8 0 1.083849 8.428364 4.481602 5 7 0 1.110356 11.215513 5.090514 6 7 0 2.126517 10.941844 5.936908 7 7 0 2.678551 12.654583 4.565522 8 7 0 -0.489267 7.379987 6.492267 9 7 0 3.766146 4.198827 11.971843 10 6 0 3.039332 11.829709 5.582408 11 6 0 1.456930 12.234385 4.282709 12 6 0 -0.109816 10.439201 5.114588 13 6 0 -0.053049 9.196436 4.183062 14 6 0 -1.352450 8.344776 4.379871 15 6 0 -1.369824 7.119744 3.455949 16 6 0 -1.475393 7.895613 5.810334 17 6 0 -2.183690 7.276703 8.054149 18 6 0 -0.863993 7.029926 7.772005 19 6 0 2.981028 4.681083 11.261816 20 6 0 0.123672 6.433155 8.681740 21 6 0 -0.109321 6.365007 10.063828 22 6 0 0.821223 5.789022 10.913009 23 6 0 2.016214 5.273014 10.389633 24 6 0 2.264636 5.342430 9.011622 25 6 0 1.324258 5.917824 8.171327 26 6 0 0.072486 9.645861 2.731194 27 6 0 1.189055 9.284237 1.975358 28 6 0 1.304058 9.708538 0.660260 29 6 0 0.340519 10.492280 0.044393 30 6 0 -0.778046 10.860144 0.785653 31 6 0 -0.890928 10.436090 2.100031 32 1 0 3.997552 11.886789 6.081593 33 1 0 0.797394 12.635604 3.525933 34 1 0 0.897394 7.979615 5.330323 35 1 0 -2.210702 8.979800 4.144163 36 1 0 -2.733902 7.068579 8.960608 37 1 0 -1.018325 6.780626 10.485987 38 1 0 0.633002 5.743786 11.980233 39 1 0 3.188561 4.943329 8.606868 40 1 0 1.511767 5.964762 7.104499 41 1 0 1.961418 8.671268 2.422660 42 1 0 0.463825 10.804979 -0.986352 43 1 0 -1.564327 11.471484 0.356701 44 1 0 -0.942186 11.087657 4.836901 45 1 0 -0.251405 10.115266 6.147007 46 1 0 -0.490390 6.497011 3.635695 47 1 0 -2.265428 6.520128 3.637429 48 1 0 -1.371342 7.427776 2.407564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928498 0.000000 3 F 8.717593 5.423025 0.000000 4 O 4.638717 4.246582 4.795839 0.000000 5 N 5.447697 3.883046 5.610203 2.853012 0.000000 6 N 5.940536 5.185011 6.193039 3.085880 1.350504 7 N 7.633589 5.323943 5.679635 4.517858 2.192207 8 N 2.556045 5.271127 7.405295 2.759812 4.385768 9 N 9.349012 12.699535 13.139795 9.010405 10.180362 10 C 7.220491 5.842964 6.181826 4.074903 2.083301 11 C 6.596065 4.016605 5.284004 3.829432 1.345646 12 C 4.089007 3.015227 5.834073 2.422597 1.446396 13 C 4.036893 2.886197 4.882723 1.404136 2.500730 14 C 2.848780 3.008779 5.878994 2.439855 3.848579 15 C 3.715278 3.808621 5.597049 2.963944 5.059488 16 C 1.737138 4.234269 7.161726 2.932418 4.269190 17 C 1.714635 6.347301 9.525651 4.976568 5.928583 18 C 2.543161 6.359417 8.774636 4.071421 5.348606 19 C 8.188628 11.583017 12.240500 7.975757 9.180586 20 C 3.982778 7.643033 9.470857 4.748048 6.061468 21 C 4.699224 8.734015 10.827280 6.069790 7.053288 22 C 6.073753 9.959387 11.622604 6.956874 7.964412 23 C 6.764472 10.225872 11.202713 6.762424 8.013398 24 C 6.297004 9.317210 9.897900 5.606989 7.155456 25 C 4.981667 7.998031 8.961739 4.469304 6.132102 26 C 5.268230 2.374824 3.627126 2.359891 3.017842 27 C 6.424957 3.624302 2.348521 2.650443 3.666090 28 C 7.595456 4.078103 1.344924 4.036086 4.683550 29 C 7.844414 3.617332 2.353050 4.949860 5.155488 30 C 6.932388 2.343669 3.610293 4.800026 4.714253 31 C 5.612058 1.354381 4.068896 3.688169 3.681797 32 H 8.008665 6.917895 6.820755 4.796910 3.125500 33 H 6.776105 3.410172 5.108775 4.323914 2.136006 34 H 4.098325 4.781098 5.739529 0.977992 3.251752 35 H 2.846100 2.293390 6.231658 3.357383 4.113809 36 H 2.448649 7.258397 10.605512 6.040342 6.852227 37 H 4.423419 8.745136 11.358290 6.571668 7.301413 38 H 6.770049 10.821286 12.670997 7.977448 8.811122 39 H 7.122224 9.756383 9.735246 5.795955 7.484917 40 H 4.926141 7.378715 7.952660 3.623815 5.638054 41 H 6.560773 4.513699 2.589465 2.251305 3.783508 42 H 8.877861 4.504658 2.597972 5.994268 6.124936 43 H 7.374976 2.555508 4.510134 5.769595 5.443201 44 H 4.150589 2.316524 6.160372 3.361978 2.072100 45 H 3.498009 3.846412 6.772787 2.720683 2.044778 46 H 4.208021 4.651775 5.470829 2.631333 5.190679 47 H 3.463035 4.388806 6.572439 3.946093 5.962719 48 H 4.611255 3.467390 4.881696 3.366122 5.263459 6 7 8 9 10 6 N 0.000000 7 N 2.262502 0.000000 8 N 4.453939 6.447385 0.000000 9 N 9.196580 11.293195 7.632435 0.000000 10 C 1.321819 1.358174 5.751424 9.979153 0.000000 11 C 2.203495 1.322463 5.677588 11.358937 2.087338 12 C 2.435169 3.603385 3.376502 10.049243 3.474119 13 C 3.297413 4.423425 2.970219 10.011365 4.295942 14 C 4.612195 5.904055 2.477523 10.051217 5.733987 15 C 5.743519 6.946577 3.172118 10.364863 6.793104 16 C 4.719036 6.438370 1.305124 8.894051 5.992646 17 C 6.041014 8.045713 2.306775 7.760296 7.356584 18 C 5.254886 7.380238 1.378656 6.862357 6.562636 19 C 8.263290 10.416743 6.486573 1.163236 9.130276 20 C 5.645685 7.885228 2.462920 5.393016 6.872389 21 C 6.555752 8.806950 3.732371 4.832401 7.736932 22 C 7.281274 9.532900 4.877655 3.510330 8.356148 23 C 7.209339 9.425844 5.089817 2.592205 8.194293 24 C 6.389552 8.567771 4.252384 3.510736 7.378649 25 C 5.556709 7.760145 2.871591 4.833393 6.677901 26 C 4.021843 4.382777 4.426672 11.344729 4.658410 27 C 4.395495 4.504085 5.181255 11.507932 4.786833 28 C 5.480921 5.081287 6.530733 12.820713 5.633656 29 C 6.173624 5.530150 7.207634 13.914256 6.304119 30 C 5.914271 5.427291 6.690316 13.789622 6.206552 31 C 4.907381 4.872529 5.365896 12.571573 5.432869 32 H 2.101102 2.151219 6.372712 9.687793 1.081957 33 H 3.232367 2.149386 6.170587 12.301467 3.147196 34 H 3.263968 5.060905 1.905911 8.162958 4.413011 35 H 5.086750 6.130772 3.322098 10.947739 6.144379 36 H 6.911484 8.933916 3.350831 7.717100 8.210409 37 H 6.920974 9.122618 4.072951 5.636011 8.124217 38 H 8.110003 10.340276 5.835615 3.493360 9.152105 39 H 6.651226 8.721011 4.892368 3.494416 7.522756 40 H 5.149032 7.249930 2.526228 5.647281 6.248826 41 H 4.187209 4.579621 4.922903 10.697975 4.595831 42 H 7.121433 6.256944 8.280621 14.915139 7.129651 43 H 6.711301 6.092283 7.452602 14.704319 6.973522 44 H 3.263161 3.954572 4.085607 10.978696 4.118119 45 H 2.526240 4.187346 2.767224 9.223539 3.753270 46 H 5.648037 6.987307 2.989926 9.638003 6.684781 47 H 6.642918 7.933210 3.470476 10.546600 7.753391 48 H 6.086047 6.955424 4.179131 11.326752 6.993618 11 12 13 14 15 11 C 0.000000 12 C 2.523768 0.000000 13 C 3.393980 1.554164 0.000000 14 C 4.799074 2.543730 1.566046 0.000000 15 C 5.902002 3.918864 2.564223 1.534483 0.000000 16 C 5.455008 2.969630 2.522542 1.504356 2.481178 17 C 7.215018 4.789923 4.817708 3.915617 4.672307 18 C 6.681936 4.387915 4.269883 3.670694 4.346524 19 C 10.396307 8.972048 8.927642 8.919801 9.263290 20 C 7.401576 5.369123 5.282523 4.933489 5.478214 21 C 8.385946 6.410463 6.527141 6.145912 6.769237 22 C 9.268642 7.490840 7.593879 7.344292 7.885382 23 C 9.277286 7.683462 7.628671 7.543266 7.934207 24 C 8.397265 6.841196 6.598486 6.599281 6.872674 25 C 7.418753 5.642966 5.343456 5.237366 5.562147 26 C 3.320292 2.518569 1.525013 2.537992 2.997799 27 C 3.754863 3.588283 2.534658 3.622639 3.664020 28 C 4.418756 4.730111 3.809741 4.769946 4.654823 29 C 4.716421 5.090432 4.354617 5.125845 5.092935 30 C 4.371848 4.400387 3.851745 4.424412 4.633711 31 C 3.675647 3.114114 2.564723 3.127981 3.614693 32 H 3.132343 4.461063 5.220133 6.638090 7.643786 33 H 1.081052 2.858504 3.603186 4.874653 5.926757 34 H 4.417425 2.666566 1.923590 2.469514 3.064789 35 H 4.905410 2.735928 2.168850 1.093348 2.154187 36 H 8.132119 5.747937 5.877048 4.951792 5.671384 37 H 8.622705 6.562201 6.818706 6.312120 7.046984 38 H 10.102406 8.350794 8.554959 8.274821 8.863858 39 H 8.651960 7.299309 6.940246 7.075177 7.214404 40 H 6.875586 5.158476 4.628948 4.614304 4.790560 41 H 4.050938 3.829109 2.726334 3.862512 3.817341 42 H 5.549095 6.138756 5.438512 6.176390 6.056175 43 H 5.012339 5.081211 4.701154 5.099715 5.346103 44 H 2.716224 1.091075 2.189700 2.810798 4.223060 45 H 3.299195 1.091270 2.177308 2.733076 4.179211 46 H 6.093287 4.227626 2.788866 2.170526 1.092479 47 H 6.850188 4.710392 3.514962 2.171196 1.092969 48 H 5.883773 4.241239 2.831687 2.175142 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432989 0.000000 18 C 2.229658 1.371898 0.000000 19 C 7.740255 6.610650 5.699126 0.000000 20 C 3.597327 2.535619 1.469434 4.229780 0.000000 21 C 4.722406 3.028698 2.502819 3.717665 1.403245 22 C 5.979086 4.406334 3.774348 2.452336 2.424881 23 C 6.327664 5.206578 4.270166 1.428969 2.800811 24 C 5.545701 4.944267 3.764653 2.452340 2.425331 25 C 4.162209 3.763772 2.486900 3.718271 1.402674 26 C 3.865282 6.247967 5.755857 10.289808 6.762625 27 C 4.871817 7.235835 6.549660 10.518484 7.364732 28 C 6.126607 8.529232 7.902678 11.852448 8.744460 29 C 6.579232 8.992650 8.553054 12.906311 9.546061 30 C 5.875556 8.224835 7.967878 12.730335 9.097226 31 C 4.534531 6.863270 6.616190 11.491321 7.769929 32 H 6.779101 7.959374 7.076810 8.932538 7.177035 33 H 5.731629 7.622954 7.225854 11.308694 8.093616 34 H 2.422310 4.172097 3.156930 7.099610 3.771231 35 H 2.119497 4.264887 4.333229 9.802756 5.703009 36 H 3.491712 1.080610 2.216039 6.607278 2.940622 37 H 4.828440 2.741898 2.729774 4.583102 2.163377 38 H 6.866100 5.069292 4.648046 2.675573 3.408034 39 H 6.187815 5.883130 4.634014 2.675928 3.408627 40 H 3.784993 4.034777 2.687820 4.592368 2.152647 41 H 4.887704 7.130246 6.268369 9.751506 6.896561 42 H 7.643292 10.059260 9.629275 13.923219 10.616051 43 H 6.522030 8.788089 8.672061 13.626861 9.876253 44 H 3.379501 5.139590 5.008605 9.885107 6.130516 45 H 2.557021 3.927894 3.540508 8.132665 4.485921 46 H 2.766835 4.795615 4.187200 8.573568 5.083672 47 H 2.690284 4.481797 4.395297 9.436030 5.582153 48 H 3.436356 5.706720 5.403047 10.241349 6.526072 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411741 1.402921 0.000000 24 C 2.790784 2.428613 1.401945 0.000000 25 C 2.415922 2.790422 2.411528 1.386176 0.000000 26 C 8.035209 9.076228 9.030591 7.922677 6.712693 27 C 8.696611 9.603824 9.358106 8.136568 7.052734 28 C 10.079878 10.987020 10.716424 9.472637 8.413445 29 C 10.845544 11.852364 11.707805 10.518287 9.377657 30 C 10.331408 11.438413 11.456891 10.361933 9.132053 31 C 8.978123 10.109169 10.189521 9.147297 7.885583 32 H 7.950767 8.403238 8.137994 7.376768 6.866006 33 H 9.104208 10.071999 10.139214 9.243158 8.184488 34 H 5.101618 5.997573 5.845860 4.730334 3.536171 35 H 6.804071 8.074089 8.403154 7.546607 6.171685 36 H 2.932666 4.253005 5.275392 5.288438 4.291370 37 H 1.085009 2.132971 3.389779 3.875564 3.404375 38 H 2.146989 1.084638 2.159840 3.411153 3.875033 39 H 3.875556 3.411418 2.159015 1.084779 2.148247 40 H 3.397904 3.874595 3.394863 2.142715 1.084198 41 H 8.245863 9.038441 8.661629 7.388337 6.405826 42 H 11.922597 12.918295 12.744630 11.534376 10.415743 43 H 11.064424 12.223619 12.324814 11.275368 10.012764 44 H 7.093508 8.252529 8.567091 7.792281 6.556092 45 H 5.424584 6.525465 6.825641 6.108718 4.919258 46 H 6.440772 7.428383 7.307320 6.150107 4.919387 47 H 6.780226 7.937002 8.091972 7.126738 5.814193 48 H 7.832021 8.935069 8.934874 7.821930 6.539662 26 27 28 29 30 26 C 0.000000 27 C 1.395989 0.000000 28 C 2.410283 1.386629 0.000000 29 C 2.829693 2.430638 1.386344 0.000000 30 C 2.446021 2.787179 2.382662 1.391395 0.000000 31 C 1.396781 2.380890 2.724011 2.396929 1.385696 32 H 5.626107 5.614455 6.433548 7.194883 7.204674 33 H 3.177368 3.713400 4.127530 4.113842 3.625383 34 H 3.195672 3.611495 4.996402 5.879171 5.635474 35 H 2.766418 4.044100 5.002217 5.060083 4.107041 36 H 7.302315 8.312187 9.600535 10.033578 9.221238 37 H 8.338840 9.141740 10.512423 11.164664 10.526000 38 H 10.054108 10.627394 12.012966 12.849047 12.388978 39 H 8.145384 8.174255 9.455535 10.593308 10.578945 40 H 5.894728 6.118100 7.455683 8.468490 8.314796 41 H 2.147810 1.082754 2.148046 3.405811 3.869836 42 H 3.913674 3.407394 2.149303 1.084168 2.164552 43 H 3.413250 3.871073 3.380497 2.164444 1.084423 44 H 2.746331 3.997866 4.938816 4.996793 4.060950 45 H 3.463095 4.490901 5.717454 6.142834 5.438411 46 H 3.324185 3.653202 4.731507 5.435994 5.219427 47 H 4.007158 4.726122 5.636553 5.956413 5.401914 48 H 2.666323 3.192003 3.925903 4.231576 3.842363 31 32 33 34 35 31 C 0.000000 32 H 6.469514 0.000000 33 H 3.117931 4.163309 0.000000 34 H 4.434766 5.043947 4.994403 0.000000 35 H 2.835676 7.123668 4.774490 3.473846 0.000000 36 H 7.861565 8.764494 8.543858 5.214908 5.208133 37 H 9.148929 8.404202 9.274695 5.629247 6.817394 38 H 11.043481 9.156999 10.908683 7.020693 8.942171 39 H 9.442012 7.432572 9.523901 5.020382 8.084608 40 H 7.128143 6.503527 7.603723 2.754050 5.631236 41 H 3.369654 5.279509 4.276462 3.172544 4.523865 42 H 3.390751 7.975801 4.880899 6.933328 6.066840 43 H 2.136517 7.992582 4.120307 6.556686 4.579427 44 H 2.813827 5.156442 2.672249 3.645194 2.555793 45 H 4.109737 4.603935 3.784457 2.558850 3.023163 46 H 4.246768 7.427904 6.273178 2.644962 3.063047 47 H 4.425789 8.602320 6.840494 3.872910 2.511924 48 H 3.061916 7.887098 5.751143 3.740883 2.475698 36 37 38 39 40 36 H 0.000000 37 H 2.313633 0.000000 38 H 4.712669 2.456560 0.000000 39 H 6.302173 4.960307 4.307111 0.000000 40 H 4.763324 4.301332 4.959217 2.472262 0.000000 41 H 8.207278 8.801741 10.083751 7.324469 5.426507 42 H 11.096313 12.247724 13.920366 11.567757 9.486187 43 H 9.735538 11.176077 13.143107 11.544350 9.236835 44 H 6.030605 7.104117 9.058993 8.308339 6.116203 45 H 4.833367 5.525824 7.342923 6.680810 4.610016 46 H 5.806440 6.876457 8.453441 6.376611 4.040362 47 H 5.371825 6.966051 8.866001 7.545039 5.157151 48 H 6.702834 8.111987 9.924172 8.086814 5.702098 41 42 43 44 45 41 H 0.000000 42 H 4.291488 0.000000 43 H 4.953814 2.522186 0.000000 44 H 4.483125 5.997253 4.539446 0.000000 45 H 4.566452 7.202227 6.090217 1.771751 0.000000 46 H 3.494311 6.390025 6.053968 4.766660 4.410847 47 H 4.895845 6.869361 5.980857 4.904286 4.824861 48 H 3.557217 5.127573 4.538156 4.413681 4.739230 46 47 48 46 H 0.000000 47 H 1.775190 0.000000 48 H 1.775023 1.770814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292859 0.0722005 0.0655559 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1163970643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.002142 0.000395 -0.000187 Rot= 1.000000 -0.000006 -0.000023 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2310 238. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026670 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000804 -0.000007337 0.000012960 2 9 0.000010043 -0.000006532 -0.000000727 3 9 0.000007017 -0.000000906 -0.000007108 4 8 0.000023266 0.000000173 -0.000034409 5 7 0.000003145 0.000018928 -0.000004746 6 7 0.000001153 0.000008394 0.000028983 7 7 -0.000007446 0.000028401 0.000010175 8 7 -0.000004841 0.000007508 -0.000016994 9 7 -0.000000787 0.000006677 -0.000004106 10 6 -0.000003915 -0.000035221 -0.000023400 11 6 0.000008211 -0.000023315 -0.000007240 12 6 0.000002968 -0.000012624 -0.000005755 13 6 0.000006789 0.000029045 -0.000017666 14 6 -0.000011466 -0.000023629 -0.000006488 15 6 0.000004074 0.000003260 0.000004268 16 6 0.000001202 0.000001343 0.000008546 17 6 -0.000002164 0.000021911 -0.000015126 18 6 0.000003763 -0.000014560 0.000019108 19 6 -0.000001486 -0.000016323 0.000003096 20 6 0.000001624 0.000003895 -0.000012646 21 6 -0.000004809 -0.000003699 -0.000005825 22 6 0.000003211 0.000000416 -0.000001752 23 6 -0.000001883 0.000004921 0.000000628 24 6 -0.000001837 0.000001667 -0.000004763 25 6 0.000001761 0.000005483 0.000005309 26 6 -0.000003638 0.000005352 0.000005259 27 6 0.000006449 0.000000800 -0.000003927 28 6 -0.000013631 0.000002303 0.000010289 29 6 0.000005625 0.000001383 -0.000001595 30 6 0.000000194 0.000001243 -0.000000062 31 6 -0.000014230 0.000010985 0.000003198 32 1 -0.000000055 0.000000633 -0.000000529 33 1 -0.000001495 0.000000507 0.000000579 34 1 -0.000003655 -0.000027014 0.000054149 35 1 -0.000001215 0.000004165 0.000004052 36 1 -0.000002265 0.000000670 -0.000000241 37 1 0.000000958 -0.000005687 0.000004214 38 1 -0.000001395 -0.000001050 -0.000000439 39 1 -0.000000579 -0.000001205 -0.000001671 40 1 0.000001067 -0.000005216 -0.000000465 41 1 -0.000002484 -0.000000206 -0.000001605 42 1 -0.000000950 0.000000446 0.000000756 43 1 0.000000349 0.000001133 -0.000000751 44 1 0.000000008 0.000002221 0.000001682 45 1 -0.000000282 0.000003552 0.000002931 46 1 -0.000001871 0.000001819 -0.000001345 47 1 -0.000001740 0.000001160 -0.000001016 48 1 -0.000001952 0.000004129 0.000002215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054149 RMS 0.000010627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060127 RMS 0.000006351 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.09D-07 DEPred=-1.35D-07 R= 8.05D-01 Trust test= 8.05D-01 RLast= 5.11D-03 DXMaxT set to 7.64D-02 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00168 0.00304 0.00322 0.00588 0.00806 Eigenvalues --- 0.00948 0.01063 0.01301 0.01569 0.01616 Eigenvalues --- 0.01792 0.01875 0.02056 0.02068 0.02085 Eigenvalues --- 0.02130 0.02138 0.02167 0.02172 0.02174 Eigenvalues --- 0.02176 0.02202 0.02206 0.02209 0.02228 Eigenvalues --- 0.02235 0.02248 0.02256 0.02262 0.02266 Eigenvalues --- 0.02368 0.02477 0.02508 0.03058 0.03721 Eigenvalues --- 0.04374 0.04602 0.04845 0.05191 0.05458 Eigenvalues --- 0.05542 0.05605 0.05940 0.06183 0.06578 Eigenvalues --- 0.06956 0.08295 0.08538 0.09595 0.12686 Eigenvalues --- 0.15243 0.15715 0.15836 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16014 0.16035 0.16181 0.16786 0.18208 Eigenvalues --- 0.18954 0.19281 0.20603 0.22029 0.22273 Eigenvalues --- 0.22328 0.22883 0.23297 0.23405 0.23724 Eigenvalues --- 0.23971 0.24560 0.24788 0.24971 0.24988 Eigenvalues --- 0.25019 0.25063 0.25239 0.25810 0.26808 Eigenvalues --- 0.27634 0.28254 0.29161 0.29698 0.30612 Eigenvalues --- 0.31115 0.33246 0.33886 0.34463 0.34503 Eigenvalues --- 0.34541 0.34622 0.34703 0.34794 0.35322 Eigenvalues --- 0.35414 0.35447 0.35467 0.35488 0.35493 Eigenvalues --- 0.35670 0.35824 0.35881 0.35993 0.36306 Eigenvalues --- 0.38940 0.39992 0.40978 0.41623 0.42343 Eigenvalues --- 0.42949 0.43239 0.45374 0.46362 0.46465 Eigenvalues --- 0.46738 0.46764 0.46885 0.47364 0.47605 Eigenvalues --- 0.47706 0.47998 0.49780 0.51164 0.52219 Eigenvalues --- 0.52925 0.53984 0.54979 0.57037 0.59445 Eigenvalues --- 0.62745 0.66641 1.25863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.80308154D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09048 0.07281 -0.12552 -0.07256 0.00134 RFO-DIIS coefs: -0.06120 0.04336 0.03059 0.00423 0.01647 Iteration 1 RMS(Cart)= 0.00042337 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28271 0.00000 0.00006 -0.00001 0.00006 3.28277 R2 3.24019 -0.00001 0.00002 -0.00006 -0.00004 3.24015 R3 2.55941 -0.00001 -0.00001 -0.00002 -0.00002 2.55939 R4 2.54154 0.00001 0.00001 0.00001 0.00003 2.54157 R5 2.65343 0.00003 -0.00001 0.00007 0.00007 2.65350 R6 1.84814 0.00006 -0.00005 0.00013 0.00008 1.84822 R7 2.55208 0.00000 0.00002 0.00001 0.00003 2.55211 R8 2.54290 -0.00001 -0.00002 -0.00001 -0.00003 2.54287 R9 2.73329 -0.00000 0.00000 0.00002 0.00002 2.73331 R10 2.49788 -0.00001 -0.00001 -0.00001 -0.00002 2.49786 R11 2.56658 0.00001 0.00001 0.00001 0.00002 2.56660 R12 2.49909 -0.00001 0.00001 0.00000 0.00001 2.49910 R13 2.46633 -0.00001 -0.00004 -0.00001 -0.00004 2.46628 R14 2.60528 0.00000 0.00002 0.00000 0.00002 2.60530 R15 2.19820 -0.00001 0.00000 -0.00000 0.00000 2.19820 R16 2.04460 -0.00000 0.00000 -0.00000 0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93695 -0.00001 -0.00006 0.00004 -0.00002 2.93693 R19 2.06183 0.00000 0.00001 -0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 -0.00000 0.00000 2.06220 R21 2.95940 0.00002 -0.00003 0.00012 0.00010 2.95950 R22 2.88186 0.00000 -0.00008 0.00006 -0.00002 2.88184 R23 2.89975 -0.00001 -0.00001 -0.00002 -0.00003 2.89972 R24 2.84282 -0.00001 -0.00002 -0.00000 -0.00002 2.84280 R25 2.06613 0.00000 0.00000 -0.00001 -0.00001 2.06612 R26 2.06449 -0.00000 -0.00001 -0.00000 -0.00001 2.06447 R27 2.06541 0.00000 0.00001 -0.00000 0.00001 2.06542 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00001 2.06490 R29 2.59251 0.00000 -0.00001 0.00001 0.00001 2.59252 R30 2.04206 0.00000 -0.00000 0.00001 0.00000 2.04206 R31 2.77683 -0.00001 0.00001 -0.00003 -0.00002 2.77681 R32 2.70036 0.00000 0.00001 -0.00000 0.00000 2.70036 R33 2.65175 0.00000 -0.00002 0.00001 -0.00001 2.65174 R34 2.65067 -0.00000 -0.00001 0.00001 0.00000 2.65067 R35 2.61765 -0.00000 0.00001 -0.00001 0.00001 2.61765 R36 2.05037 -0.00000 -0.00000 -0.00000 -0.00001 2.05036 R37 2.65114 -0.00000 -0.00002 0.00001 -0.00002 2.65112 R38 2.04967 0.00000 -0.00001 0.00000 -0.00000 2.04967 R39 2.64929 0.00000 -0.00001 0.00001 0.00000 2.64929 R40 2.61949 -0.00000 0.00001 -0.00001 -0.00001 2.61949 R41 2.04994 0.00000 -0.00001 0.00000 -0.00000 2.04993 R42 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63804 0.00000 0.00000 0.00001 0.00001 2.63805 R44 2.63953 0.00000 -0.00002 0.00003 0.00001 2.63954 R45 2.62035 -0.00000 -0.00002 0.00000 -0.00002 2.62033 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.61981 -0.00000 0.00001 -0.00001 0.00000 2.61981 R48 2.62935 0.00000 -0.00001 -0.00000 -0.00001 2.62935 R49 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00001 0.00000 0.00002 2.61860 R51 2.04926 0.00000 -0.00000 0.00000 -0.00000 2.04926 A1 1.56439 -0.00000 -0.00002 -0.00000 -0.00003 1.56436 A2 1.85577 0.00001 -0.00004 0.00009 0.00006 1.85583 A3 1.91333 0.00001 -0.00000 0.00001 0.00001 1.91333 A4 2.11245 0.00000 -0.00003 0.00003 -0.00000 2.11244 A5 2.25705 -0.00001 0.00002 -0.00003 -0.00001 2.25705 A6 1.78791 -0.00001 -0.00000 -0.00001 -0.00001 1.78790 A7 1.78495 -0.00001 -0.00000 -0.00002 -0.00002 1.78493 A8 1.96055 -0.00000 0.00003 -0.00003 0.00000 1.96055 A9 2.01010 0.00001 0.00000 0.00001 0.00001 2.01011 A10 2.12151 -0.00000 0.00001 -0.00000 0.00001 2.12153 A11 2.15155 -0.00001 -0.00001 -0.00002 -0.00003 2.15152 A12 1.92849 0.00000 0.00000 0.00001 0.00001 1.92850 A13 2.14614 -0.00000 -0.00001 -0.00002 -0.00003 2.14611 A14 2.20849 0.00000 0.00000 0.00001 0.00001 2.20851 A15 1.96968 -0.00001 -0.00000 0.00003 0.00003 1.96971 A16 1.89689 -0.00000 -0.00003 -0.00002 -0.00005 1.89684 A17 1.85930 0.00000 -0.00001 -0.00000 -0.00001 1.85930 A18 1.92897 -0.00000 -0.00001 -0.00002 -0.00004 1.92893 A19 1.91179 0.00001 0.00002 0.00005 0.00007 1.91186 A20 1.89465 -0.00000 0.00003 -0.00004 -0.00001 1.89464 A21 1.91723 0.00000 0.00000 0.00001 0.00001 1.91724 A22 1.92583 -0.00000 -0.00006 -0.00002 -0.00008 1.92575 A23 1.87231 0.00001 -0.00001 0.00008 0.00007 1.87238 A24 1.90629 0.00000 0.00000 -0.00001 -0.00001 1.90628 A25 1.91556 -0.00001 0.00004 -0.00005 -0.00002 1.91555 A26 1.92646 0.00000 0.00003 -0.00000 0.00003 1.92649 A27 1.94753 -0.00000 -0.00003 0.00002 -0.00001 1.94751 A28 1.92803 -0.00001 -0.00012 0.00005 -0.00007 1.92796 A29 1.88427 0.00000 0.00006 -0.00003 0.00003 1.88431 A30 1.91054 0.00001 0.00005 0.00005 0.00010 1.91063 A31 1.90179 -0.00000 -0.00000 0.00001 0.00000 1.90180 A32 1.89047 -0.00000 0.00004 -0.00009 -0.00005 1.89042 A33 1.92505 0.00000 0.00003 0.00003 0.00006 1.92510 A34 1.92546 0.00000 -0.00001 0.00001 -0.00001 1.92546 A35 1.93120 -0.00001 -0.00002 -0.00005 -0.00007 1.93113 A36 1.89609 0.00000 -0.00001 0.00002 0.00001 1.89610 A37 1.89617 0.00000 0.00001 0.00001 0.00002 1.89619 A38 1.88896 0.00000 -0.00000 -0.00001 -0.00001 1.88895 A39 1.98198 0.00001 -0.00001 0.00002 0.00001 1.98200 A40 2.14407 0.00001 -0.00005 0.00002 -0.00002 2.14405 A41 2.15682 -0.00001 0.00006 -0.00005 0.00001 2.15683 A42 1.92814 0.00001 0.00003 0.00001 0.00004 1.92817 A43 2.10544 -0.00001 0.00002 -0.00004 -0.00002 2.10543 A44 2.24935 -0.00000 -0.00004 0.00002 -0.00002 2.24932 A45 1.98963 -0.00001 -0.00003 0.00000 -0.00002 1.98960 A46 2.08876 -0.00001 0.00002 -0.00004 -0.00002 2.08874 A47 2.20470 0.00001 0.00001 0.00003 0.00004 2.20474 A48 2.11518 -0.00000 0.00003 -0.00002 0.00001 2.11519 A49 2.09350 0.00000 -0.00001 0.00001 0.00000 2.09350 A50 2.07450 -0.00000 -0.00002 0.00000 -0.00001 2.07449 A51 2.10883 0.00000 0.00001 -0.00001 0.00000 2.10883 A52 2.09869 0.00001 -0.00001 0.00004 0.00004 2.09873 A53 2.07551 -0.00001 -0.00000 -0.00004 -0.00004 2.07547 A54 2.09030 0.00000 0.00001 -0.00000 0.00000 2.09030 A55 2.09898 -0.00000 -0.00000 -0.00001 -0.00001 2.09896 A56 2.09387 0.00000 -0.00001 0.00002 0.00001 2.09388 A57 2.09413 -0.00000 0.00001 -0.00001 0.00000 2.09414 A58 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A59 2.09372 -0.00000 -0.00001 0.00001 -0.00000 2.09372 A60 2.09000 0.00000 0.00001 -0.00001 -0.00001 2.09000 A61 2.09377 0.00000 -0.00001 0.00002 0.00001 2.09378 A62 2.09941 -0.00000 0.00001 -0.00001 -0.00000 2.09941 A63 2.10898 0.00000 0.00001 0.00000 0.00001 2.10899 A64 2.08309 0.00000 -0.00004 0.00003 -0.00000 2.08309 A65 2.09108 -0.00000 0.00003 -0.00004 -0.00001 2.09107 A66 2.10014 0.00001 0.00003 -0.00001 0.00001 2.10015 A67 2.14141 -0.00001 -0.00004 0.00003 -0.00001 2.14140 A68 2.04157 0.00000 0.00001 -0.00002 -0.00001 2.04156 A69 2.09506 -0.00000 -0.00001 0.00001 -0.00000 2.09505 A70 2.08694 0.00000 0.00004 -0.00001 0.00003 2.08696 A71 2.10119 0.00000 -0.00003 0.00000 -0.00002 2.10117 A72 2.06952 0.00000 -0.00001 0.00001 -0.00000 2.06952 A73 2.07639 -0.00000 -0.00000 -0.00002 -0.00002 2.07637 A74 2.13728 0.00000 0.00001 0.00001 0.00002 2.13730 A75 2.06183 0.00000 -0.00001 0.00001 -0.00001 2.06182 A76 2.10175 0.00000 0.00001 -0.00000 0.00001 2.10176 A77 2.11961 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11906 -0.00000 0.00001 -0.00002 -0.00001 2.11906 A80 2.08134 0.00000 -0.00001 0.00002 0.00001 2.08135 A81 2.08304 -0.00001 -0.00001 0.00001 -0.00000 2.08303 A82 2.05229 0.00001 0.00001 -0.00001 0.00000 2.05229 A83 2.14785 -0.00000 -0.00000 0.00001 0.00000 2.14785 A84 3.14149 0.00000 -0.00007 0.00007 0.00000 3.14149 A85 3.14210 -0.00001 -0.00004 -0.00034 -0.00037 3.14173 D1 0.00105 0.00000 -0.00002 0.00004 0.00002 0.00107 D2 3.11664 0.00000 0.00013 -0.00005 0.00008 3.11671 D3 0.00673 -0.00000 0.00005 -0.00013 -0.00008 0.00665 D4 -3.11240 -0.00000 -0.00010 0.00007 -0.00003 -3.11243 D5 1.28363 -0.00000 0.00024 -0.00032 -0.00008 1.28356 D6 -0.81903 -0.00000 0.00027 -0.00030 -0.00003 -0.81906 D7 -2.91831 -0.00001 0.00028 -0.00033 -0.00005 -2.91836 D8 0.00146 -0.00001 0.00003 -0.00017 -0.00014 0.00131 D9 3.11700 -0.00001 -0.00017 -0.00014 -0.00032 3.11668 D10 -0.00207 -0.00000 -0.00008 -0.00004 -0.00012 -0.00219 D11 -3.13213 0.00000 0.00006 0.00009 0.00014 -3.13198 D12 -3.11481 -0.00000 0.00014 -0.00007 0.00007 -3.11474 D13 0.03832 0.00000 0.00028 0.00006 0.00033 0.03866 D14 -1.55292 -0.00001 0.00015 -0.00007 0.00007 -1.55284 D15 2.58413 -0.00000 0.00019 -0.00005 0.00014 2.58426 D16 0.54570 0.00000 0.00017 0.00000 0.00018 0.54588 D17 1.55695 -0.00001 -0.00010 -0.00004 -0.00013 1.55682 D18 -0.58919 -0.00000 -0.00005 -0.00002 -0.00007 -0.58926 D19 -2.62761 -0.00000 -0.00007 0.00004 -0.00003 -2.62765 D20 -0.00043 0.00001 0.00004 0.00033 0.00037 -0.00005 D21 3.13375 -0.00000 -0.00003 -0.00003 -0.00007 3.13368 D22 -0.00076 -0.00002 -0.00009 -0.00036 -0.00045 -0.00120 D23 -3.13479 0.00000 -0.00001 0.00002 0.00001 -3.13478 D24 0.00166 0.00001 0.00010 0.00023 0.00032 0.00199 D25 3.13121 0.00000 -0.00005 0.00009 0.00005 3.13125 D26 -0.00858 0.00000 -0.00002 0.00007 0.00005 -0.00853 D27 -3.12395 -0.00000 -0.00017 0.00016 -0.00001 -3.12396 D28 0.01409 -0.00000 0.00006 -0.00017 -0.00011 0.01398 D29 -3.14152 -0.00000 0.00006 -0.00011 -0.00005 -3.14157 D30 0.93055 0.00001 0.00024 0.00001 0.00025 0.93081 D31 3.04500 0.00000 0.00017 -0.00001 0.00016 3.04516 D32 -1.12400 -0.00000 0.00023 -0.00006 0.00018 -1.12382 D33 3.05873 0.00000 0.00019 -0.00001 0.00019 3.05891 D34 -1.11001 -0.00000 0.00012 -0.00003 0.00009 -1.10992 D35 1.00418 -0.00000 0.00018 -0.00008 0.00011 1.00429 D36 -1.13770 0.00000 0.00023 -0.00004 0.00019 -1.13751 D37 0.97675 0.00000 0.00016 -0.00006 0.00010 0.97685 D38 3.09094 -0.00000 0.00023 -0.00011 0.00012 3.09105 D39 -1.05848 -0.00000 0.00008 -0.00006 0.00003 -1.05845 D40 1.07114 0.00000 0.00004 0.00005 0.00009 1.07124 D41 3.13533 -0.00000 0.00007 -0.00005 0.00001 3.13534 D42 3.11549 -0.00001 0.00012 -0.00005 0.00007 3.11556 D43 -1.03807 -0.00000 0.00008 0.00005 0.00013 -1.03794 D44 1.02612 -0.00001 0.00010 -0.00005 0.00005 1.02616 D45 1.00795 0.00000 0.00005 0.00003 0.00008 1.00802 D46 3.13757 0.00001 0.00001 0.00013 0.00014 3.13771 D47 -1.08143 0.00000 0.00003 0.00003 0.00006 -1.08137 D48 -0.01047 -0.00000 -0.00001 -0.00007 -0.00008 -0.01055 D49 -3.13928 -0.00000 0.00003 -0.00008 -0.00005 -3.13933 D50 2.07185 0.00000 0.00000 -0.00004 -0.00004 2.07181 D51 -1.05696 0.00000 0.00005 -0.00005 -0.00001 -1.05697 D52 -2.10934 -0.00000 0.00005 -0.00009 -0.00004 -2.10938 D53 1.04503 -0.00000 0.00009 -0.00010 -0.00001 1.04502 D54 1.00862 -0.00000 0.00009 -0.00008 0.00002 1.00864 D55 3.10339 -0.00000 0.00010 -0.00003 0.00007 3.10346 D56 -1.08995 -0.00000 0.00008 -0.00008 0.00000 -1.08995 D57 -1.13105 0.00000 0.00023 -0.00018 0.00005 -1.13100 D58 0.96372 0.00000 0.00023 -0.00014 0.00010 0.96382 D59 3.05356 0.00000 0.00021 -0.00018 0.00004 3.05360 D60 3.08762 -0.00000 0.00015 -0.00010 0.00005 3.08768 D61 -1.10079 0.00000 0.00016 -0.00005 0.00010 -1.10069 D62 0.98906 -0.00000 0.00013 -0.00009 0.00004 0.98909 D63 2.36307 0.00000 -0.00045 0.00013 -0.00032 2.36275 D64 -0.80714 0.00000 -0.00029 0.00003 -0.00025 -0.80739 D65 -1.76887 -0.00000 -0.00053 0.00021 -0.00032 -1.76919 D66 1.34411 0.00000 -0.00037 0.00012 -0.00025 1.34386 D67 0.30268 0.00000 -0.00048 0.00019 -0.00029 0.30239 D68 -2.86753 0.00000 -0.00032 0.00010 -0.00022 -2.86775 D69 -0.01302 0.00000 -0.00007 0.00020 0.00012 -0.01290 D70 -3.13950 0.00000 -0.00008 0.00013 0.00006 -3.13945 D71 3.10374 0.00000 0.00009 -0.00002 0.00007 3.10381 D72 -0.02274 -0.00000 0.00009 -0.00008 0.00001 -0.02274 D73 2.86656 0.00001 0.00033 0.00053 0.00086 2.86741 D74 -0.27607 0.00001 0.00035 0.00050 0.00085 -0.27522 D75 -0.29092 0.00001 0.00033 0.00059 0.00092 -0.29000 D76 2.84964 0.00001 0.00035 0.00056 0.00091 2.85055 D77 3.13049 0.00000 0.00002 0.00005 0.00007 3.13056 D78 -0.02974 0.00000 0.00001 0.00011 0.00012 -0.02962 D79 -0.01008 0.00000 0.00000 0.00008 0.00008 -0.01000 D80 3.11287 0.00000 -0.00001 0.00014 0.00013 3.11300 D81 -3.13366 -0.00000 -0.00001 -0.00005 -0.00006 -3.13372 D82 -0.00084 -0.00000 0.00003 -0.00011 -0.00008 -0.00092 D83 0.00693 -0.00000 0.00001 -0.00008 -0.00007 0.00685 D84 3.13975 -0.00000 0.00005 -0.00014 -0.00009 3.13966 D85 0.00638 -0.00000 -0.00001 -0.00002 -0.00003 0.00635 D86 3.13850 0.00000 -0.00002 0.00002 0.00000 3.13851 D87 -3.11681 -0.00000 -0.00000 -0.00008 -0.00008 -3.11689 D88 0.01531 -0.00000 -0.00001 -0.00004 -0.00005 0.01526 D89 3.13863 0.00000 0.00000 0.00000 0.00001 3.13863 D90 0.00058 -0.00000 0.00001 -0.00003 -0.00002 0.00056 D91 0.00648 -0.00000 0.00001 -0.00004 -0.00003 0.00645 D92 -3.13157 -0.00000 0.00002 -0.00007 -0.00006 -3.13162 D93 3.14145 -0.00000 0.00001 -0.00001 0.00000 3.14145 D94 0.00369 0.00000 -0.00001 0.00002 0.00001 0.00371 D95 -0.00369 0.00000 -0.00000 0.00003 0.00003 -0.00366 D96 -3.14145 0.00000 -0.00002 0.00006 0.00004 -3.14141 D97 -0.00013 0.00000 -0.00001 0.00003 0.00002 -0.00011 D98 -3.13292 0.00000 -0.00004 0.00008 0.00004 -3.13288 D99 3.13761 0.00000 0.00001 -0.00000 0.00001 3.13762 D100 0.00483 0.00000 -0.00003 0.00005 0.00003 0.00486 D101 -3.12917 0.00000 0.00000 0.00004 0.00004 -3.12913 D102 0.01322 0.00000 0.00000 0.00007 0.00008 0.01330 D103 0.00035 0.00000 -0.00004 0.00005 0.00001 0.00036 D104 -3.14044 0.00000 -0.00004 0.00009 0.00005 -3.14039 D105 -0.00954 -0.00000 -0.00005 0.00003 -0.00001 -0.00956 D106 3.12971 -0.00000 0.00003 -0.00007 -0.00004 3.12967 D107 -3.13876 -0.00000 -0.00000 0.00002 0.00002 -3.13874 D108 0.00049 -0.00000 0.00007 -0.00008 -0.00001 0.00048 D109 3.14071 -0.00000 -0.00000 -0.00002 -0.00002 3.14069 D110 -0.00097 0.00000 -0.00002 0.00002 0.00000 -0.00097 D111 -0.00170 -0.00000 -0.00000 -0.00005 -0.00005 -0.00175 D112 3.13981 -0.00000 -0.00002 -0.00001 -0.00003 3.13978 D113 -3.14095 -0.00000 0.00003 -0.00003 -0.00000 -3.14096 D114 0.00061 0.00000 -0.00000 0.00003 0.00003 0.00063 D115 0.00073 -0.00000 0.00005 -0.00007 -0.00002 0.00071 D116 -3.14090 0.00000 0.00002 -0.00001 0.00001 -3.14089 D117 0.00011 0.00000 -0.00002 0.00004 0.00003 0.00014 D118 -3.14086 0.00000 -0.00003 0.00004 0.00002 -3.14085 D119 -3.14144 -0.00000 0.00002 -0.00002 -0.00001 -3.14145 D120 0.00077 -0.00000 0.00001 -0.00003 -0.00002 0.00075 D121 3.13856 0.00000 0.00003 -0.00007 -0.00003 3.13852 D122 -0.00073 -0.00000 -0.00004 0.00003 -0.00001 -0.00074 D123 -0.00364 0.00000 0.00004 -0.00006 -0.00002 -0.00366 D124 3.14026 -0.00000 -0.00004 0.00004 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002467 0.000006 NO RMS Displacement 0.000423 0.000004 NO Predicted change in Energy=-4.347892D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965432 7.979383 6.699464 2 9 0 -1.992243 10.817546 2.789865 3 9 0 2.392606 9.343993 -0.040480 4 8 0 1.083871 8.428162 4.481652 5 7 0 1.110339 11.215546 5.090384 6 7 0 2.126684 10.941924 5.936596 7 7 0 2.678348 12.654711 4.565099 8 7 0 -0.489303 7.379932 6.492327 9 7 0 3.766176 4.198831 11.971813 10 6 0 3.039471 11.829662 5.581736 11 6 0 1.456728 12.234372 4.282466 12 6 0 -0.109745 10.439080 5.114602 13 6 0 -0.052993 9.196333 4.183066 14 6 0 -1.352436 8.344649 4.379903 15 6 0 -1.369772 7.119593 3.456041 16 6 0 -1.475350 7.895681 5.810418 17 6 0 -2.183600 7.277360 8.054383 18 6 0 -0.864007 7.030115 7.772149 19 6 0 2.980911 4.680843 11.261783 20 6 0 0.123593 6.433187 8.681834 21 6 0 -0.109696 6.364325 10.063833 22 6 0 0.820843 5.788261 10.912971 23 6 0 2.016106 5.272857 10.389645 24 6 0 2.264804 5.342928 9.011714 25 6 0 1.324434 5.918400 8.171468 26 6 0 0.072536 9.645797 2.731219 27 6 0 1.189116 9.284234 1.975359 28 6 0 1.304115 9.708625 0.660300 29 6 0 0.340583 10.492401 0.044466 30 6 0 -0.778001 10.860189 0.785727 31 6 0 -0.890889 10.436049 2.100087 32 1 0 3.997796 11.886804 6.080716 33 1 0 0.796961 12.635609 3.525898 34 1 0 0.897416 7.979420 5.330425 35 1 0 -2.210706 8.979631 4.144179 36 1 0 -2.733768 7.069558 8.960944 37 1 0 -1.018943 6.779393 10.486003 38 1 0 0.632371 5.742481 11.980125 39 1 0 3.188924 4.944262 8.606983 40 1 0 1.512145 5.965809 7.104697 41 1 0 1.961483 8.671217 2.422588 42 1 0 0.463891 10.805161 -0.986259 43 1 0 -1.564284 11.471540 0.356796 44 1 0 -0.942188 11.087466 4.836967 45 1 0 -0.251212 10.115202 6.147056 46 1 0 -0.490365 6.496834 3.635797 47 1 0 -2.265409 6.520008 3.637485 48 1 0 -1.371269 7.427651 2.407667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928207 0.000000 3 F 8.717659 5.423017 0.000000 4 O 4.638636 4.246619 4.795958 0.000000 5 N 5.447366 3.882886 5.610052 2.853203 0.000000 6 N 5.940392 5.184876 6.192700 3.085987 1.350519 7 N 7.633247 5.323631 5.679248 4.518079 2.192207 8 N 2.556064 5.271076 7.405437 2.759796 4.385913 9 N 9.349052 12.699407 13.139809 9.010245 10.180463 10 C 7.220306 5.842693 6.181124 4.074893 2.083294 11 C 6.595628 4.016298 5.283751 3.829612 1.345630 12 C 4.088624 3.015201 5.834025 2.422630 1.446406 13 C 4.036771 2.886179 4.882735 1.404172 2.500758 14 C 2.848778 3.008786 5.879100 2.439861 3.848649 15 C 3.715529 3.808690 5.597241 2.963882 5.059532 16 C 1.737168 4.234171 7.161822 2.932366 4.269162 17 C 1.714615 6.347021 9.525725 4.976457 5.928291 18 C 2.543177 6.359300 8.774778 4.071380 5.348621 19 C 8.188658 11.582952 12.240597 7.975672 9.180826 20 C 3.982787 7.642948 9.471007 4.748009 6.061612 21 C 4.699215 8.734172 10.827607 6.069990 7.053937 22 C 6.073758 9.959518 11.622898 6.957020 7.965033 23 C 6.764498 10.225804 11.202830 6.762351 8.013622 24 C 6.297044 9.316936 9.897832 5.606669 7.155227 25 C 4.981706 7.997726 8.961684 4.468951 6.131776 26 C 5.268126 2.374814 3.627137 2.359968 3.017748 27 C 6.424957 3.624294 2.348524 2.650554 3.666000 28 C 7.595446 4.078079 1.344940 4.036189 4.683375 29 C 7.844360 3.617321 2.353052 4.949968 5.155264 30 C 6.932256 2.343666 3.610293 4.800123 4.714040 31 C 5.611880 1.354368 4.068901 3.688243 3.681631 32 H 8.008578 6.917627 6.819939 4.796891 3.125500 33 H 6.775512 3.409803 5.108803 4.324164 2.135977 34 H 4.098276 4.781164 5.739710 0.978034 3.251995 35 H 2.845977 2.293431 6.231742 3.357416 4.113874 36 H 2.448621 7.258064 10.605583 6.040218 6.851833 37 H 4.423423 8.745543 11.358815 6.572100 7.302466 38 H 6.770030 10.821542 12.671396 7.977709 8.812006 39 H 7.122267 9.755963 9.735007 5.795443 7.484384 40 H 4.926195 7.378201 7.952414 3.623116 5.637255 41 H 6.560853 4.513709 2.589440 2.251449 3.783542 42 H 8.877816 4.504649 2.597971 5.994377 6.124696 43 H 7.374810 2.555521 4.510129 5.769689 5.442977 44 H 4.150011 2.316483 6.160360 3.362002 2.072074 45 H 3.497694 3.846453 6.772749 2.720683 2.044782 46 H 4.208320 4.651858 5.471093 2.631296 5.190792 47 H 3.463455 4.388839 6.572627 3.946055 5.962773 48 H 4.611429 3.467430 4.881859 3.366029 5.263411 6 7 8 9 10 6 N 0.000000 7 N 2.262516 0.000000 8 N 4.454213 6.447598 0.000000 9 N 9.196798 11.293569 7.632383 0.000000 10 C 1.321811 1.358185 5.751653 9.979517 0.000000 11 C 2.203499 1.322469 5.677685 11.359116 2.087335 12 C 2.435187 3.603392 3.376474 10.049120 3.474117 13 C 3.297415 4.423410 2.970246 10.011277 4.295816 14 C 4.612310 5.904080 2.477501 10.051124 5.733984 15 C 5.743568 6.946569 3.172071 10.364708 6.792993 16 C 4.719128 6.438354 1.305101 8.893992 5.992672 17 C 6.040910 8.045468 2.306770 7.760376 7.356487 18 C 5.255068 7.380348 1.378666 6.862356 6.562827 19 C 8.263683 10.417279 6.486538 1.163237 9.130826 20 C 5.646009 7.885534 2.462906 5.393025 6.872764 21 C 6.556668 8.807850 3.732455 4.832404 7.737981 22 C 7.282155 9.533832 4.877704 3.510330 8.357207 23 C 7.209729 9.426329 5.089786 2.592206 8.194812 24 C 6.389381 8.567706 4.252270 3.510735 7.378521 25 C 5.556443 7.759953 2.871451 4.833388 6.677656 26 C 4.021680 4.382572 4.426708 11.344646 4.658048 27 C 4.395266 4.503852 5.181356 11.507895 4.786332 28 C 5.480597 5.080886 6.530826 12.820683 5.633009 29 C 6.173283 5.529634 7.207710 13.914213 6.303461 30 C 5.913994 5.426814 6.690352 13.789552 6.206019 31 C 4.907184 4.872187 5.365901 12.571480 5.432474 32 H 2.101102 2.151213 6.373019 9.688323 1.081957 33 H 3.232367 2.149400 6.170601 12.301583 3.147201 34 H 3.264195 5.061204 1.905884 8.162762 4.413152 35 H 5.086876 6.130762 3.322057 10.947649 6.144397 36 H 6.911287 8.933555 3.350825 7.717232 8.210233 37 H 6.922336 9.123949 4.073158 5.635982 8.125748 38 H 8.111192 10.341546 5.835695 3.493373 9.153540 39 H 6.650660 8.720582 4.892199 3.494420 7.522180 40 H 5.148188 7.249207 2.525972 5.647273 6.247952 41 H 4.187081 4.579572 4.923062 10.697983 4.595437 42 H 7.121061 6.256375 8.280702 14.915104 7.128939 43 H 6.711029 6.091768 7.452623 14.704242 6.973006 44 H 3.263180 3.954549 4.085478 10.978525 4.118149 45 H 2.526292 4.187364 2.767237 9.223375 3.753339 46 H 5.648136 6.987403 2.989920 9.637848 6.684719 47 H 6.643021 7.933208 3.470467 10.546511 7.753340 48 H 6.085978 6.955291 4.179065 11.326584 6.993357 11 12 13 14 15 11 C 0.000000 12 C 2.523759 0.000000 13 C 3.393939 1.554156 0.000000 14 C 4.799046 2.543759 1.566098 0.000000 15 C 5.901953 3.918863 2.564239 1.534465 0.000000 16 C 5.454902 2.969498 2.522512 1.504345 2.481239 17 C 7.214659 4.789537 4.817576 3.915577 4.672468 18 C 6.681915 4.387768 4.269867 3.670681 4.346561 19 C 10.396624 8.972028 8.927623 8.919733 9.263128 20 C 7.401718 5.369057 5.282525 4.933453 5.478157 21 C 8.386616 6.410813 6.527397 6.145987 6.769131 22 C 9.269320 7.491141 7.594088 7.344334 7.885242 23 C 9.277565 7.683435 7.628660 7.543207 7.934069 24 C 8.397069 6.840814 6.598239 6.599123 6.872567 25 C 7.418446 5.642504 5.343173 5.237202 5.562091 26 C 3.320101 2.518539 1.525004 2.538049 2.997888 27 C 3.754687 3.588253 2.534666 3.622725 3.664150 28 C 4.418459 4.730050 3.809733 4.770025 4.654989 29 C 4.716025 5.090375 4.354619 5.125931 5.093132 30 C 4.371450 4.400348 3.851748 4.424479 4.633878 31 C 3.675330 3.114081 2.564716 3.128025 3.614806 32 H 3.132336 4.461072 5.220019 6.638118 7.643691 33 H 1.081054 2.858467 3.603181 4.874584 5.926723 34 H 4.417653 2.666623 1.923691 2.469559 3.064761 35 H 4.905358 2.736011 2.168916 1.093341 2.154169 36 H 8.131649 5.747480 5.876891 4.951755 5.671591 37 H 8.623782 6.562919 6.819213 6.312345 7.046927 38 H 10.103374 8.351299 8.555288 8.274909 8.863691 39 H 8.651454 7.298696 6.939825 7.074941 7.214290 40 H 6.874805 5.157631 4.628377 4.614023 4.790548 41 H 4.050926 3.829133 2.726379 3.862614 3.817437 42 H 5.548679 6.138696 5.438513 6.176477 6.056383 43 H 5.011917 5.081179 4.701161 5.099777 5.346270 44 H 2.716185 1.091076 2.189666 2.810739 4.223008 45 H 3.299187 1.091270 2.177353 2.733200 4.179283 46 H 6.093332 4.227652 2.788923 2.170548 1.092473 47 H 6.850128 4.710402 3.514990 2.171178 1.092973 48 H 5.883622 4.241185 2.831630 2.175075 1.092699 16 17 18 19 20 16 C 0.000000 17 C 2.432966 0.000000 18 C 2.229650 1.371901 0.000000 19 C 7.740209 6.610710 5.699124 0.000000 20 C 3.597296 2.535639 1.469423 4.229789 0.000000 21 C 4.722458 3.028630 2.502814 3.717667 1.403242 22 C 5.979112 4.406316 3.774345 2.452333 2.424884 23 C 6.327621 5.206631 4.270162 1.428970 2.800819 24 C 5.545593 4.944371 3.764648 2.452341 2.425339 25 C 4.162090 3.763879 2.486893 3.718267 1.402675 26 C 3.865271 6.247858 5.755857 10.289798 6.762639 27 C 4.871872 7.235834 6.549744 10.518527 7.364822 28 C 6.126655 8.529224 7.902757 11.852497 8.744548 29 C 6.579268 8.992595 8.553102 12.906345 9.546121 30 C 5.875552 8.224703 7.967870 12.730337 9.097237 31 C 4.534492 6.863094 6.616147 11.491297 7.769908 32 H 6.779193 7.959396 7.077111 8.933274 7.177548 33 H 5.731435 7.622450 7.225720 11.308928 8.093648 34 H 2.422277 4.171990 3.156867 7.099477 3.771151 35 H 2.119445 4.264758 4.333172 9.802691 5.702950 36 H 3.491692 1.080610 2.216031 6.607373 2.940643 37 H 4.828613 2.741746 2.729811 4.583075 2.163394 38 H 6.866153 5.069221 4.648033 2.675581 3.408029 39 H 6.187658 5.883258 4.634003 2.675934 3.408629 40 H 3.784798 4.034923 2.687813 4.592361 2.152645 41 H 4.887808 7.130334 6.268525 9.751599 6.896722 42 H 7.643334 10.059215 9.629331 13.923261 10.616119 43 H 6.522014 8.787921 8.672031 13.626853 9.876244 44 H 3.379254 5.139044 5.008343 9.885028 6.130351 45 H 2.556973 3.927514 3.540368 8.132608 4.485846 46 H 2.766937 4.795849 4.187291 8.573403 5.083648 47 H 2.690409 4.482105 4.395405 9.435906 5.582143 48 H 3.436363 5.706827 5.403056 10.241181 6.526005 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411740 1.402913 0.000000 24 C 2.790780 2.428605 1.401946 0.000000 25 C 2.415910 2.790408 2.411523 1.386173 0.000000 26 C 8.035453 9.076432 9.030590 7.922458 6.712455 27 C 8.696907 9.604080 9.358165 8.136417 7.052582 28 C 10.080160 10.987268 10.716488 9.472505 8.413315 29 C 10.845805 11.852594 11.707849 10.518139 9.377506 30 C 10.331635 11.438611 11.456899 10.361742 9.131850 31 C 8.978332 10.109346 10.189501 9.147069 7.885333 32 H 7.952011 8.404519 8.138689 7.376743 6.865855 33 H 9.104703 10.072517 10.139401 9.242940 8.184158 34 H 5.101761 5.997655 5.845738 4.729982 3.535771 35 H 6.804144 8.074136 8.403092 7.546436 6.171499 36 H 2.932486 4.252927 5.275473 5.288624 4.291554 37 H 1.085006 2.132945 3.389758 3.875558 3.404379 38 H 2.146981 1.084636 2.159838 3.411150 3.875019 39 H 3.875550 3.411411 2.159018 1.084777 2.148242 40 H 3.397892 3.874581 3.394855 2.142706 1.084198 41 H 8.246221 9.038755 8.661745 7.388240 6.405736 42 H 11.922859 12.918529 12.744683 11.534243 10.415611 43 H 11.064631 12.223802 12.324809 11.275168 10.012550 44 H 7.093746 8.252738 8.566995 7.791857 6.555587 45 H 5.424965 6.525769 6.825584 6.108290 4.918745 46 H 6.440661 7.428230 7.307186 6.150036 4.919389 47 H 6.780065 7.936819 8.091873 7.126758 5.814285 48 H 7.831929 8.934940 8.934730 7.821798 6.539576 26 27 28 29 30 26 C 0.000000 27 C 1.395996 0.000000 28 C 2.410278 1.386619 0.000000 29 C 2.829705 2.430643 1.386344 0.000000 30 C 2.446037 2.787187 2.382653 1.391390 0.000000 31 C 1.396786 2.380894 2.724000 2.396931 1.385706 32 H 5.625736 5.613912 6.432829 7.194156 7.204102 33 H 3.177307 3.713445 4.127481 4.113635 3.625074 34 H 3.195796 3.611660 4.996560 5.879328 5.635612 35 H 2.766483 4.044175 5.002280 5.060158 4.107109 36 H 7.302180 8.312172 9.600514 10.033497 9.221067 37 H 8.339321 9.142254 10.512917 11.165144 10.526457 38 H 10.054430 10.627762 12.013325 12.849391 12.389295 39 H 8.144993 8.173923 9.455233 10.592997 10.578598 40 H 5.894243 6.117711 7.455347 8.468143 8.314391 41 H 2.147832 1.082753 2.148024 3.405803 3.869843 42 H 3.913685 3.407397 2.149308 1.084167 2.164546 43 H 3.413268 3.871081 3.380488 2.164435 1.084423 44 H 2.746315 3.997862 4.938788 4.996765 4.060930 45 H 3.463105 4.490891 5.717415 6.142809 5.438415 46 H 3.324318 3.653397 4.731738 5.436239 5.219626 47 H 4.007226 4.726241 5.636702 5.956583 5.402044 48 H 2.666352 3.192078 3.926043 4.231767 3.842522 31 32 33 34 35 31 C 0.000000 32 H 6.469106 0.000000 33 H 3.117666 4.163309 0.000000 34 H 4.434878 5.044099 4.994647 0.000000 35 H 2.835733 7.123716 4.774360 3.473906 0.000000 36 H 7.861350 8.764446 8.543225 5.214789 5.207994 37 H 9.149378 8.405943 9.275550 5.629608 6.817630 38 H 11.043779 9.158702 10.909457 7.020874 8.942275 39 H 9.441626 7.432039 9.523431 5.019863 8.084357 40 H 7.127674 6.502706 7.602994 2.753282 5.630933 41 H 3.369668 5.279060 4.276659 3.172748 4.523953 42 H 3.390753 7.974997 4.880680 6.933488 6.066913 43 H 2.136532 7.992023 4.119921 6.556818 4.579492 44 H 2.813803 5.156481 2.672132 3.645215 2.555790 45 H 4.109755 4.604024 3.784387 2.558866 3.023352 46 H 4.246909 7.427853 6.273264 2.644950 3.063055 47 H 4.425864 8.602302 6.840405 3.872905 2.511866 48 H 3.061997 7.886836 5.751042 3.740841 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.313142 0.000000 38 H 4.712481 2.456507 0.000000 39 H 6.302416 4.960299 4.307112 0.000000 40 H 4.763580 4.301344 4.959202 2.472248 0.000000 41 H 8.207362 8.802306 10.084173 7.324175 5.426166 42 H 11.096243 12.248200 13.920713 11.567465 9.485870 43 H 9.735323 11.176515 13.143409 11.544000 9.236431 44 H 6.029969 7.104716 9.059405 8.307711 6.115368 45 H 4.832908 5.526617 7.343440 6.680150 4.609118 46 H 5.806725 6.876376 8.453248 6.376546 4.040458 47 H 5.372204 6.965856 8.865739 7.545106 5.157384 48 H 6.702990 8.111959 9.924028 8.086661 5.702030 41 42 43 44 45 41 H 0.000000 42 H 4.291473 0.000000 43 H 4.953821 2.522172 0.000000 44 H 4.483167 5.997226 4.539433 0.000000 45 H 4.566483 7.202194 6.090232 1.771744 0.000000 46 H 3.494478 6.390281 6.054160 4.766639 4.410918 47 H 4.895946 6.869544 5.980984 4.904216 4.824972 48 H 3.557234 5.127780 4.538322 4.413598 4.739249 46 47 48 46 H 0.000000 47 H 1.775196 0.000000 48 H 1.775025 1.770806 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292974 0.0721998 0.0655554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1267923826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000597 0.000002 0.000141 Rot= 1.000000 0.000004 -0.000007 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3143 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2421 2241. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026674 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010497 -0.000003542 0.000004289 2 9 0.000002184 -0.000004558 0.000002641 3 9 -0.000001673 0.000000711 -0.000000899 4 8 0.000011344 0.000004401 -0.000024441 5 7 0.000003766 -0.000003373 0.000006334 6 7 0.000008166 -0.000019337 -0.000005836 7 7 0.000008480 -0.000016991 -0.000021696 8 7 0.000000750 -0.000004769 -0.000002158 9 7 -0.000007532 -0.000005442 -0.000006285 10 6 -0.000021941 0.000019910 0.000015229 11 6 -0.000000670 0.000010084 0.000008713 12 6 0.000003182 0.000004296 -0.000005350 13 6 0.000005003 -0.000000310 0.000006151 14 6 0.000007000 -0.000003502 -0.000002246 15 6 -0.000005556 0.000003080 0.000002922 16 6 -0.000021549 0.000002704 -0.000000675 17 6 -0.000001051 0.000007396 -0.000005251 18 6 0.000003069 -0.000004607 0.000011795 19 6 0.000010099 0.000007570 0.000006593 20 6 0.000001693 0.000002690 -0.000009530 21 6 0.000000414 -0.000004636 0.000002054 22 6 -0.000005581 0.000002655 -0.000003704 23 6 0.000000826 -0.000008734 -0.000002584 24 6 -0.000005753 0.000000281 -0.000002230 25 6 0.000002364 0.000004709 0.000002011 26 6 0.000002009 0.000000749 -0.000000387 27 6 0.000001730 -0.000002205 0.000002052 28 6 -0.000001570 0.000002918 -0.000003588 29 6 0.000004796 -0.000001526 -0.000001385 30 6 -0.000000207 -0.000000502 0.000007242 31 6 -0.000005854 0.000009072 -0.000002145 32 1 0.000000339 -0.000002069 -0.000000802 33 1 0.000002531 0.000000673 -0.000000673 34 1 -0.000006861 -0.000004590 0.000018270 35 1 -0.000001742 0.000008676 -0.000001727 36 1 -0.000003009 0.000001426 -0.000001176 37 1 0.000001133 -0.000003261 0.000002743 38 1 -0.000000631 -0.000001801 0.000000826 39 1 0.000000900 -0.000001872 -0.000001827 40 1 0.000002025 -0.000003945 0.000000863 41 1 -0.000002202 0.000000633 0.000002263 42 1 0.000000077 0.000000596 0.000000801 43 1 -0.000000356 0.000001310 0.000000671 44 1 -0.000002329 0.000001519 0.000003024 45 1 0.000000455 -0.000001004 0.000000565 46 1 0.000001010 0.000002350 0.000000889 47 1 0.000000811 0.000001278 -0.000000673 48 1 -0.000000586 0.000000889 -0.000001669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024441 RMS 0.000006498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019311 RMS 0.000003617 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.67D-08 DEPred=-4.35D-08 R= 8.45D-01 Trust test= 8.45D-01 RLast= 2.27D-03 DXMaxT set to 7.64D-02 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00157 0.00311 0.00330 0.00490 0.00774 Eigenvalues --- 0.00871 0.00947 0.01301 0.01588 0.01617 Eigenvalues --- 0.01792 0.01874 0.02039 0.02067 0.02086 Eigenvalues --- 0.02128 0.02137 0.02167 0.02173 0.02175 Eigenvalues --- 0.02182 0.02201 0.02207 0.02209 0.02228 Eigenvalues --- 0.02235 0.02252 0.02260 0.02267 0.02285 Eigenvalues --- 0.02479 0.02482 0.02517 0.03064 0.04243 Eigenvalues --- 0.04583 0.04844 0.05171 0.05403 0.05547 Eigenvalues --- 0.05594 0.05933 0.06028 0.06439 0.06896 Eigenvalues --- 0.07131 0.08346 0.08542 0.09618 0.12704 Eigenvalues --- 0.15586 0.15705 0.15866 0.15986 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16019 0.16033 0.16345 0.16894 0.18248 Eigenvalues --- 0.18940 0.19263 0.20955 0.22034 0.22326 Eigenvalues --- 0.22412 0.22889 0.23322 0.23484 0.23817 Eigenvalues --- 0.23965 0.24511 0.24682 0.24965 0.24987 Eigenvalues --- 0.25033 0.25184 0.25276 0.25824 0.26865 Eigenvalues --- 0.27606 0.28215 0.29176 0.29867 0.30609 Eigenvalues --- 0.31091 0.33089 0.33798 0.34466 0.34532 Eigenvalues --- 0.34550 0.34594 0.34723 0.34823 0.35322 Eigenvalues --- 0.35414 0.35447 0.35479 0.35491 0.35512 Eigenvalues --- 0.35676 0.35823 0.35888 0.35998 0.36288 Eigenvalues --- 0.39414 0.39965 0.40972 0.41624 0.42352 Eigenvalues --- 0.42925 0.43528 0.45362 0.46329 0.46440 Eigenvalues --- 0.46626 0.46764 0.46894 0.47365 0.47637 Eigenvalues --- 0.47813 0.48042 0.49868 0.51195 0.52128 Eigenvalues --- 0.52379 0.53882 0.54357 0.56762 0.59634 Eigenvalues --- 0.63013 0.67004 1.25909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.26141187D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52151 -0.33944 -0.18657 -0.07734 0.06510 RFO-DIIS coefs: 0.01674 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044123 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28277 -0.00001 0.00003 -0.00000 0.00002 3.28279 R2 3.24015 -0.00000 -0.00002 -0.00000 -0.00002 3.24013 R3 2.55939 -0.00000 -0.00003 0.00001 -0.00002 2.55937 R4 2.54157 -0.00000 0.00004 -0.00002 0.00002 2.54159 R5 2.65350 0.00000 0.00006 -0.00003 0.00003 2.65353 R6 1.84822 0.00002 0.00009 -0.00004 0.00004 1.84826 R7 2.55211 -0.00000 0.00004 -0.00002 0.00002 2.55213 R8 2.54287 0.00000 -0.00005 0.00003 -0.00002 2.54285 R9 2.73331 -0.00001 0.00002 -0.00003 -0.00001 2.73330 R10 2.49786 -0.00000 -0.00001 -0.00000 -0.00001 2.49785 R11 2.56660 0.00000 0.00001 0.00000 0.00001 2.56661 R12 2.49910 -0.00001 0.00004 -0.00004 -0.00000 2.49910 R13 2.46628 0.00001 -0.00003 0.00001 -0.00002 2.46626 R14 2.60530 0.00000 0.00001 0.00001 0.00002 2.60532 R15 2.19820 -0.00001 -0.00000 -0.00000 -0.00001 2.19819 R16 2.04460 -0.00000 0.00001 -0.00001 -0.00000 2.04460 R17 2.04290 0.00000 0.00001 -0.00000 0.00000 2.04290 R18 2.93693 -0.00001 -0.00003 -0.00001 -0.00004 2.93689 R19 2.06184 0.00000 0.00001 0.00000 0.00001 2.06185 R20 2.06220 0.00000 0.00001 -0.00001 0.00000 2.06221 R21 2.95950 0.00000 0.00005 -0.00004 0.00002 2.95951 R22 2.88184 -0.00000 -0.00003 -0.00001 -0.00004 2.88180 R23 2.89972 -0.00000 -0.00002 -0.00002 -0.00003 2.89969 R24 2.84280 0.00000 -0.00002 0.00002 0.00000 2.84280 R25 2.06612 0.00001 -0.00000 0.00002 0.00001 2.06613 R26 2.06447 0.00000 -0.00001 0.00001 -0.00001 2.06447 R27 2.06542 -0.00000 0.00002 -0.00001 0.00000 2.06542 R28 2.06490 0.00000 -0.00001 0.00001 0.00000 2.06490 R29 2.59252 0.00000 -0.00000 0.00000 0.00000 2.59252 R30 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R31 2.77681 -0.00000 -0.00002 0.00001 -0.00001 2.77679 R32 2.70036 0.00000 0.00002 -0.00001 0.00001 2.70037 R33 2.65174 0.00000 -0.00003 0.00002 -0.00000 2.65174 R34 2.65067 0.00000 -0.00003 0.00003 -0.00000 2.65067 R35 2.61765 -0.00000 0.00002 -0.00002 0.00000 2.61765 R36 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R37 2.65112 0.00000 -0.00004 0.00003 -0.00001 2.65111 R38 2.04967 0.00000 -0.00001 0.00001 0.00000 2.04967 R39 2.64929 -0.00000 -0.00001 0.00001 -0.00000 2.64929 R40 2.61949 -0.00000 0.00001 -0.00001 -0.00000 2.61949 R41 2.04993 0.00000 -0.00001 0.00001 -0.00000 2.04993 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63805 -0.00000 0.00000 -0.00000 0.00000 2.63805 R44 2.63954 -0.00000 0.00002 -0.00002 -0.00000 2.63954 R45 2.62033 0.00000 -0.00002 0.00002 -0.00001 2.62032 R46 2.04611 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 -0.00001 0.00001 -0.00000 2.61981 R48 2.62935 0.00000 -0.00000 0.00001 0.00001 2.62935 R49 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R50 2.61860 -0.00000 0.00002 -0.00001 0.00000 2.61861 R51 2.04926 0.00000 0.00000 -0.00000 0.00000 2.04926 A1 1.56436 0.00000 -0.00002 0.00002 -0.00000 1.56436 A2 1.85583 -0.00001 0.00004 -0.00010 -0.00006 1.85577 A3 1.91333 0.00001 -0.00003 0.00005 0.00002 1.91335 A4 2.11244 0.00000 0.00003 -0.00005 -0.00002 2.11243 A5 2.25705 -0.00001 -0.00000 -0.00000 -0.00001 2.25704 A6 1.78790 -0.00001 0.00005 -0.00008 -0.00003 1.78787 A7 1.78493 -0.00000 0.00002 -0.00004 -0.00002 1.78491 A8 1.96055 0.00000 0.00002 0.00000 0.00002 1.96058 A9 2.01011 0.00001 -0.00005 0.00008 0.00003 2.01014 A10 2.12153 -0.00000 0.00005 -0.00005 -0.00000 2.12152 A11 2.15152 -0.00000 0.00000 -0.00003 -0.00003 2.15149 A12 1.92850 -0.00000 0.00001 -0.00001 0.00000 1.92850 A13 2.14611 0.00000 -0.00002 0.00002 0.00000 2.14611 A14 2.20851 -0.00000 0.00001 -0.00001 -0.00001 2.20850 A15 1.96971 -0.00001 0.00004 -0.00006 -0.00002 1.96969 A16 1.89684 0.00000 -0.00006 0.00005 -0.00001 1.89683 A17 1.85930 0.00000 -0.00004 0.00003 -0.00001 1.85929 A18 1.92893 0.00000 -0.00003 0.00002 -0.00001 1.92893 A19 1.91186 0.00000 0.00007 -0.00002 0.00005 1.91191 A20 1.89464 -0.00000 0.00002 -0.00001 0.00000 1.89464 A21 1.91724 0.00000 -0.00003 0.00006 0.00004 1.91728 A22 1.92575 0.00000 -0.00004 0.00002 -0.00001 1.92573 A23 1.87238 -0.00000 0.00003 -0.00003 0.00000 1.87238 A24 1.90628 -0.00000 -0.00001 -0.00001 -0.00001 1.90627 A25 1.91555 -0.00000 0.00000 -0.00002 -0.00002 1.91553 A26 1.92649 -0.00000 0.00004 -0.00003 0.00001 1.92650 A27 1.94751 -0.00000 0.00004 -0.00006 -0.00002 1.94750 A28 1.92796 0.00000 -0.00001 0.00000 -0.00000 1.92795 A29 1.88431 -0.00000 -0.00003 0.00001 -0.00002 1.88429 A30 1.91063 -0.00000 0.00004 -0.00001 0.00003 1.91067 A31 1.90180 0.00000 0.00001 0.00000 0.00001 1.90181 A32 1.89042 -0.00000 -0.00005 0.00005 -0.00000 1.89042 A33 1.92510 -0.00000 0.00005 -0.00005 0.00000 1.92511 A34 1.92546 0.00000 0.00001 0.00000 0.00001 1.92547 A35 1.93113 0.00000 -0.00006 0.00003 -0.00002 1.93111 A36 1.89610 0.00000 0.00000 0.00001 0.00001 1.89611 A37 1.89619 0.00000 0.00001 -0.00000 0.00001 1.89619 A38 1.88895 -0.00000 -0.00001 0.00001 -0.00000 1.88894 A39 1.98200 -0.00000 0.00000 -0.00002 -0.00001 1.98198 A40 2.14405 0.00001 -0.00004 0.00002 -0.00002 2.14403 A41 2.15683 -0.00001 0.00003 0.00000 0.00003 2.15686 A42 1.92817 0.00000 0.00004 -0.00002 0.00002 1.92819 A43 2.10543 -0.00000 -0.00001 -0.00000 -0.00002 2.10541 A44 2.24932 0.00000 -0.00002 0.00002 -0.00000 2.24932 A45 1.98960 -0.00001 -0.00004 0.00001 -0.00003 1.98957 A46 2.08874 -0.00000 0.00000 -0.00001 -0.00001 2.08874 A47 2.20474 0.00001 0.00004 0.00000 0.00004 2.20478 A48 2.11519 -0.00000 0.00001 -0.00000 0.00001 2.11520 A49 2.09350 0.00001 0.00001 -0.00000 0.00001 2.09352 A50 2.07449 -0.00000 -0.00003 0.00000 -0.00002 2.07447 A51 2.10883 0.00000 0.00001 -0.00000 0.00001 2.10885 A52 2.09873 0.00000 0.00001 0.00002 0.00003 2.09876 A53 2.07547 -0.00000 -0.00002 -0.00001 -0.00004 2.07544 A54 2.09030 0.00000 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D79 -0.01000 0.00000 0.00007 -0.00002 0.00006 -0.00995 D80 3.11300 0.00000 0.00009 -0.00000 0.00009 3.11309 D81 -3.13372 -0.00000 -0.00005 0.00000 -0.00004 -3.13377 D82 -0.00092 -0.00000 -0.00006 0.00000 -0.00006 -0.00098 D83 0.00685 -0.00000 -0.00006 0.00001 -0.00005 0.00680 D84 3.13966 -0.00000 -0.00008 0.00001 -0.00006 3.13959 D85 0.00635 -0.00000 -0.00003 0.00001 -0.00002 0.00633 D86 3.13851 0.00000 -0.00002 0.00001 -0.00000 3.13850 D87 -3.11689 -0.00000 -0.00005 -0.00000 -0.00005 -3.11695 D88 0.01526 -0.00000 -0.00003 -0.00000 -0.00003 0.01523 D89 3.13863 -0.00000 -0.00001 -0.00001 -0.00002 3.13861 D90 0.00056 -0.00000 -0.00002 -0.00000 -0.00002 0.00054 D91 0.00645 -0.00000 -0.00003 -0.00001 -0.00004 0.00641 D92 -3.13162 -0.00000 -0.00004 -0.00001 -0.00004 -3.13166 D93 3.14145 0.00000 0.00002 0.00001 0.00003 3.14149 D94 0.00371 0.00000 0.00002 -0.00000 0.00002 0.00373 D95 -0.00366 0.00000 0.00003 -0.00000 0.00003 -0.00363 D96 -3.14141 0.00000 0.00003 -0.00001 0.00002 -3.14138 D97 -0.00011 -0.00000 0.00001 -0.00000 0.00001 -0.00011 D98 -3.13288 0.00000 0.00003 -0.00001 0.00002 -3.13286 D99 3.13762 0.00000 0.00001 0.00000 0.00001 3.13764 D100 0.00486 0.00000 0.00003 0.00000 0.00003 0.00489 D101 -3.12913 0.00000 0.00008 -0.00005 0.00003 -3.12910 D102 0.01330 -0.00000 0.00010 -0.00006 0.00004 0.01334 D103 0.00036 0.00000 -0.00004 0.00003 -0.00001 0.00035 D104 -3.14039 0.00000 -0.00002 0.00001 -0.00000 -3.14039 D105 -0.00956 -0.00000 -0.00006 -0.00000 -0.00007 -0.00963 D106 3.12967 0.00000 -0.00006 0.00003 -0.00003 3.12964 D107 -3.13874 -0.00000 0.00006 -0.00008 -0.00002 -3.13877 D108 0.00048 -0.00000 0.00006 -0.00004 0.00001 0.00049 D109 3.14069 0.00000 -0.00000 0.00001 0.00000 3.14069 D110 -0.00097 -0.00000 0.00001 -0.00000 0.00001 -0.00096 D111 -0.00175 0.00000 -0.00003 0.00002 -0.00000 -0.00175 D112 3.13978 0.00000 -0.00002 0.00001 -0.00000 3.13977 D113 -3.14096 -0.00000 0.00002 -0.00003 -0.00000 -3.14096 D114 0.00063 0.00000 0.00002 -0.00001 0.00001 0.00064 D115 0.00071 -0.00000 0.00001 -0.00001 -0.00000 0.00070 D116 -3.14089 0.00000 0.00001 0.00000 0.00001 -3.14088 D117 0.00014 0.00000 0.00001 0.00000 0.00001 0.00015 D118 -3.14085 0.00000 -0.00001 0.00003 0.00002 -3.14083 D119 -3.14145 -0.00000 0.00001 -0.00001 -0.00001 -3.14145 D120 0.00075 0.00000 -0.00001 0.00001 0.00000 0.00075 D121 3.13852 0.00000 -0.00004 0.00006 0.00002 3.13855 D122 -0.00074 0.00000 -0.00004 0.00003 -0.00001 -0.00075 D123 -0.00366 0.00000 -0.00002 0.00004 0.00002 -0.00365 D124 3.14026 -0.00000 -0.00002 -0.00000 -0.00002 3.14024 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002534 0.000006 NO RMS Displacement 0.000441 0.000004 NO Predicted change in Energy=-2.102684D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965456 7.979500 6.699534 2 9 0 -1.992167 10.817581 2.790100 3 9 0 2.392562 9.344090 -0.040469 4 8 0 1.083856 8.427963 4.481621 5 7 0 1.110424 11.215471 5.090239 6 7 0 2.126852 10.941985 5.936410 7 7 0 2.678501 12.654317 4.564305 8 7 0 -0.489385 7.379858 6.492374 9 7 0 3.766162 4.198915 11.971916 10 6 0 3.039603 11.829633 5.581251 11 6 0 1.456809 12.233993 4.281954 12 6 0 -0.109622 10.438960 5.114671 13 6 0 -0.052962 9.196254 4.183107 14 6 0 -1.352468 8.344650 4.379952 15 6 0 -1.369898 7.119655 3.456040 16 6 0 -1.475383 7.895665 5.810462 17 6 0 -2.183657 7.277468 8.054451 18 6 0 -0.864080 7.030110 7.772231 19 6 0 2.980954 4.681014 11.261887 20 6 0 0.123517 6.433180 8.681907 21 6 0 -0.110096 6.363613 10.063815 22 6 0 0.820476 5.787606 10.912955 23 6 0 2.016098 5.272943 10.389738 24 6 0 2.265098 5.343674 9.011898 25 6 0 1.324699 5.919089 8.171649 26 6 0 0.072558 9.645776 2.731300 27 6 0 1.189113 9.284220 1.975397 28 6 0 1.304097 9.708715 0.660375 29 6 0 0.340597 10.492586 0.044618 30 6 0 -0.777959 10.860364 0.785932 31 6 0 -0.890845 10.436129 2.100263 32 1 0 3.997981 11.886881 6.080115 33 1 0 0.796996 12.635038 3.525322 34 1 0 0.897355 7.979257 5.330430 35 1 0 -2.210689 8.979722 4.144265 36 1 0 -2.733830 7.069778 8.961035 37 1 0 -1.019644 6.778052 10.485952 38 1 0 0.631735 5.741288 11.980038 39 1 0 3.189488 4.945563 8.607236 40 1 0 1.512663 5.966977 7.104944 41 1 0 1.961459 8.671129 2.422557 42 1 0 0.463895 10.805416 -0.986086 43 1 0 -1.564229 11.471775 0.357059 44 1 0 -0.942133 11.087324 4.837164 45 1 0 -0.250900 10.115097 6.147157 46 1 0 -0.490518 6.496843 3.635726 47 1 0 -2.265566 6.520107 3.637469 48 1 0 -1.371416 7.427790 2.407688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928050 0.000000 3 F 8.717689 5.423019 0.000000 4 O 4.638663 4.246580 4.795967 0.000000 5 N 5.447397 3.882658 5.609823 2.853301 0.000000 6 N 5.940562 5.184695 6.192492 3.086188 1.350527 7 N 7.633307 5.323208 5.678319 4.517942 2.192202 8 N 2.556055 5.270971 7.405530 2.759844 4.386035 9 N 9.349092 12.699246 13.139902 9.010223 10.180495 10 C 7.220444 5.842387 6.180641 4.074984 2.083271 11 C 6.595593 4.015880 5.283040 3.829469 1.345621 12 C 4.088585 3.015122 5.833964 2.422654 1.446402 13 C 4.036771 2.886120 4.882728 1.404186 2.500719 14 C 2.848777 3.008693 5.879137 2.439867 3.848631 15 C 3.715561 3.808589 5.597302 2.963849 5.059478 16 C 1.737180 4.234057 7.161866 2.932382 4.269219 17 C 1.714602 6.346847 9.525778 4.976484 5.928355 18 C 2.543187 6.359178 8.774879 4.071432 5.348737 19 C 8.188703 11.582770 12.240659 7.975626 9.180808 20 C 3.982796 7.642806 9.471104 4.748032 6.061713 21 C 4.699208 8.734240 10.827885 6.070251 7.054548 22 C 6.073763 9.959537 11.623146 6.957219 7.965539 23 C 6.764535 10.225639 11.202910 6.762327 8.013649 24 C 6.297087 9.316584 9.897724 5.606387 7.154766 25 C 4.981751 7.997368 8.961576 4.468641 6.131285 26 C 5.268101 2.374799 3.627139 2.359961 3.017565 27 C 6.424968 3.624290 2.348529 2.650550 3.665810 28 C 7.595440 4.078071 1.344949 4.036181 4.683110 29 C 7.844329 3.617330 2.353050 4.949960 5.154948 30 C 6.932187 2.343677 3.610295 4.800110 4.713720 31 C 5.611803 1.354359 4.068912 3.688231 3.681360 32 H 8.008793 6.917332 6.819436 4.797022 3.125481 33 H 6.775375 3.409271 5.107938 4.323920 2.135971 34 H 4.098262 4.781077 5.739771 0.978057 3.252102 35 H 2.845965 2.293303 6.231748 3.357421 4.113785 36 H 2.448598 7.257860 10.605634 6.040244 6.851870 37 H 4.423418 8.745841 11.359280 6.572587 7.303533 38 H 6.770015 10.821672 12.671752 7.978025 8.812783 39 H 7.122320 9.755471 9.734728 5.794954 7.483550 40 H 4.926272 7.377674 7.952110 3.622450 5.636268 41 H 6.560898 4.513702 2.589444 2.251458 3.783447 42 H 8.877782 4.504660 2.597964 5.994369 6.124367 43 H 7.374715 2.555541 4.510128 5.769676 5.442652 44 H 4.149798 2.316420 6.160386 3.362030 2.072067 45 H 3.497816 3.846470 6.772670 2.720663 2.044774 46 H 4.208386 4.651753 5.471141 2.631239 5.190769 47 H 3.463512 4.388742 6.572691 3.946028 5.962742 48 H 4.611431 3.467312 4.881927 3.365993 5.263282 6 7 8 9 10 6 N 0.000000 7 N 2.262536 0.000000 8 N 4.454497 6.447703 0.000000 9 N 9.196938 11.293784 7.632395 0.000000 10 C 1.321806 1.358190 5.751904 9.979797 0.000000 11 C 2.203512 1.322469 5.677699 11.359186 2.087322 12 C 2.435180 3.603379 3.376447 10.048964 3.474088 13 C 3.297459 4.423167 2.970265 10.011226 4.295748 14 C 4.612415 5.903891 2.477511 10.051139 5.733979 15 C 5.743667 6.946242 3.172119 10.364844 6.792947 16 C 4.719325 6.438356 1.305088 8.894003 5.992807 17 C 6.041132 8.045633 2.306757 7.760436 7.356723 18 C 5.255348 7.380540 1.378678 6.862373 6.563121 19 C 8.263774 10.417421 6.486544 1.163234 9.131036 20 C 5.646276 7.885755 2.462905 5.393047 6.873087 21 C 6.557507 8.808736 3.732533 4.832406 7.738950 22 C 7.282873 9.534639 4.877759 3.510328 8.358091 23 C 7.209885 9.426513 5.089792 2.592209 8.195077 24 C 6.388962 8.567234 4.252202 3.510751 7.378134 25 C 5.556009 7.759447 2.871360 4.833402 6.677244 26 C 4.021568 4.382027 4.426719 11.344602 4.657769 27 C 4.395129 4.503140 5.181413 11.507906 4.785982 28 C 5.480368 5.079983 6.530878 12.820711 5.632522 29 C 6.172996 5.528693 7.207740 13.914210 6.302907 30 C 5.913714 5.426001 6.690343 13.789496 6.205510 31 C 4.906975 4.871559 5.365875 12.571400 5.432086 32 H 2.101096 2.151202 6.373356 9.688750 1.081957 33 H 3.232381 2.149399 6.170502 12.301588 3.147191 34 H 3.264450 5.061187 1.905896 8.162743 4.413336 35 H 5.086896 6.130518 3.322058 10.947647 6.144305 36 H 6.911481 8.933736 3.350816 7.717328 8.210462 37 H 6.923663 9.125386 4.073329 5.635953 8.127241 38 H 8.112217 10.342743 5.835775 3.493367 9.154794 39 H 6.649781 8.719592 4.892089 3.494440 7.521268 40 H 5.147174 7.248072 2.525801 5.647275 6.246913 41 H 4.187041 4.578976 4.923153 10.698033 4.595204 42 H 7.120746 6.255377 8.280734 14.915114 7.128338 43 H 6.710731 6.090983 7.452595 14.704165 6.972483 44 H 3.263148 3.954606 4.085340 10.978293 4.118120 45 H 2.526234 4.187415 2.767234 9.223113 3.753304 46 H 5.648280 6.987090 2.990010 9.638043 6.684720 47 H 6.643152 7.932928 3.470515 10.546690 7.753333 48 H 6.085994 6.954811 4.179107 11.326729 6.993198 11 12 13 14 15 11 C 0.000000 12 C 2.523741 0.000000 13 C 3.393677 1.554137 0.000000 14 C 4.798816 2.543740 1.566107 0.000000 15 C 5.901599 3.918819 2.564218 1.534448 0.000000 16 C 5.454831 2.969474 2.522518 1.504345 2.481254 17 C 7.214698 4.789464 4.817562 3.915571 4.672526 18 C 6.681988 4.387720 4.269883 3.670707 4.346651 19 C 10.396633 8.971837 8.927551 8.919742 9.263268 20 C 7.401803 5.368967 5.282511 4.933464 5.478251 21 C 8.387280 6.411121 6.527621 6.146079 6.769150 22 C 9.269897 7.491347 7.594249 7.344405 7.885282 23 C 9.277610 7.683277 7.628607 7.543218 7.934197 24 C 8.396559 6.840294 6.597954 6.599058 6.872763 25 C 7.417897 5.641952 5.342867 5.237130 5.562300 26 C 3.319571 2.518489 1.524981 2.538046 2.997868 27 C 3.754068 3.588200 2.534654 3.622749 3.664176 28 C 4.417714 4.729970 3.809707 4.770038 4.655021 29 C 4.715236 5.090286 4.354590 5.125936 5.093158 30 C 4.370724 4.400255 3.851712 4.424462 4.633873 31 C 3.674721 3.113996 2.564679 3.127997 3.614779 32 H 3.132319 4.461049 5.219986 6.638167 7.643713 33 H 1.081057 2.858451 3.602825 4.874220 5.926186 34 H 4.417586 2.666588 1.923677 2.469538 3.064750 35 H 4.905077 2.735972 2.168912 1.093347 2.154166 36 H 8.131689 5.747380 5.876866 4.951745 5.671664 37 H 8.624947 6.563616 6.819680 6.312546 7.046917 38 H 10.104280 8.351706 8.555567 8.275014 8.863689 39 H 8.650517 7.297914 6.939364 7.074820 7.214534 40 H 6.873709 5.156707 4.627801 4.613879 4.790859 41 H 4.050437 3.829110 2.726387 3.862654 3.817473 42 H 5.547879 6.138603 5.438483 6.176480 6.056411 43 H 5.011233 5.081089 4.701124 5.099748 5.346251 44 H 2.716254 1.091082 2.189649 2.810636 4.222900 45 H 3.299238 1.091272 2.177372 2.733304 4.179348 46 H 6.092996 4.227606 2.788889 2.170534 1.092470 47 H 6.849813 4.710375 3.514982 2.171171 1.092975 48 H 5.883139 4.241111 2.831589 2.175044 1.092699 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.229667 1.371903 0.000000 19 C 7.740217 6.610781 5.699143 0.000000 20 C 3.597297 2.535661 1.469417 4.229814 0.000000 21 C 4.722521 3.028585 2.502812 3.717675 1.403240 22 C 5.979157 4.406308 3.774346 2.452338 2.424889 23 C 6.327629 5.206691 4.270176 1.428975 2.800839 24 C 5.545544 4.944461 3.764651 2.452349 2.425343 25 C 4.162033 3.763973 2.486896 3.718277 1.402672 26 C 3.865261 6.247825 5.755865 10.289730 6.762625 27 C 4.871893 7.235850 6.549801 10.518512 7.364863 28 C 6.126667 8.529229 7.902810 11.852497 8.744592 29 C 6.579265 8.992567 8.553127 12.906315 9.546134 30 C 5.875521 8.224628 7.967851 12.730257 9.097200 31 C 4.534448 6.863007 6.616109 11.491194 7.769851 32 H 6.779397 7.959732 7.077507 8.933623 7.177997 33 H 5.731250 7.622392 7.225692 11.308873 8.093639 34 H 2.422252 4.171982 3.156885 7.099435 3.771151 35 H 2.119449 4.264734 4.333183 9.802682 5.702946 36 H 3.491689 1.080611 2.216031 6.607486 2.940681 37 H 4.828765 2.741631 2.729838 4.583058 2.163407 38 H 6.866219 5.069173 4.648028 2.675584 3.408030 39 H 6.187574 5.883370 4.634003 2.675938 3.408630 40 H 3.784699 4.035063 2.687830 4.592358 2.152646 41 H 4.887855 7.130394 6.268623 9.751623 6.896805 42 H 7.643331 10.059188 9.629359 13.923244 10.616138 43 H 6.521967 8.787819 8.671988 13.626753 9.876185 44 H 3.379104 5.138805 5.008163 9.884760 6.130148 45 H 2.557069 3.927526 3.540339 8.132318 4.485717 46 H 2.766973 4.795959 4.187433 8.573604 5.083802 47 H 2.690436 4.482190 4.395511 9.436100 5.582260 48 H 3.436362 5.706861 5.403134 10.241325 6.526094 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411740 1.402906 0.000000 24 C 2.790762 2.428585 1.401944 0.000000 25 C 2.415891 2.790392 2.411526 1.386172 0.000000 26 C 8.035653 9.076581 9.030542 7.922198 6.712186 27 C 8.697148 9.604277 9.358172 8.136215 7.052377 28 C 10.080393 10.987465 10.716507 9.472331 8.413140 29 C 10.846006 11.852758 11.707839 10.517942 9.377311 30 C 10.331792 11.438727 11.456838 10.361496 9.131604 31 C 8.978481 10.109447 10.189417 9.146791 7.885050 32 H 7.953153 8.405595 8.139096 7.376435 6.865529 33 H 9.105244 10.072983 10.139372 9.242393 8.183569 34 H 5.101979 5.997818 5.845710 4.729718 3.535455 35 H 6.804233 8.074201 8.403087 7.546348 6.171406 36 H 2.932366 4.252887 5.275569 5.288791 4.291721 37 H 1.085005 2.132922 3.389740 3.875540 3.404373 38 H 2.146978 1.084636 2.159830 3.411133 3.875002 39 H 3.875531 3.411392 2.159013 1.084776 2.148239 40 H 3.397879 3.874563 3.394849 2.142694 1.084197 41 H 8.246502 9.038994 8.661792 7.388070 6.405564 42 H 11.923061 12.918697 12.744683 11.534064 10.415434 43 H 11.064761 12.223892 12.324728 11.274911 10.012295 44 H 7.093913 8.252820 8.566752 7.791294 6.554996 45 H 5.425280 6.525937 6.825337 6.107657 4.918085 46 H 6.440714 7.428309 7.307375 6.150321 4.919696 47 H 6.780004 7.936807 8.092045 7.127089 5.814637 48 H 7.831965 8.934996 8.934861 7.821980 6.539760 26 27 28 29 30 26 C 0.000000 27 C 1.395997 0.000000 28 C 2.410266 1.386615 0.000000 29 C 2.829699 2.430645 1.386342 0.000000 30 C 2.446030 2.787191 2.382650 1.391393 0.000000 31 C 1.396786 2.380906 2.724001 2.396938 1.385708 32 H 5.625483 5.613581 6.432341 7.193590 7.203591 33 H 3.176628 3.712681 4.126553 4.112627 3.624115 34 H 3.195786 3.611689 4.996587 5.879338 5.635594 35 H 2.766462 4.044176 5.002263 5.060130 4.107059 36 H 7.302135 8.312182 9.600510 10.033454 9.220970 37 H 8.339746 9.142704 10.513350 11.165549 10.526827 38 H 10.054693 10.628071 12.013631 12.849663 12.389520 39 H 8.144561 8.173539 9.454889 10.592642 10.578200 40 H 5.893744 6.117274 7.454970 8.467767 8.313971 41 H 2.147838 1.082752 2.148021 3.405803 3.869846 42 H 3.913677 3.407397 2.149308 1.084166 2.164548 43 H 3.413263 3.871086 3.380484 2.164437 1.084424 44 H 2.746328 3.997887 4.938793 4.996759 4.060905 45 H 3.463086 4.490833 5.717337 6.142748 5.438378 46 H 3.324277 3.653400 4.731752 5.436246 5.219604 47 H 4.007215 4.726268 5.636737 5.956614 5.402043 48 H 2.666317 3.192102 3.926078 4.231792 3.842506 31 32 33 34 35 31 C 0.000000 32 H 6.468734 0.000000 33 H 3.116857 4.163293 0.000000 34 H 4.434846 5.044346 4.994475 0.000000 35 H 2.835675 7.123669 4.773949 3.473881 0.000000 36 H 7.861241 8.764785 8.543174 5.214781 5.207959 37 H 9.149749 8.407621 9.276575 5.630025 6.817839 38 H 11.043991 9.160187 10.910239 7.021136 8.942380 39 H 9.441194 7.431143 9.522494 5.019426 8.084210 40 H 7.127202 6.501718 7.601902 2.752594 5.630773 41 H 3.369680 5.278846 4.276055 3.172812 4.523972 42 H 3.390759 7.974366 4.879679 6.933501 6.066882 43 H 2.136532 7.991487 4.119036 6.556790 4.579429 44 H 2.813771 5.156447 2.672250 3.645148 2.555646 45 H 4.109738 4.603987 3.784469 2.558778 3.023479 46 H 4.246868 7.427932 6.272744 2.644951 3.063052 47 H 4.425844 8.602372 6.839901 3.872893 2.511883 48 H 3.061954 7.886738 5.750352 3.740836 2.475595 36 37 38 39 40 36 H 0.000000 37 H 2.312771 0.000000 38 H 4.712355 2.456466 0.000000 39 H 6.302631 4.960280 4.307096 0.000000 40 H 4.763816 4.301353 4.959185 2.472227 0.000000 41 H 8.207421 8.802787 10.084522 7.323807 5.425736 42 H 11.096200 12.248600 13.920989 11.567132 9.485524 43 H 9.735192 11.176855 13.143606 11.543599 9.236018 44 H 6.029690 7.105254 9.059681 8.306923 6.114475 45 H 4.832889 5.527385 7.343824 6.679247 4.608081 46 H 5.806860 6.876384 8.453275 6.376898 4.040912 47 H 5.372314 6.965671 8.865628 7.545554 5.157941 48 H 6.703037 8.111982 9.924051 8.086884 5.702289 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953824 2.522173 0.000000 44 H 4.483211 5.997218 4.539400 0.000000 45 H 4.566424 7.202127 6.090209 1.771754 0.000000 46 H 3.494495 6.390294 6.054128 4.766542 4.410949 47 H 4.895983 6.869577 5.980968 4.904101 4.825077 48 H 3.557270 5.127809 4.538289 4.413482 4.739283 46 47 48 46 H 0.000000 47 H 1.775201 0.000000 48 H 1.775027 1.770806 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293106 0.0722009 0.0655542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1503210734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000414 -0.000094 0.000186 Rot= 1.000000 0.000005 -0.000006 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2431 2219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3642 726. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026676 A.U. after 6 cycles NFock= 6 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 0.000010743 -0.000001795 -0.000000599 2 9 -0.000002956 0.000000676 0.000001823 3 9 -0.000007127 0.000002094 0.000003695 4 8 -0.000001121 0.000003375 -0.000000497 5 7 0.000005159 -0.000021502 0.000005844 6 7 -0.000006178 0.000003787 -0.000000373 7 7 -0.000001461 -0.000007107 0.000000698 8 7 0.000012707 -0.000004177 0.000004417 9 7 0.000000498 -0.000001416 -0.000002101 10 6 0.000005664 0.000006261 -0.000003594 11 6 0.000001720 0.000013631 0.000001141 12 6 0.000002103 0.000015026 -0.000001492 13 6 0.000001968 -0.000015365 0.000010906 14 6 0.000008878 0.000004690 -0.000000995 15 6 -0.000010363 -0.000001115 -0.000000629 16 6 -0.000032592 0.000005929 -0.000000024 17 6 0.000001015 0.000003730 0.000002197 18 6 -0.000000382 -0.000003089 -0.000002236 19 6 -0.000005033 -0.000001217 -0.000000611 20 6 0.000000108 0.000001083 -0.000007439 21 6 0.000000871 -0.000004731 0.000008190 22 6 -0.000010383 0.000005167 -0.000000178 23 6 0.000009830 -0.000005477 -0.000003236 24 6 -0.000003012 -0.000000063 -0.000001930 25 6 0.000004085 0.000001209 -0.000001550 26 6 0.000002595 0.000002336 -0.000007086 27 6 -0.000001963 -0.000002067 0.000003626 28 6 0.000007629 0.000001029 -0.000012081 29 6 0.000000311 -0.000000595 0.000002548 30 6 -0.000002034 0.000000733 0.000007021 31 6 0.000000218 0.000001942 -0.000009682 32 1 0.000000797 -0.000002481 0.000000501 33 1 0.000004371 -0.000000376 0.000000209 34 1 0.000001039 0.000002289 0.000000093 35 1 0.000000440 0.000003801 0.000000291 36 1 -0.000003435 0.000001910 -0.000001586 37 1 0.000001273 -0.000002142 0.000001311 38 1 -0.000000734 -0.000001329 0.000000698 39 1 0.000001168 -0.000001639 -0.000002536 40 1 0.000001986 -0.000003025 0.000001462 41 1 -0.000001963 0.000000696 0.000002934 42 1 0.000000397 0.000000967 0.000000131 43 1 -0.000000043 0.000001568 0.000000480 44 1 -0.000000741 -0.000002114 0.000004475 45 1 -0.000000228 -0.000002658 -0.000002173 46 1 0.000002012 0.000000995 0.000000989 47 1 0.000002362 0.000001629 -0.000000828 48 1 -0.000000200 -0.000001075 -0.000002224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032592 RMS 0.000005501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013611 RMS 0.000002754 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.11D-08 DEPred=-2.10D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.87D-03 DXMaxT set to 7.64D-02 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00182 0.00300 0.00314 0.00427 0.00705 Eigenvalues --- 0.00832 0.00946 0.01307 0.01607 0.01657 Eigenvalues --- 0.01793 0.01875 0.02040 0.02067 0.02083 Eigenvalues --- 0.02128 0.02138 0.02166 0.02173 0.02175 Eigenvalues --- 0.02184 0.02201 0.02207 0.02209 0.02228 Eigenvalues --- 0.02236 0.02252 0.02260 0.02269 0.02295 Eigenvalues --- 0.02475 0.02486 0.02573 0.03050 0.04466 Eigenvalues --- 0.04646 0.04882 0.05178 0.05434 0.05557 Eigenvalues --- 0.05632 0.05926 0.06177 0.06511 0.06938 Eigenvalues --- 0.07270 0.08371 0.08532 0.09673 0.12744 Eigenvalues --- 0.15653 0.15709 0.15894 0.15922 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16026 0.16043 0.16333 0.16938 0.18277 Eigenvalues --- 0.19041 0.19468 0.20972 0.22036 0.22386 Eigenvalues --- 0.22444 0.22891 0.23199 0.23529 0.23748 Eigenvalues --- 0.23971 0.24438 0.24628 0.24952 0.24980 Eigenvalues --- 0.25033 0.25151 0.25455 0.25845 0.26862 Eigenvalues --- 0.27904 0.28720 0.29271 0.29807 0.30848 Eigenvalues --- 0.31601 0.33190 0.34094 0.34472 0.34534 Eigenvalues --- 0.34575 0.34685 0.34806 0.34993 0.35321 Eigenvalues --- 0.35414 0.35448 0.35479 0.35490 0.35541 Eigenvalues --- 0.35681 0.35885 0.35930 0.36004 0.36376 Eigenvalues --- 0.39424 0.40052 0.41027 0.41610 0.42356 Eigenvalues --- 0.43006 0.43586 0.45370 0.46433 0.46598 Eigenvalues --- 0.46760 0.46892 0.46988 0.47588 0.47683 Eigenvalues --- 0.47849 0.48024 0.50658 0.51167 0.52154 Eigenvalues --- 0.53500 0.54064 0.54540 0.56631 0.60043 Eigenvalues --- 0.64459 0.66559 1.25899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.76673093D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41426 -0.27729 -0.13697 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048035 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28279 -0.00001 0.00002 -0.00004 -0.00002 3.28277 R2 3.24013 -0.00000 -0.00002 0.00000 -0.00002 3.24011 R3 2.55937 0.00000 -0.00001 0.00001 -0.00000 2.55936 R4 2.54159 -0.00001 0.00001 -0.00001 -0.00000 2.54158 R5 2.65353 -0.00000 0.00002 -0.00001 0.00001 2.65353 R6 1.84826 -0.00000 0.00003 -0.00000 0.00003 1.84829 R7 2.55213 -0.00000 0.00001 -0.00001 0.00000 2.55213 R8 2.54285 0.00001 -0.00001 0.00001 0.00000 2.54286 R9 2.73330 0.00000 -0.00000 -0.00000 -0.00000 2.73330 R10 2.49785 0.00000 -0.00001 0.00001 0.00000 2.49785 R11 2.56661 -0.00000 0.00001 -0.00001 -0.00000 2.56660 R12 2.49910 -0.00000 0.00000 -0.00000 0.00000 2.49910 R13 2.46626 0.00001 -0.00002 0.00002 0.00001 2.46627 R14 2.60532 -0.00000 0.00001 -0.00000 0.00001 2.60533 R15 2.19819 -0.00000 -0.00000 0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 -0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93689 0.00001 -0.00002 0.00001 -0.00000 2.93689 R19 2.06185 -0.00000 0.00000 -0.00000 0.00000 2.06185 R20 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95951 -0.00000 0.00002 -0.00001 0.00001 2.95952 R22 2.88180 0.00001 -0.00002 0.00002 0.00000 2.88180 R23 2.89969 0.00000 -0.00002 0.00002 -0.00000 2.89969 R24 2.84280 0.00000 -0.00000 0.00001 0.00000 2.84280 R25 2.06613 0.00000 0.00000 0.00000 0.00001 2.06613 R26 2.06447 0.00000 -0.00000 0.00001 0.00000 2.06447 R27 2.06542 -0.00000 0.00000 -0.00001 -0.00000 2.06542 R28 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06490 R29 2.59252 0.00000 0.00000 0.00000 0.00001 2.59253 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77679 0.00000 -0.00001 0.00001 0.00000 2.77680 R32 2.70037 -0.00000 0.00000 -0.00001 -0.00000 2.70037 R33 2.65174 0.00001 -0.00000 0.00001 0.00001 2.65175 R34 2.65067 0.00001 -0.00000 0.00001 0.00001 2.65067 R35 2.61765 -0.00001 0.00000 -0.00001 -0.00001 2.61765 R36 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00001 -0.00001 0.00001 0.00000 2.65111 R38 2.04967 0.00000 -0.00000 0.00000 0.00000 2.04967 R39 2.64929 0.00000 -0.00000 -0.00000 -0.00000 2.64929 R40 2.61949 -0.00000 -0.00000 0.00000 -0.00000 2.61948 R41 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00001 2.04883 R43 2.63805 -0.00000 0.00000 -0.00001 -0.00000 2.63805 R44 2.63954 0.00000 0.00000 0.00001 0.00001 2.63955 R45 2.62032 0.00001 -0.00001 0.00001 0.00001 2.62033 R46 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61981 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R48 2.62935 0.00000 0.00000 0.00000 0.00001 2.62936 R49 2.04878 0.00000 -0.00000 0.00000 -0.00000 2.04878 R50 2.61861 -0.00001 0.00000 -0.00001 -0.00001 2.61860 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56436 0.00000 -0.00000 0.00001 0.00000 1.56436 A2 1.85577 0.00000 -0.00002 -0.00001 -0.00003 1.85574 A3 1.91335 -0.00000 0.00001 -0.00002 -0.00001 1.91334 A4 2.11243 0.00000 -0.00001 0.00001 0.00000 2.11243 A5 2.25704 0.00000 -0.00000 0.00001 0.00001 2.25704 A6 1.78787 0.00000 -0.00001 0.00002 0.00001 1.78787 A7 1.78491 0.00000 -0.00001 0.00001 0.00000 1.78492 A8 1.96058 -0.00000 0.00001 0.00000 0.00001 1.96059 A9 2.01014 -0.00000 0.00001 -0.00002 -0.00001 2.01013 A10 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12153 A11 2.15149 0.00000 -0.00001 0.00002 0.00000 2.15150 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14611 0.00000 -0.00000 0.00001 0.00001 2.14612 A14 2.20850 -0.00000 -0.00000 -0.00001 -0.00001 2.20849 A15 1.96969 0.00000 -0.00001 0.00000 -0.00000 1.96969 A16 1.89683 0.00000 -0.00001 0.00005 0.00004 1.89687 A17 1.85929 -0.00000 -0.00000 -0.00001 -0.00002 1.85927 A18 1.92893 0.00000 -0.00001 0.00002 0.00001 1.92893 A19 1.91191 -0.00000 0.00003 -0.00004 -0.00001 1.91189 A20 1.89464 -0.00000 0.00000 -0.00002 -0.00002 1.89463 A21 1.91728 -0.00001 0.00002 -0.00002 -0.00000 1.91727 A22 1.92573 0.00001 -0.00002 0.00004 0.00002 1.92575 A23 1.87238 0.00000 0.00001 -0.00001 0.00000 1.87238 A24 1.90627 0.00000 -0.00001 0.00000 -0.00000 1.90627 A25 1.91553 0.00000 -0.00001 0.00000 -0.00001 1.91552 A26 1.92650 -0.00001 0.00001 -0.00001 -0.00000 1.92649 A27 1.94750 0.00000 -0.00001 0.00001 -0.00000 1.94750 A28 1.92795 0.00000 -0.00001 0.00001 -0.00000 1.92795 A29 1.88429 -0.00000 -0.00000 -0.00001 -0.00001 1.88427 A30 1.91067 -0.00000 0.00003 -0.00002 0.00000 1.91067 A31 1.90181 0.00000 0.00000 0.00001 0.00002 1.90182 A32 1.89042 0.00000 -0.00001 0.00000 -0.00000 1.89042 A33 1.92511 -0.00000 0.00001 -0.00003 -0.00002 1.92509 A34 1.92547 0.00000 0.00000 0.00002 0.00002 1.92548 A35 1.93111 0.00000 -0.00002 0.00003 0.00001 1.93112 A36 1.89611 0.00000 0.00001 -0.00000 0.00000 1.89612 A37 1.89619 -0.00000 0.00000 -0.00001 -0.00001 1.89619 A38 1.88894 -0.00000 -0.00000 0.00000 -0.00000 1.88894 A39 1.98198 0.00000 -0.00000 -0.00000 -0.00001 1.98198 A40 2.14403 0.00001 -0.00001 0.00003 0.00002 2.14405 A41 2.15686 -0.00001 0.00001 -0.00003 -0.00002 2.15685 A42 1.92819 0.00000 0.00001 0.00000 0.00002 1.92821 A43 2.10541 -0.00000 -0.00001 -0.00002 -0.00003 2.10538 A44 2.24932 0.00000 -0.00000 0.00002 0.00002 2.24934 A45 1.98957 -0.00000 -0.00002 -0.00001 -0.00003 1.98954 A46 2.08874 0.00000 -0.00001 0.00001 0.00000 2.08874 A47 2.20478 0.00000 0.00002 0.00000 0.00003 2.20481 A48 2.11520 -0.00000 0.00000 -0.00001 -0.00001 2.11519 A49 2.09352 0.00000 0.00001 0.00002 0.00003 2.09354 A50 2.07447 -0.00000 -0.00001 -0.00001 -0.00002 2.07445 A51 2.10885 0.00000 0.00001 0.00001 0.00001 2.10886 A52 2.09876 0.00000 0.00002 0.00000 0.00002 2.09878 A53 2.07544 -0.00000 -0.00002 -0.00001 -0.00003 2.07541 A54 2.09031 -0.00000 0.00000 -0.00000 0.00000 2.09032 A55 2.09895 -0.00000 -0.00000 0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 -0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 0.00000 2.09415 A58 2.09533 0.00000 0.00000 0.00001 0.00001 2.09534 A59 2.09370 0.00000 -0.00001 -0.00000 -0.00001 2.09369 A60 2.09000 0.00000 0.00000 0.00000 0.00001 2.09001 A61 2.09377 0.00000 -0.00000 0.00000 -0.00000 2.09377 A62 2.09940 -0.00000 -0.00000 -0.00000 -0.00001 2.09940 A63 2.10900 0.00000 0.00001 0.00000 0.00001 2.10901 A64 2.08310 0.00000 0.00000 0.00002 0.00002 2.08311 A65 2.09106 -0.00000 -0.00001 -0.00002 -0.00003 2.09103 A66 2.10016 -0.00000 0.00001 -0.00001 -0.00001 2.10015 A67 2.14138 0.00000 -0.00001 0.00001 -0.00000 2.14138 A68 2.04158 0.00000 0.00000 0.00000 0.00001 2.04159 A69 2.09504 -0.00000 -0.00001 0.00000 -0.00000 2.09504 A70 2.08697 -0.00000 0.00001 -0.00002 -0.00001 2.08696 A71 2.10117 0.00000 -0.00000 0.00002 0.00002 2.10119 A72 2.06952 0.00000 -0.00000 0.00000 0.00000 2.06952 A73 2.07636 0.00000 -0.00001 0.00001 -0.00000 2.07636 A74 2.13731 -0.00000 0.00001 -0.00001 -0.00000 2.13731 A75 2.06182 0.00000 -0.00000 0.00001 0.00000 2.06182 A76 2.10176 -0.00000 0.00000 -0.00001 -0.00000 2.10176 A77 2.11960 -0.00000 -0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 0.00000 2.08278 A79 2.11906 -0.00000 -0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 -0.00000 -0.00000 0.00000 -0.00000 2.08302 A82 2.05232 -0.00000 0.00001 0.00000 0.00001 2.05233 A83 2.14784 0.00000 -0.00000 -0.00000 -0.00001 2.14784 A84 3.14147 0.00000 -0.00001 0.00002 0.00001 3.14148 A85 3.14192 -0.00000 0.00003 -0.00005 -0.00002 3.14190 D1 0.00108 -0.00000 0.00001 0.00000 0.00001 0.00109 D2 3.11677 -0.00000 0.00003 -0.00005 -0.00002 3.11675 D3 0.00665 0.00000 -0.00001 -0.00002 -0.00003 0.00662 D4 -3.11248 -0.00000 -0.00002 -0.00001 -0.00004 -3.11251 D5 1.28349 -0.00000 -0.00004 -0.00008 -0.00012 1.28337 D6 -0.81912 -0.00000 -0.00003 -0.00009 -0.00012 -0.81924 D7 -2.91842 0.00000 -0.00003 -0.00009 -0.00013 -2.91855 D8 0.00146 -0.00000 0.00004 -0.00010 -0.00006 0.00140 D9 3.11658 -0.00000 -0.00008 0.00001 -0.00008 3.11650 D10 -0.00223 0.00000 -0.00003 0.00010 0.00007 -0.00216 D11 -3.13203 -0.00000 0.00000 0.00001 0.00001 -3.13202 D12 -3.11450 0.00000 0.00011 -0.00002 0.00009 -3.11442 D13 0.03888 -0.00000 0.00014 -0.00011 0.00003 0.03891 D14 -1.55302 0.00000 -0.00006 -0.00010 -0.00016 -1.55318 D15 2.58412 -0.00000 -0.00004 -0.00016 -0.00020 2.58392 D16 0.54574 -0.00000 -0.00003 -0.00016 -0.00020 0.54554 D17 1.55635 0.00000 -0.00021 0.00003 -0.00019 1.55616 D18 -0.58970 -0.00000 -0.00019 -0.00003 -0.00023 -0.58993 D19 -2.62808 -0.00000 -0.00018 -0.00003 -0.00022 -2.62830 D20 -0.00027 0.00000 -0.00004 0.00008 0.00004 -0.00023 D21 3.13366 0.00000 -0.00002 0.00004 0.00002 3.13368 D22 -0.00101 0.00000 0.00002 -0.00002 -0.00000 -0.00101 D23 -3.13479 0.00000 -0.00000 0.00002 0.00002 -3.13477 D24 0.00189 -0.00000 0.00001 -0.00005 -0.00004 0.00186 D25 3.13117 0.00000 -0.00003 0.00005 0.00002 3.13120 D26 -0.00855 0.00000 -0.00000 0.00002 0.00002 -0.00854 D27 -3.12402 0.00000 -0.00003 0.00007 0.00004 -3.12398 D28 0.01400 -0.00000 -0.00001 -0.00003 -0.00004 0.01396 D29 -3.14153 -0.00000 0.00001 0.00002 0.00003 -3.14150 D30 0.93100 -0.00000 0.00012 -0.00038 -0.00026 0.93074 D31 3.04535 -0.00000 0.00010 -0.00035 -0.00024 3.04511 D32 -1.12363 -0.00000 0.00010 -0.00036 -0.00026 -1.12389 D33 3.05907 0.00000 0.00009 -0.00030 -0.00020 3.05887 D34 -1.10976 0.00000 0.00008 -0.00026 -0.00019 -1.10995 D35 1.00444 0.00000 0.00008 -0.00028 -0.00020 1.00424 D36 -1.13731 -0.00000 0.00011 -0.00033 -0.00023 -1.13754 D37 0.97704 0.00000 0.00009 -0.00030 -0.00021 0.97683 D38 3.09123 -0.00000 0.00009 -0.00031 -0.00022 3.09101 D39 -1.05844 -0.00000 0.00001 -0.00003 -0.00002 -1.05847 D40 1.07127 -0.00000 0.00003 -0.00005 -0.00002 1.07125 D41 3.13536 -0.00000 0.00001 -0.00004 -0.00003 3.13532 D42 3.11554 0.00000 0.00000 -0.00003 -0.00003 3.11551 D43 -1.03793 -0.00000 0.00002 -0.00005 -0.00003 -1.03796 D44 1.02616 0.00000 0.00000 -0.00004 -0.00004 1.02612 D45 1.00803 -0.00000 0.00001 -0.00002 -0.00001 1.00802 D46 3.13774 -0.00000 0.00003 -0.00004 -0.00001 3.13773 D47 -1.08136 -0.00000 0.00002 -0.00004 -0.00002 -1.08138 D48 -0.01061 0.00000 -0.00004 -0.00001 -0.00005 -0.01066 D49 -3.13934 0.00000 -0.00001 -0.00002 -0.00003 -3.13937 D50 2.07179 -0.00000 -0.00002 -0.00004 -0.00006 2.07173 D51 -1.05695 -0.00000 0.00001 -0.00004 -0.00004 -1.05699 D52 -2.10943 -0.00000 -0.00003 -0.00005 -0.00007 -2.10950 D53 1.04502 -0.00000 -0.00000 -0.00005 -0.00005 1.04497 D54 1.00862 0.00000 -0.00001 -0.00007 -0.00007 1.00854 D55 3.10346 -0.00000 0.00001 -0.00008 -0.00007 3.10338 D56 -1.08996 0.00000 -0.00001 -0.00005 -0.00006 -1.09002 D57 -1.13103 -0.00000 -0.00000 -0.00007 -0.00007 -1.13110 D58 0.96381 -0.00000 0.00001 -0.00008 -0.00007 0.96374 D59 3.05358 -0.00000 -0.00000 -0.00005 -0.00006 3.05352 D60 3.08763 -0.00000 -0.00001 -0.00007 -0.00008 3.08754 D61 -1.10072 -0.00000 0.00000 -0.00008 -0.00008 -1.10080 D62 0.98905 0.00000 -0.00001 -0.00005 -0.00007 0.98898 D63 2.36272 0.00000 -0.00005 0.00019 0.00014 2.36286 D64 -0.80737 0.00000 -0.00003 0.00014 0.00011 -0.80726 D65 -1.76922 0.00000 -0.00006 0.00019 0.00014 -1.76908 D66 1.34387 0.00000 -0.00003 0.00014 0.00011 1.34398 D67 0.30239 0.00000 -0.00004 0.00019 0.00016 0.30255 D68 -2.86770 0.00000 -0.00001 0.00014 0.00013 -2.86758 D69 -0.01291 0.00000 0.00001 0.00003 0.00004 -0.01287 D70 -3.13948 -0.00000 -0.00001 -0.00002 -0.00003 -3.13951 D71 3.10385 0.00000 0.00003 0.00002 0.00005 3.10390 D72 -0.02272 -0.00000 0.00001 -0.00003 -0.00002 -0.02274 D73 2.86813 0.00000 0.00041 0.00013 0.00055 2.86867 D74 -0.27451 0.00000 0.00041 0.00015 0.00056 -0.27395 D75 -0.28926 0.00000 0.00043 0.00019 0.00063 -0.28864 D76 2.85129 0.00000 0.00043 0.00021 0.00064 2.85192 D77 3.13061 0.00000 0.00003 0.00002 0.00005 3.13066 D78 -0.02954 0.00000 0.00005 0.00002 0.00007 -0.02947 D79 -0.00995 0.00000 0.00003 0.00000 0.00004 -0.00991 D80 3.11309 0.00000 0.00005 0.00001 0.00006 3.11315 D81 -3.13377 -0.00000 -0.00003 -0.00001 -0.00004 -3.13381 D82 -0.00098 -0.00000 -0.00004 -0.00002 -0.00006 -0.00104 D83 0.00680 -0.00000 -0.00003 -0.00000 -0.00003 0.00677 D84 3.13959 -0.00000 -0.00004 -0.00001 -0.00005 3.13955 D85 0.00633 -0.00000 -0.00001 -0.00000 -0.00002 0.00631 D86 3.13850 0.00000 -0.00000 0.00000 0.00000 3.13851 D87 -3.11695 -0.00000 -0.00003 -0.00001 -0.00004 -3.11699 D88 0.01523 -0.00000 -0.00002 0.00000 -0.00002 0.01521 D89 3.13861 0.00000 -0.00001 -0.00000 -0.00001 3.13860 D90 0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00052 D91 0.00641 -0.00000 -0.00002 -0.00001 -0.00003 0.00638 D92 -3.13166 -0.00000 -0.00002 -0.00001 -0.00003 -3.13170 D93 3.14149 -0.00000 0.00001 0.00000 0.00002 3.14150 D94 0.00373 -0.00000 0.00001 -0.00000 0.00001 0.00374 D95 -0.00363 0.00000 0.00002 0.00000 0.00002 -0.00361 D96 -3.14138 -0.00000 0.00001 -0.00001 0.00001 -3.14137 D97 -0.00011 0.00000 0.00001 -0.00000 0.00000 -0.00010 D98 -3.13286 0.00000 0.00001 0.00001 0.00002 -3.13284 D99 3.13764 0.00000 0.00001 0.00001 0.00001 3.13765 D100 0.00489 0.00000 0.00002 0.00001 0.00003 0.00491 D101 -3.12910 -0.00000 0.00002 -0.00000 0.00002 -3.12908 D102 0.01334 -0.00000 0.00003 -0.00001 0.00001 0.01335 D103 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 -3.14039 0.00000 0.00001 -0.00001 -0.00001 -3.14040 D105 -0.00963 -0.00000 -0.00003 -0.00000 -0.00003 -0.00966 D106 3.12964 0.00000 -0.00002 0.00000 -0.00002 3.12962 D107 -3.13877 -0.00000 -0.00001 -0.00001 -0.00001 -3.13878 D108 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00050 D109 3.14069 -0.00000 -0.00000 0.00001 0.00001 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 0.00000 -0.00096 D111 -0.00175 0.00000 -0.00001 0.00002 0.00001 -0.00174 D112 3.13977 0.00000 -0.00001 0.00001 0.00000 3.13978 D113 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D114 0.00064 -0.00000 0.00001 -0.00001 -0.00001 0.00064 D115 0.00070 -0.00000 -0.00001 0.00001 0.00000 0.00070 D116 -3.14088 -0.00000 0.00000 -0.00000 0.00000 -3.14088 D117 0.00015 0.00000 0.00001 -0.00001 -0.00001 0.00014 D118 -3.14083 0.00000 0.00001 -0.00000 0.00000 -3.14082 D119 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D120 0.00075 0.00000 -0.00000 0.00001 0.00001 0.00076 D121 3.13855 0.00000 0.00001 0.00001 0.00002 3.13857 D122 -0.00075 0.00000 -0.00001 0.00001 0.00000 -0.00075 D123 -0.00365 0.00000 0.00000 0.00001 0.00001 -0.00364 D124 3.14024 0.00000 -0.00001 0.00000 -0.00001 3.14023 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002879 0.000006 NO RMS Displacement 0.000480 0.000004 NO Predicted change in Energy=-8.787215D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965577 7.979465 6.699530 2 9 0 -1.992281 10.817559 2.790054 3 9 0 2.392420 9.344052 -0.040552 4 8 0 1.083731 8.427900 4.481542 5 7 0 1.110583 11.215217 5.090375 6 7 0 2.126735 10.941646 5.936853 7 7 0 2.679149 12.653584 4.564574 8 7 0 -0.489484 7.379964 6.492340 9 7 0 3.766474 4.199517 11.971880 10 6 0 3.039806 11.828986 5.581746 11 6 0 1.457408 12.233538 4.282023 12 6 0 -0.109629 10.438963 5.114596 13 6 0 -0.053063 9.196243 4.183048 14 6 0 -1.352623 8.344721 4.379931 15 6 0 -1.370169 7.119737 3.456007 16 6 0 -1.475519 7.895734 5.810443 17 6 0 -2.183726 7.277463 8.054423 18 6 0 -0.864139 7.030144 7.772194 19 6 0 2.981188 4.681488 11.261852 20 6 0 0.123518 6.433282 8.681851 21 6 0 -0.110376 6.363070 10.063684 22 6 0 0.820267 5.787187 10.912823 23 6 0 2.016254 5.273275 10.389696 24 6 0 2.265524 5.344622 9.011937 25 6 0 1.325052 5.919913 8.171685 26 6 0 0.072440 9.645753 2.731235 27 6 0 1.188990 9.284189 1.975331 28 6 0 1.303969 9.708687 0.660306 29 6 0 0.340472 10.492566 0.044560 30 6 0 -0.778078 10.860357 0.785881 31 6 0 -0.890964 10.436121 2.100208 32 1 0 3.998083 11.886075 6.080824 33 1 0 0.797885 12.634619 3.525158 34 1 0 0.897246 7.979309 5.330431 35 1 0 -2.210803 8.979870 4.144286 36 1 0 -2.733900 7.069770 8.961004 37 1 0 -1.020220 6.776885 10.485790 38 1 0 0.631290 5.740372 11.979845 39 1 0 3.190189 4.947087 8.607334 40 1 0 1.513252 5.968243 7.105045 41 1 0 1.961325 8.671092 2.422502 42 1 0 0.463768 10.805395 -0.986144 43 1 0 -1.564345 11.471772 0.357009 44 1 0 -0.941991 11.087475 4.836982 45 1 0 -0.251122 10.115117 6.147058 46 1 0 -0.490777 6.496918 3.635620 47 1 0 -2.265826 6.520196 3.637499 48 1 0 -1.371762 7.427875 2.407655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928091 0.000000 3 F 8.717737 5.423021 0.000000 4 O 4.638692 4.246581 4.795970 0.000000 5 N 5.447435 3.882959 5.609882 2.853162 0.000000 6 N 5.940356 5.184982 6.192920 3.086213 1.350530 7 N 7.633371 5.323736 5.678239 4.517594 2.192206 8 N 2.556044 5.270899 7.405518 2.759799 4.385760 9 N 9.349128 12.699121 13.139741 9.010079 10.179829 10 C 7.220310 5.842810 6.180958 4.074809 2.083281 11 C 6.595777 4.016382 5.282805 3.829141 1.345622 12 C 4.088714 3.015163 5.833920 2.422651 1.446401 13 C 4.036827 2.886116 4.882727 1.404189 2.500714 14 C 2.848785 3.008620 5.879173 2.439891 3.848618 15 C 3.715495 3.808465 5.597372 2.963889 5.059471 16 C 1.737170 4.234011 7.161893 2.932395 4.269120 17 C 1.714593 6.346850 9.525781 4.976471 5.928234 18 C 2.543198 6.359161 8.774870 4.071402 5.348506 19 C 8.188739 11.582665 12.240526 7.975498 9.180191 20 C 3.982811 7.642759 9.471051 4.747959 6.061345 21 C 4.699195 8.734399 10.828011 6.070398 7.054634 22 C 6.073758 9.959641 11.623226 6.957310 7.965469 23 C 6.764571 10.225556 11.202803 6.762215 8.013097 24 C 6.297145 9.316317 9.897429 5.606044 7.153770 25 C 4.981815 7.997098 8.961297 4.468265 6.130311 26 C 5.268153 2.374797 3.627138 2.359968 3.017698 27 C 6.425013 3.624290 2.348534 2.650548 3.665859 28 C 7.595490 4.078074 1.344948 4.036181 4.683219 29 C 7.844378 3.617333 2.353045 4.949958 5.155148 30 C 6.932239 2.343679 3.610296 4.800113 4.713983 31 C 5.611857 1.354357 4.068916 3.688241 3.681613 32 H 8.008555 6.917756 6.819917 4.796887 3.125491 33 H 6.775747 3.409855 5.107315 4.323524 2.135974 34 H 4.098272 4.781060 5.739818 0.978071 3.251805 35 H 2.846009 2.293207 6.231786 3.357435 4.113814 36 H 2.448568 7.257861 10.605637 6.040233 6.851755 37 H 4.423389 8.746216 11.359591 6.572933 7.304081 38 H 6.769986 10.821885 12.671938 7.978224 8.812970 39 H 7.122393 9.755059 9.734252 5.794428 7.482193 40 H 4.926394 7.377247 7.951640 3.621764 5.634871 41 H 6.560921 4.513692 2.589469 2.251435 3.783369 42 H 8.877831 4.504664 2.597955 5.994366 6.124574 43 H 7.374771 2.555550 4.510127 5.769683 5.442960 44 H 4.150146 2.316437 6.160208 3.362027 2.072097 45 H 3.497785 3.846366 6.772693 2.720749 2.044759 46 H 4.208339 4.651606 5.471128 2.631226 5.190666 47 H 3.463401 4.388657 6.572783 3.946045 5.962734 48 H 4.611365 3.467165 4.882061 3.366082 5.263363 6 7 8 9 10 6 N 0.000000 7 N 2.262530 0.000000 8 N 4.454071 6.447293 0.000000 9 N 9.196011 11.292552 7.632417 0.000000 10 C 1.321806 1.358188 5.751423 9.978510 0.000000 11 C 2.203507 1.322469 5.677418 11.358309 2.087325 12 C 2.435184 3.603381 3.376380 10.048742 3.474095 13 C 3.297542 4.423093 2.970213 10.011096 4.295757 14 C 4.612371 5.903861 2.477507 10.051149 5.733925 15 C 5.743685 6.946176 3.172167 10.364984 6.792913 16 C 4.719088 6.438213 1.305093 8.894034 5.992573 17 C 6.040730 8.045451 2.306743 7.760484 7.356343 18 C 5.254870 7.380162 1.378682 6.862390 6.562602 19 C 8.262886 10.416290 6.486569 1.163233 9.129829 20 C 5.645639 7.885137 2.462912 5.393063 6.872337 21 C 6.557344 8.808645 3.732598 4.832406 7.738711 22 C 7.282554 9.534313 4.877813 3.510333 8.357636 23 C 7.209053 9.425521 5.089817 2.592207 8.193985 24 C 6.387651 8.565691 4.252182 3.510752 7.376497 25 C 5.554725 7.758038 2.871322 4.833404 6.675725 26 C 4.021872 4.382136 4.426678 11.344467 4.658024 27 C 4.395474 4.503063 5.181383 11.507751 4.786204 28 C 5.480792 5.080044 6.530854 12.820554 5.632883 29 C 6.173453 5.529009 7.207704 13.914055 6.303400 30 C 5.914141 5.426472 6.690299 13.789356 6.206030 31 C 4.907332 4.871955 5.365828 12.571272 5.432507 32 H 2.101099 2.151202 6.372804 9.687175 1.081957 33 H 3.232379 2.149395 6.170323 12.300837 3.147191 34 H 3.264174 5.060687 1.905852 8.162608 4.412905 35 H 5.086856 6.130616 3.322047 10.947642 6.144319 36 H 6.911056 8.933571 3.350810 7.717422 8.210068 37 H 6.923972 9.125882 4.073453 5.635933 8.127557 38 H 8.112173 10.342749 5.835846 3.493376 9.154662 39 H 6.648093 8.717521 4.892043 3.494444 7.519131 40 H 5.145461 7.246178 2.525730 5.647255 6.244927 41 H 4.187295 4.578645 4.923115 10.697859 4.595241 42 H 7.121230 6.255732 8.280700 14.914956 7.128877 43 H 6.711168 6.091594 7.452551 14.704033 6.973069 44 H 3.263136 3.954688 4.085414 10.978178 4.118157 45 H 2.526172 4.187429 2.767146 9.223013 3.753284 46 H 5.648243 6.986840 2.990087 9.638230 6.684563 47 H 6.643104 7.932886 3.470548 10.546853 7.753262 48 H 6.086158 6.954870 4.179159 11.326879 6.993324 11 12 13 14 15 11 C 0.000000 12 C 2.523744 0.000000 13 C 3.393594 1.554135 0.000000 14 C 4.798829 2.543740 1.566113 0.000000 15 C 5.901563 3.918818 2.564222 1.534448 0.000000 16 C 5.454784 2.969490 2.522522 1.504347 2.481258 17 C 7.214675 4.789524 4.817570 3.915567 4.672492 18 C 6.681780 4.387728 4.269871 3.670719 4.346673 19 C 10.395835 8.971646 8.927438 8.919756 9.263400 20 C 7.401400 5.368906 5.282458 4.933469 5.478300 21 C 8.387368 6.411425 6.527789 6.146151 6.769123 22 C 9.269784 7.491539 7.594356 7.344462 7.885291 23 C 9.276920 7.683124 7.628514 7.543235 7.934313 24 C 8.395374 6.839805 6.597651 6.599021 6.872966 25 C 7.416795 5.641446 5.342543 5.237083 5.562501 26 C 3.319595 2.518480 1.524983 2.538048 2.997861 27 C 3.753870 3.588161 2.534649 3.622775 3.664225 28 C 4.417607 4.729932 3.809704 4.770062 4.655064 29 C 4.715360 5.090258 4.354585 5.125939 5.093156 30 C 4.371045 4.400247 3.851710 4.424445 4.633830 31 C 3.675034 3.114005 2.564683 3.127973 3.614724 32 H 3.132322 4.461057 5.220012 6.638093 7.643675 33 H 1.081055 2.858461 3.602688 4.874274 5.926142 34 H 4.417171 2.666510 1.923668 2.469593 3.064882 35 H 4.905212 2.735943 2.168909 1.093350 2.154179 36 H 8.131693 5.747444 5.876874 4.951733 5.671619 37 H 8.625568 6.564275 6.820061 6.312695 7.046833 38 H 10.104461 8.352087 8.555783 8.275098 8.863650 39 H 8.648885 7.297172 6.938899 7.074744 7.214807 40 H 6.872153 5.155867 4.627244 4.613799 4.791193 41 H 4.050033 3.829045 2.726364 3.862680 3.817549 42 H 5.548017 6.138573 5.438477 6.176484 6.056410 43 H 5.011688 5.081095 4.701126 5.099723 5.346186 44 H 2.716349 1.091084 2.189654 2.810732 4.222958 45 H 3.299263 1.091271 2.177359 2.733193 4.179272 46 H 6.092789 4.227572 2.788840 2.170519 1.092472 47 H 6.849829 4.710385 3.514992 2.171183 1.092973 48 H 5.883185 4.241128 2.831628 2.175051 1.092700 16 17 18 19 20 16 C 0.000000 17 C 2.432953 0.000000 18 C 2.229686 1.371907 0.000000 19 C 7.740251 6.610826 5.699161 0.000000 20 C 3.597315 2.535682 1.469418 4.229830 0.000000 21 C 4.722577 3.028535 2.502813 3.717673 1.403246 22 C 5.979205 4.406285 3.774350 2.452340 2.424899 23 C 6.327664 5.206736 4.270195 1.428974 2.800856 24 C 5.545552 4.944546 3.764670 2.452354 2.425350 25 C 4.162035 3.764068 2.486918 3.718281 1.402676 26 C 3.865264 6.247833 5.755855 10.289615 6.762575 27 C 4.871909 7.235850 6.549785 10.518380 7.364803 28 C 6.126685 8.529234 7.902799 11.852366 8.744537 29 C 6.579268 8.992573 8.553115 12.906187 9.546081 30 C 5.875511 8.224638 7.967842 12.730141 9.097154 31 C 4.534436 6.863019 6.616103 11.491087 7.769808 32 H 6.779103 7.959218 7.076864 8.932144 7.177085 33 H 5.731311 7.622556 7.225634 11.308207 8.093382 34 H 2.422274 4.171943 3.156834 7.099310 3.771058 35 H 2.119451 4.264750 4.333203 9.802684 5.702952 36 H 3.491673 1.080610 2.216043 6.607573 2.940729 37 H 4.828870 2.741509 2.729854 4.583037 2.163422 38 H 6.866276 5.069113 4.648026 2.675587 3.408037 39 H 6.187564 5.883479 4.634022 2.675947 3.408636 40 H 3.784702 4.035222 2.687882 4.592344 2.152658 41 H 4.887865 7.130370 6.268586 9.751471 6.896723 42 H 7.643334 10.059194 9.629348 13.923112 10.616086 43 H 6.521954 8.787835 8.671985 13.626645 9.876147 44 H 3.379273 5.139068 5.008339 9.884683 6.130240 45 H 2.556974 3.927503 3.540327 8.132237 4.485693 46 H 2.766994 4.795950 4.187478 8.573782 5.083881 47 H 2.690422 4.482120 4.395506 9.436247 5.582294 48 H 3.436368 5.706829 5.403161 10.241466 6.526149 21 22 23 24 25 21 C 0.000000 22 C 1.385199 0.000000 23 C 2.411740 1.402908 0.000000 24 C 2.790754 2.428579 1.401943 0.000000 25 C 2.415885 2.790387 2.411529 1.386172 0.000000 26 C 8.035810 9.076683 9.030449 7.921905 6.711887 27 C 8.697284 9.604361 9.358063 8.135905 7.052069 28 C 10.080528 10.987549 10.716401 9.472032 8.412851 29 C 10.846144 11.852845 11.707736 10.517652 9.377031 30 C 10.331943 11.438825 11.456747 10.361219 9.131333 31 C 8.978642 10.109554 10.189333 9.146517 7.884776 32 H 7.952747 8.404949 8.137761 7.374536 6.863809 33 H 9.105470 10.073005 10.138821 9.241362 8.182628 34 H 5.102080 5.997869 5.845594 4.729403 3.535090 35 H 6.804315 8.074262 8.403095 7.546295 6.171349 36 H 2.932270 4.252849 5.275653 5.288948 4.291886 37 H 1.085003 2.132898 3.389727 3.875530 3.404376 38 H 2.146973 1.084637 2.159833 3.411130 3.874999 39 H 3.875525 3.411389 2.159013 1.084778 2.148236 40 H 3.397882 3.874556 3.394838 2.142675 1.084194 41 H 8.246610 9.039053 8.661661 7.387734 6.405228 42 H 11.923195 12.918782 12.744579 11.533777 10.415161 43 H 11.064918 12.223997 12.324645 11.274647 10.012039 44 H 7.094363 8.253148 8.566724 7.790941 6.554649 45 H 5.425645 6.526207 6.825277 6.107263 4.917639 46 H 6.440700 7.428340 7.307533 6.150591 4.919965 47 H 6.779860 7.936725 8.092167 7.127390 5.814945 48 H 7.831966 8.935029 8.934984 7.822170 6.539939 26 27 28 29 30 26 C 0.000000 27 C 1.395995 0.000000 28 C 2.410264 1.386618 0.000000 29 C 2.829691 2.430645 1.386340 0.000000 30 C 2.446026 2.787194 2.382653 1.391396 0.000000 31 C 1.396790 2.380913 2.724006 2.396938 1.385704 32 H 5.625785 5.613901 6.432828 7.194197 7.204181 33 H 3.176461 3.712184 4.126085 4.112442 3.624266 34 H 3.195803 3.611720 4.996622 5.879361 5.635608 35 H 2.766462 4.044202 5.002291 5.060139 4.107045 36 H 7.302141 8.312181 9.600514 10.033458 9.220978 37 H 8.340110 9.143035 10.513679 11.165887 10.527184 38 H 10.054904 10.628263 12.013824 12.849862 12.389729 39 H 8.144100 8.173049 9.454412 10.592182 10.577762 40 H 5.893237 6.116749 7.454487 8.467311 8.313532 41 H 2.147828 1.082752 2.148034 3.405809 3.869850 42 H 3.913670 3.407396 2.149303 1.084165 2.164550 43 H 3.413262 3.871090 3.380486 2.164439 1.084424 44 H 2.746235 3.997745 4.938625 4.996593 4.060772 45 H 3.463068 4.490843 5.717336 6.142713 5.438316 46 H 3.324198 3.653363 4.731709 5.436166 5.219498 47 H 4.007232 4.726332 5.636807 5.956654 5.402047 48 H 2.666347 3.192218 3.926178 4.231819 3.842466 31 32 33 34 35 31 C 0.000000 32 H 6.469192 0.000000 33 H 3.117064 4.163293 0.000000 34 H 4.434857 5.043916 4.994075 0.000000 35 H 2.835648 7.123656 4.774172 3.473907 0.000000 36 H 7.861251 8.764236 8.543388 5.214744 5.207964 37 H 9.150120 8.407788 9.277335 5.630295 6.818013 38 H 11.044208 9.159880 10.910551 7.021273 8.942473 39 H 9.440762 7.428694 9.521018 5.018970 8.084111 40 H 7.126751 6.499550 7.600520 2.751928 5.630682 41 H 3.369681 5.278998 4.275393 3.172834 4.523996 42 H 3.390757 7.975041 4.879502 6.933526 6.066892 43 H 2.136530 7.992140 4.119407 6.556802 4.579406 44 H 2.813681 5.156475 2.672397 3.645130 2.555722 45 H 4.109675 4.603957 3.784530 2.558770 3.023281 46 H 4.246759 7.427779 6.272498 2.645085 3.063051 47 H 4.425831 8.602269 6.839964 3.872990 2.511942 48 H 3.061901 7.886885 5.750337 3.741002 2.475594 36 37 38 39 40 36 H 0.000000 37 H 2.312456 0.000000 38 H 4.712240 2.456429 0.000000 39 H 6.302832 4.960272 4.307098 0.000000 40 H 4.764058 4.301373 4.959179 2.472195 0.000000 41 H 8.207398 8.803081 10.084687 7.323283 5.425161 42 H 11.096204 12.248933 13.921185 11.566675 9.485083 43 H 9.735206 11.177220 13.143823 11.543179 9.235607 44 H 6.029963 7.106077 9.060199 8.306312 6.113825 45 H 4.832869 5.528101 7.344280 6.678631 4.607311 46 H 5.806847 6.876300 8.453252 6.377258 4.041353 47 H 5.372228 6.965379 8.865446 7.545994 5.158483 48 H 6.702988 8.111944 9.924047 8.087134 5.702570 41 42 43 44 45 41 H 0.000000 42 H 4.291479 0.000000 43 H 4.953829 2.522174 0.000000 44 H 4.483064 5.997043 4.539292 0.000000 45 H 4.566448 7.202091 6.090134 1.771744 0.000000 46 H 3.494495 6.390215 6.054009 4.766558 4.410909 47 H 4.896057 6.869621 5.980953 4.904216 4.824973 48 H 3.557426 5.127834 4.538210 4.413503 4.739223 46 47 48 46 H 0.000000 47 H 1.775202 0.000000 48 H 1.775025 1.770804 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293068 0.0722055 0.0655547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1622007122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000231 -0.000115 0.000183 Rot= 1.000000 0.000005 -0.000005 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2818 2697. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000007510 0.000000735 -0.000001006 2 9 -0.000003767 0.000002769 0.000001439 3 9 -0.000006019 0.000001894 0.000003771 4 8 -0.000008075 0.000000693 0.000009278 5 7 0.000005688 -0.000011060 0.000007198 6 7 -0.000004810 -0.000005253 -0.000004353 7 7 -0.000002677 -0.000003340 0.000002069 8 7 0.000011120 -0.000005338 0.000005763 9 7 0.000001559 -0.000002838 -0.000000370 10 6 0.000000527 0.000006935 -0.000002071 11 6 0.000004914 0.000007656 -0.000004585 12 6 0.000000193 0.000014111 0.000005748 13 6 0.000002155 -0.000015325 0.000006717 14 6 0.000008611 0.000008040 0.000000698 15 6 -0.000006830 -0.000000902 -0.000001579 16 6 -0.000021142 0.000001054 0.000000401 17 6 0.000000569 -0.000002282 0.000005830 18 6 -0.000001513 0.000003500 -0.000007777 19 6 -0.000005638 0.000000201 -0.000002852 20 6 -0.000000339 0.000000320 -0.000003922 21 6 0.000001319 -0.000003549 0.000006449 22 6 -0.000008333 0.000003279 0.000000342 23 6 0.000007930 -0.000004534 -0.000002998 24 6 -0.000001207 -0.000000996 -0.000000471 25 6 0.000000965 0.000000159 -0.000001902 26 6 0.000002844 0.000002948 -0.000005554 27 6 -0.000002771 -0.000000927 0.000002286 28 6 0.000007402 -0.000000622 -0.000010376 29 6 -0.000001005 0.000000760 0.000003093 30 6 -0.000001894 0.000001233 0.000004003 31 6 0.000003854 -0.000001115 -0.000007003 32 1 0.000000201 -0.000002474 0.000000750 33 1 0.000003008 -0.000000863 -0.000000062 34 1 0.000002908 0.000005069 -0.000010885 35 1 0.000001276 0.000001420 0.000000328 36 1 -0.000002747 0.000001709 -0.000000925 37 1 0.000000705 -0.000001042 0.000000220 38 1 -0.000000301 -0.000001140 -0.000000039 39 1 0.000000160 -0.000001398 -0.000002141 40 1 0.000000784 -0.000001410 0.000000317 41 1 -0.000001059 0.000000510 0.000001451 42 1 0.000000227 0.000001117 -0.000000087 43 1 0.000000231 0.000001514 0.000000579 44 1 0.000001453 -0.000001287 0.000003718 45 1 0.000000092 -0.000001532 -0.000000993 46 1 0.000001077 0.000000328 0.000000736 47 1 0.000001108 0.000001731 0.000000029 48 1 -0.000000265 -0.000000457 -0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021142 RMS 0.000004605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012284 RMS 0.000002242 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.08D-08 DEPred=-8.79D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.55D-03 DXMaxT set to 7.64D-02 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00192 0.00263 0.00311 0.00381 0.00670 Eigenvalues --- 0.00831 0.00950 0.01310 0.01580 0.01623 Eigenvalues --- 0.01793 0.01874 0.02042 0.02067 0.02085 Eigenvalues --- 0.02128 0.02138 0.02170 0.02173 0.02175 Eigenvalues --- 0.02184 0.02201 0.02206 0.02209 0.02228 Eigenvalues --- 0.02236 0.02253 0.02259 0.02271 0.02427 Eigenvalues --- 0.02464 0.02487 0.02810 0.03063 0.04485 Eigenvalues --- 0.04611 0.04912 0.05180 0.05447 0.05540 Eigenvalues --- 0.05619 0.05931 0.06257 0.06533 0.06952 Eigenvalues --- 0.07325 0.08404 0.08522 0.09648 0.12727 Eigenvalues --- 0.15284 0.15677 0.15739 0.15944 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16014 Eigenvalues --- 0.16024 0.16063 0.16161 0.16829 0.18359 Eigenvalues --- 0.19119 0.19572 0.20586 0.22028 0.22338 Eigenvalues --- 0.22613 0.22889 0.23132 0.23481 0.23717 Eigenvalues --- 0.24008 0.24595 0.24863 0.24974 0.24996 Eigenvalues --- 0.25034 0.25109 0.25705 0.25814 0.27057 Eigenvalues --- 0.27801 0.28992 0.29271 0.29607 0.30785 Eigenvalues --- 0.31738 0.33216 0.34103 0.34469 0.34534 Eigenvalues --- 0.34577 0.34697 0.34801 0.35120 0.35324 Eigenvalues --- 0.35415 0.35447 0.35471 0.35486 0.35503 Eigenvalues --- 0.35672 0.35871 0.35933 0.36045 0.36407 Eigenvalues --- 0.39640 0.40116 0.41057 0.41633 0.42354 Eigenvalues --- 0.43022 0.43606 0.45374 0.46487 0.46568 Eigenvalues --- 0.46761 0.46902 0.47101 0.47542 0.47629 Eigenvalues --- 0.47758 0.48003 0.50163 0.51228 0.52155 Eigenvalues --- 0.53385 0.54090 0.56210 0.57105 0.59903 Eigenvalues --- 0.64434 0.67116 1.26147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.65059610D-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: 1.45671 -0.21761 -0.23910 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031378 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28277 -0.00001 -0.00000 -0.00002 -0.00003 3.28275 R2 3.24011 -0.00000 -0.00001 0.00000 -0.00001 3.24010 R3 2.55936 0.00000 -0.00001 0.00001 0.00000 2.55937 R4 2.54158 -0.00001 0.00000 -0.00001 -0.00001 2.54157 R5 2.65353 -0.00001 0.00001 -0.00002 -0.00001 2.65352 R6 1.84829 -0.00001 0.00002 -0.00002 -0.00000 1.84829 R7 2.55213 -0.00001 0.00001 -0.00001 -0.00001 2.55212 R8 2.54286 0.00001 -0.00000 0.00001 0.00001 2.54287 R9 2.73330 -0.00000 -0.00000 -0.00001 -0.00001 2.73329 R10 2.49785 0.00000 -0.00000 0.00001 0.00000 2.49786 R11 2.56660 -0.00000 0.00000 -0.00001 -0.00000 2.56660 R12 2.49910 -0.00000 0.00000 -0.00001 -0.00001 2.49910 R13 2.46627 0.00001 -0.00000 0.00002 0.00001 2.46628 R14 2.60533 -0.00000 0.00001 -0.00001 -0.00000 2.60533 R15 2.19819 0.00000 -0.00000 0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93689 0.00001 -0.00001 0.00003 0.00001 2.93690 R19 2.06185 -0.00000 0.00000 -0.00001 -0.00000 2.06185 R20 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95952 -0.00000 0.00001 -0.00002 -0.00001 2.95952 R22 2.88180 0.00001 -0.00001 0.00003 0.00003 2.88183 R23 2.89969 0.00000 -0.00001 0.00001 0.00001 2.89969 R24 2.84280 0.00000 0.00000 0.00001 0.00001 2.84281 R25 2.06613 -0.00000 0.00001 -0.00000 0.00000 2.06613 R26 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06448 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06490 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00001 2.59253 R30 2.04206 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 -0.00000 0.00000 -0.00000 2.77680 R32 2.70037 -0.00000 0.00000 -0.00001 -0.00001 2.70036 R33 2.65175 0.00001 0.00000 0.00001 0.00001 2.65176 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61765 -0.00000 -0.00000 -0.00001 -0.00001 2.61764 R36 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R37 2.65111 0.00001 -0.00000 0.00001 0.00001 2.65112 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64929 0.00000 -0.00000 -0.00000 -0.00000 2.64929 R40 2.61948 -0.00000 -0.00000 0.00000 -0.00000 2.61948 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R43 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00001 0.00001 2.63956 R45 2.62033 0.00000 0.00000 0.00001 0.00001 2.62034 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 -0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 -0.00000 0.00000 2.62936 R49 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R50 2.61860 -0.00000 -0.00000 -0.00001 -0.00001 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56436 0.00000 0.00000 0.00001 0.00001 1.56437 A2 1.85574 0.00000 -0.00003 0.00003 -0.00000 1.85574 A3 1.91334 0.00000 -0.00000 0.00000 0.00000 1.91334 A4 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A5 2.25704 0.00000 0.00000 -0.00000 -0.00000 2.25704 A6 1.78787 -0.00000 -0.00000 0.00000 -0.00000 1.78787 A7 1.78492 0.00000 -0.00000 0.00000 0.00000 1.78492 A8 1.96059 -0.00000 0.00001 -0.00001 -0.00000 1.96059 A9 2.01013 0.00000 0.00000 -0.00000 0.00000 2.01014 A10 2.12153 -0.00000 0.00000 -0.00001 -0.00001 2.12152 A11 2.15150 0.00000 -0.00000 0.00001 0.00001 2.15150 A12 1.92851 -0.00000 0.00000 -0.00001 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00001 2.14612 A14 2.20849 -0.00000 -0.00000 0.00000 -0.00000 2.20849 A15 1.96969 -0.00000 -0.00001 -0.00001 -0.00001 1.96968 A16 1.89687 0.00000 0.00002 0.00001 0.00002 1.89690 A17 1.85927 0.00000 -0.00001 0.00001 -0.00000 1.85927 A18 1.92893 0.00000 0.00000 0.00001 0.00001 1.92895 A19 1.91189 -0.00000 0.00000 -0.00002 -0.00001 1.91188 A20 1.89463 -0.00000 -0.00001 -0.00001 -0.00001 1.89461 A21 1.91727 -0.00000 0.00001 -0.00002 -0.00001 1.91726 A22 1.92575 0.00000 0.00001 0.00001 0.00001 1.92577 A23 1.87238 -0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 -0.00000 0.00001 0.00000 1.90627 A25 1.91552 0.00000 -0.00001 0.00001 0.00000 1.91552 A26 1.92649 -0.00000 -0.00000 -0.00000 -0.00000 1.92649 A27 1.94750 0.00000 -0.00000 0.00001 0.00000 1.94750 A28 1.92795 0.00000 -0.00000 0.00002 0.00002 1.92797 A29 1.88427 -0.00000 -0.00001 -0.00001 -0.00002 1.88425 A30 1.91067 -0.00000 0.00001 -0.00002 -0.00001 1.91065 A31 1.90182 0.00000 0.00001 0.00000 0.00001 1.90183 A32 1.89042 0.00000 -0.00000 0.00000 -0.00000 1.89042 A33 1.92509 -0.00000 -0.00001 -0.00001 -0.00002 1.92506 A34 1.92548 0.00000 0.00001 0.00000 0.00001 1.92550 A35 1.93112 0.00000 -0.00000 0.00002 0.00002 1.93114 A36 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89619 -0.00000 -0.00000 -0.00001 -0.00001 1.89618 A38 1.88894 -0.00000 -0.00000 0.00000 0.00000 1.88894 A39 1.98198 0.00000 -0.00001 0.00001 -0.00000 1.98198 A40 2.14405 0.00000 0.00001 0.00002 0.00002 2.14408 A41 2.15685 -0.00000 0.00000 -0.00002 -0.00002 2.15682 A42 1.92821 -0.00000 0.00001 -0.00001 0.00000 1.92821 A43 2.10538 -0.00000 -0.00002 -0.00001 -0.00003 2.10534 A44 2.24934 0.00000 0.00001 0.00002 0.00003 2.24937 A45 1.98954 0.00000 -0.00002 0.00001 -0.00001 1.98954 A46 2.08874 -0.00000 -0.00000 -0.00000 -0.00000 2.08873 A47 2.20481 -0.00000 0.00002 -0.00001 0.00001 2.20482 A48 2.11519 -0.00000 -0.00000 -0.00000 -0.00000 2.11519 A49 2.09354 0.00000 0.00002 0.00000 0.00002 2.09356 A50 2.07445 -0.00000 -0.00001 0.00000 -0.00001 2.07443 A51 2.10886 0.00000 0.00001 0.00000 0.00001 2.10887 A52 2.09878 0.00000 0.00001 -0.00000 0.00001 2.09879 A53 2.07541 -0.00000 -0.00002 0.00000 -0.00002 2.07539 A54 2.09032 -0.00000 0.00000 -0.00000 0.00000 2.09032 A55 2.09895 0.00000 -0.00000 0.00000 -0.00000 2.09895 A56 2.09388 0.00000 -0.00000 -0.00000 -0.00000 2.09388 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09534 0.00000 0.00001 0.00000 0.00001 2.09535 A59 2.09369 0.00000 -0.00001 0.00000 -0.00001 2.09368 A60 2.09001 -0.00000 0.00000 0.00000 0.00001 2.09002 A61 2.09377 0.00000 -0.00000 0.00000 0.00000 2.09377 A62 2.09940 -0.00000 -0.00000 -0.00000 -0.00001 2.09939 A63 2.10901 -0.00000 0.00001 -0.00000 0.00000 2.10901 A64 2.08311 0.00000 0.00001 0.00001 0.00002 2.08313 A65 2.09103 -0.00000 -0.00002 -0.00000 -0.00002 2.09101 A66 2.10015 -0.00000 -0.00000 -0.00001 -0.00001 2.10014 A67 2.14138 0.00000 -0.00001 0.00002 0.00001 2.14139 A68 2.04159 -0.00000 0.00001 -0.00001 -0.00000 2.04159 A69 2.09504 0.00000 -0.00001 0.00001 0.00000 2.09504 A70 2.08696 -0.00000 -0.00000 -0.00001 -0.00002 2.08694 A71 2.10119 0.00000 0.00001 0.00001 0.00001 2.10120 A72 2.06952 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07636 0.00000 -0.00000 0.00001 0.00000 2.07636 A74 2.13731 -0.00000 0.00000 -0.00001 -0.00001 2.13730 A75 2.06182 0.00000 0.00000 0.00000 0.00001 2.06183 A76 2.10176 -0.00000 -0.00000 -0.00000 -0.00001 2.10175 A77 2.11960 -0.00000 -0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 -0.00000 -0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 -0.00000 0.00001 0.00000 2.08302 A82 2.05233 -0.00000 0.00001 -0.00001 -0.00000 2.05233 A83 2.14784 0.00000 -0.00001 0.00001 -0.00000 2.14784 A84 3.14148 0.00000 0.00000 0.00001 0.00002 3.14150 A85 3.14190 -0.00000 0.00004 -0.00005 -0.00001 3.14189 D1 0.00109 -0.00000 0.00001 -0.00001 -0.00000 0.00109 D2 3.11675 -0.00000 0.00001 -0.00003 -0.00002 3.11673 D3 0.00662 0.00000 -0.00001 0.00000 -0.00001 0.00661 D4 -3.11251 0.00000 -0.00003 0.00000 -0.00002 -3.11254 D5 1.28337 -0.00000 -0.00007 0.00003 -0.00004 1.28334 D6 -0.81924 -0.00000 -0.00007 0.00003 -0.00004 -0.81928 D7 -2.91855 0.00000 -0.00007 0.00003 -0.00004 -2.91860 D8 0.00140 0.00000 0.00001 0.00007 0.00008 0.00147 D9 3.11650 0.00000 -0.00006 0.00014 0.00008 3.11658 D10 -0.00216 -0.00000 0.00002 -0.00009 -0.00007 -0.00223 D11 -3.13202 -0.00000 -0.00001 -0.00004 -0.00005 -3.13207 D12 -3.11442 -0.00000 0.00010 -0.00017 -0.00008 -3.11449 D13 0.03891 -0.00000 0.00007 -0.00012 -0.00006 0.03885 D14 -1.55318 0.00000 -0.00012 0.00001 -0.00011 -1.55329 D15 2.58392 -0.00000 -0.00013 -0.00001 -0.00013 2.58378 D16 0.54554 -0.00000 -0.00012 -0.00001 -0.00013 0.54541 D17 1.55616 0.00000 -0.00020 0.00010 -0.00010 1.55606 D18 -0.58993 -0.00000 -0.00021 0.00008 -0.00013 -0.59006 D19 -2.62830 -0.00000 -0.00020 0.00008 -0.00012 -2.62842 D20 -0.00023 -0.00000 -0.00003 -0.00002 -0.00006 -0.00029 D21 3.13368 -0.00000 0.00001 -0.00003 -0.00002 3.13366 D22 -0.00101 0.00000 0.00005 -0.00003 0.00002 -0.00099 D23 -3.13477 -0.00000 0.00001 -0.00003 -0.00002 -3.13480 D24 0.00186 0.00000 -0.00004 0.00007 0.00003 0.00189 D25 3.13120 0.00000 -0.00001 0.00002 0.00001 3.13121 D26 -0.00854 0.00000 0.00000 0.00001 0.00002 -0.00852 D27 -3.12398 0.00000 0.00000 0.00003 0.00004 -3.12394 D28 0.01396 -0.00000 -0.00001 -0.00001 -0.00003 0.01393 D29 -3.14150 -0.00000 0.00002 -0.00002 0.00001 -3.14149 D30 0.93074 -0.00000 -0.00007 -0.00000 -0.00008 0.93067 D31 3.04511 0.00000 -0.00006 -0.00000 -0.00007 3.04505 D32 -1.12389 -0.00000 -0.00007 0.00000 -0.00007 -1.12396 D33 3.05887 -0.00000 -0.00005 0.00001 -0.00004 3.05882 D34 -1.10995 0.00000 -0.00005 0.00001 -0.00003 -1.10998 D35 1.00424 0.00000 -0.00006 0.00002 -0.00004 1.00420 D36 -1.13754 -0.00000 -0.00006 -0.00000 -0.00006 -1.13760 D37 0.97683 0.00000 -0.00005 0.00000 -0.00005 0.97678 D38 3.09101 -0.00000 -0.00006 0.00001 -0.00005 3.09096 D39 -1.05847 0.00000 -0.00001 -0.00001 -0.00001 -1.05848 D40 1.07125 -0.00000 -0.00000 -0.00002 -0.00002 1.07123 D41 3.13532 0.00000 -0.00001 -0.00001 -0.00002 3.13530 D42 3.11551 0.00000 -0.00002 0.00001 -0.00001 3.11550 D43 -1.03796 -0.00000 -0.00001 -0.00000 -0.00001 -1.03797 D44 1.02612 0.00000 -0.00002 0.00000 -0.00002 1.02610 D45 1.00802 -0.00000 -0.00000 -0.00001 -0.00001 1.00800 D46 3.13773 -0.00000 0.00000 -0.00002 -0.00001 3.13772 D47 -1.08138 -0.00000 -0.00001 -0.00001 -0.00002 -1.08140 D48 -0.01066 0.00000 -0.00004 0.00001 -0.00003 -0.01069 D49 -3.13937 -0.00000 -0.00002 -0.00003 -0.00004 -3.13941 D50 2.07173 -0.00000 -0.00003 -0.00001 -0.00004 2.07169 D51 -1.05699 -0.00000 -0.00001 -0.00004 -0.00005 -1.05704 D52 -2.10950 -0.00000 -0.00004 0.00000 -0.00004 -2.10954 D53 1.04497 -0.00000 -0.00002 -0.00003 -0.00005 1.04492 D54 1.00854 0.00000 -0.00004 -0.00001 -0.00005 1.00849 D55 3.10338 0.00000 -0.00003 -0.00002 -0.00006 3.10333 D56 -1.09002 0.00000 -0.00003 -0.00001 -0.00004 -1.09006 D57 -1.13110 -0.00000 -0.00004 -0.00002 -0.00006 -1.13117 D58 0.96374 -0.00000 -0.00004 -0.00004 -0.00007 0.96367 D59 3.05352 -0.00000 -0.00003 -0.00002 -0.00005 3.05347 D60 3.08754 0.00000 -0.00005 -0.00001 -0.00006 3.08748 D61 -1.10080 -0.00000 -0.00004 -0.00002 -0.00007 -1.10087 D62 0.98898 0.00000 -0.00004 -0.00001 -0.00005 0.98893 D63 2.36286 0.00000 0.00006 0.00000 0.00006 2.36292 D64 -0.80726 0.00000 0.00005 -0.00002 0.00004 -0.80723 D65 -1.76908 0.00000 0.00006 0.00001 0.00007 -1.76901 D66 1.34398 0.00000 0.00005 -0.00001 0.00004 1.34403 D67 0.30255 -0.00000 0.00007 -0.00000 0.00007 0.30262 D68 -2.86758 -0.00000 0.00007 -0.00002 0.00005 -2.86753 D69 -0.01287 -0.00000 0.00002 0.00001 0.00003 -0.01284 D70 -3.13951 -0.00000 -0.00002 0.00001 -0.00001 -3.13952 D71 3.10390 0.00000 0.00003 0.00000 0.00004 3.10394 D72 -0.02274 0.00000 -0.00001 0.00001 0.00000 -0.02274 D73 2.86867 0.00000 0.00042 0.00005 0.00047 2.86914 D74 -0.27395 0.00000 0.00042 0.00004 0.00047 -0.27348 D75 -0.28864 0.00000 0.00046 0.00004 0.00051 -0.28813 D76 2.85192 0.00000 0.00047 0.00004 0.00051 2.85243 D77 3.13066 -0.00000 0.00003 -0.00001 0.00003 3.13069 D78 -0.02947 0.00000 0.00005 -0.00001 0.00004 -0.02942 D79 -0.00991 -0.00000 0.00003 -0.00000 0.00003 -0.00988 D80 3.11315 0.00000 0.00005 -0.00000 0.00005 3.11319 D81 -3.13381 0.00000 -0.00003 0.00001 -0.00002 -3.13383 D82 -0.00104 0.00000 -0.00004 0.00001 -0.00003 -0.00107 D83 0.00677 -0.00000 -0.00003 0.00000 -0.00002 0.00675 D84 3.13955 -0.00000 -0.00004 0.00001 -0.00003 3.13951 D85 0.00631 -0.00000 -0.00001 0.00000 -0.00001 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11699 -0.00000 -0.00003 -0.00000 -0.00003 -3.11702 D88 0.01521 -0.00000 -0.00002 0.00000 -0.00001 0.01519 D89 3.13860 0.00000 -0.00001 0.00001 0.00000 3.13860 D90 0.00052 0.00000 -0.00001 0.00001 -0.00001 0.00052 D91 0.00638 0.00000 -0.00002 0.00001 -0.00001 0.00637 D92 -3.13170 -0.00000 -0.00002 0.00000 -0.00002 -3.13172 D93 3.14150 -0.00000 0.00001 -0.00001 0.00000 3.14150 D94 0.00374 -0.00000 0.00001 -0.00001 -0.00000 0.00373 D95 -0.00361 -0.00000 0.00002 -0.00001 0.00001 -0.00360 D96 -3.14137 -0.00000 0.00001 -0.00000 0.00001 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00001 -0.00010 D98 -3.13284 0.00000 0.00001 -0.00000 0.00001 -3.13282 D99 3.13765 0.00000 0.00001 -0.00000 0.00001 3.13766 D100 0.00491 0.00000 0.00002 -0.00000 0.00002 0.00493 D101 -3.12908 -0.00000 0.00001 -0.00001 0.00000 -3.12908 D102 0.01335 -0.00000 0.00002 -0.00003 -0.00001 0.01334 D103 0.00035 0.00000 -0.00000 0.00002 0.00001 0.00036 D104 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D105 -0.00966 0.00000 -0.00003 0.00002 -0.00001 -0.00967 D106 3.12962 0.00000 -0.00002 0.00001 -0.00001 3.12961 D107 -3.13878 -0.00000 -0.00001 -0.00001 -0.00002 -3.13880 D108 0.00050 -0.00000 0.00000 -0.00002 -0.00002 0.00048 D109 3.14070 -0.00000 0.00001 -0.00001 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 0.00000 -0.00096 D111 -0.00174 0.00000 0.00000 0.00001 0.00001 -0.00173 D112 3.13978 0.00000 0.00000 0.00002 0.00002 3.13979 D113 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D114 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D115 0.00070 -0.00000 0.00000 -0.00001 -0.00001 0.00069 D116 -3.14088 -0.00000 0.00000 -0.00001 -0.00001 -3.14089 D117 0.00014 0.00000 -0.00000 0.00001 0.00000 0.00015 D118 -3.14082 0.00000 0.00001 0.00000 0.00001 -3.14081 D119 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00001 -0.00000 0.00001 3.13858 D122 -0.00075 0.00000 -0.00000 0.00001 0.00001 -0.00074 D123 -0.00364 0.00000 0.00001 -0.00000 0.00001 -0.00363 D124 3.14023 0.00000 -0.00001 0.00001 0.00001 3.14023 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001925 0.000006 NO RMS Displacement 0.000314 0.000004 NO Predicted change in Energy=-4.417993D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965614 7.979550 6.699607 2 9 0 -1.992338 10.817541 2.789982 3 9 0 2.392356 9.343927 -0.040582 4 8 0 1.083677 8.427894 4.481533 5 7 0 1.110706 11.215149 5.090359 6 7 0 2.126760 10.941582 5.936949 7 7 0 2.679411 12.653370 4.564577 8 7 0 -0.489532 7.380049 6.492374 9 7 0 3.766582 4.199630 11.971814 10 6 0 3.039906 11.828862 5.581876 11 6 0 1.457692 12.233349 4.281914 12 6 0 -0.109577 10.439018 5.114572 13 6 0 -0.053092 9.196266 4.183049 14 6 0 -1.352686 8.344814 4.379980 15 6 0 -1.370325 7.119813 3.456073 16 6 0 -1.475585 7.895835 5.810498 17 6 0 -2.183754 7.277523 8.054474 18 6 0 -0.864172 7.030188 7.772220 19 6 0 2.981260 4.681575 11.261808 20 6 0 0.123505 6.433313 8.681848 21 6 0 -0.110619 6.362556 10.063620 22 6 0 0.820049 5.786697 10.912740 23 6 0 2.016302 5.273338 10.389666 24 6 0 2.265793 5.345214 9.011976 25 6 0 1.325293 5.920481 8.171740 26 6 0 0.072394 9.645737 2.731207 27 6 0 1.188935 9.284137 1.975311 28 6 0 1.303915 9.708591 0.660267 29 6 0 0.340421 10.492460 0.044506 30 6 0 -0.778128 10.860279 0.785816 31 6 0 -0.891015 10.436085 2.100152 32 1 0 3.998127 11.885943 6.081060 33 1 0 0.798291 12.634378 3.524917 34 1 0 0.897211 7.979363 5.330458 35 1 0 -2.210830 8.980017 4.144352 36 1 0 -2.733942 7.069850 8.961052 37 1 0 -1.020679 6.775907 10.485709 38 1 0 0.630882 5.739458 11.979709 39 1 0 3.190658 4.948105 8.607406 40 1 0 1.513686 5.969194 7.105153 41 1 0 1.961262 8.671058 2.422518 42 1 0 0.463719 10.805257 -0.986208 43 1 0 -1.564393 11.471682 0.356922 44 1 0 -0.941888 11.087588 4.836950 45 1 0 -0.251112 10.115194 6.147036 46 1 0 -0.490925 6.496991 3.635653 47 1 0 -2.265973 6.520284 3.637635 48 1 0 -1.371972 7.427917 2.407711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928146 0.000000 3 F 8.717770 5.423022 0.000000 4 O 4.638709 4.246602 4.795965 0.000000 5 N 5.447492 3.883131 5.609870 2.853101 0.000000 6 N 5.940333 5.185148 6.193053 3.086241 1.350526 7 N 7.633431 5.323974 5.678230 4.517511 2.192205 8 N 2.556038 5.270910 7.405512 2.759792 4.385705 9 N 9.349141 12.699132 13.139633 9.010023 10.179667 10 C 7.220304 5.843023 6.181121 4.074821 2.083277 11 C 6.595884 4.016601 5.282644 3.828997 1.345627 12 C 4.088798 3.015260 5.833910 2.422646 1.446394 13 C 4.036861 2.886147 4.882732 1.404184 2.500705 14 C 2.848793 3.008593 5.879195 2.439894 3.848606 15 C 3.715455 3.808382 5.597414 2.963911 5.059464 16 C 1.737156 4.234020 7.161918 2.932415 4.269116 17 C 1.714588 6.346908 9.525793 4.976481 5.928266 18 C 2.543196 6.359206 8.774864 4.071403 5.348498 19 C 8.188750 11.582686 12.240440 7.975454 9.180052 20 C 3.982811 7.642796 9.471016 4.747939 6.061296 21 C 4.699176 8.734619 10.828128 6.070557 7.054971 22 C 6.073742 9.959825 11.623308 6.957431 7.965720 23 C 6.764585 10.225585 11.202731 6.762178 8.012982 24 C 6.297175 9.316183 9.897199 5.605821 7.153283 25 C 4.981849 7.996949 8.961073 4.468011 6.129802 26 C 5.268194 2.374805 3.627137 2.359974 3.017738 27 C 6.425045 3.624295 2.348536 2.650544 3.665849 28 C 7.595531 4.078081 1.344943 4.036182 4.683243 29 C 7.844422 3.617331 2.353041 4.949957 5.155216 30 C 6.932288 2.343675 3.610294 4.800119 4.714097 31 C 5.611908 1.354359 4.068915 3.688253 3.681734 32 H 8.008508 6.917973 6.820179 4.796937 3.125484 33 H 6.775918 3.410078 5.106945 4.323316 2.135983 34 H 4.098291 4.781084 5.739822 0.978071 3.251698 35 H 2.846044 2.293153 6.231807 3.357426 4.113799 36 H 2.448542 7.257911 10.605648 6.040247 6.851795 37 H 4.423358 8.746607 11.359856 6.573241 7.304757 38 H 6.769954 10.822167 12.672111 7.978431 8.813432 39 H 7.122432 9.754801 9.733870 5.794059 7.481421 40 H 4.926472 7.376949 7.951252 3.621256 5.633989 41 H 6.560929 4.513688 2.589489 2.251406 3.783282 42 H 8.877877 4.504662 2.597948 5.994364 6.124644 43 H 7.374826 2.555546 4.510123 5.769691 5.443104 44 H 4.150284 2.316560 6.160183 3.362024 2.072108 45 H 3.497833 3.846423 6.772694 2.720761 2.044753 46 H 4.208311 4.651511 5.471112 2.631212 5.190608 47 H 3.463326 4.388600 6.572843 3.946049 5.962728 48 H 4.611330 3.467064 4.882151 3.366142 5.263403 6 7 8 9 10 6 N 0.000000 7 N 2.262531 0.000000 8 N 4.453987 6.447211 0.000000 9 N 9.195789 11.292247 7.632420 0.000000 10 C 1.321808 1.358186 5.751337 9.978204 0.000000 11 C 2.203509 1.322465 5.677353 11.358089 2.087322 12 C 2.435175 3.603374 3.376388 10.048698 3.474087 13 C 3.297582 4.423088 2.970204 10.011052 4.295802 14 C 4.612364 5.903859 2.477502 10.051140 5.733935 15 C 5.743715 6.946179 3.172166 10.364995 6.792960 16 C 4.719052 6.438203 1.305101 8.894046 5.992547 17 C 6.040676 8.045464 2.306741 7.760508 7.356293 18 C 5.254798 7.380118 1.378682 6.862400 6.562523 19 C 8.262687 10.416024 6.486576 1.163233 9.129555 20 C 5.645528 7.885029 2.462908 5.393073 6.872202 21 C 6.557649 8.808978 3.732648 4.832405 7.739013 22 C 7.282777 9.534548 4.877849 3.510339 8.357848 23 C 7.208876 9.425299 5.089825 2.592204 8.193748 24 C 6.387055 8.565022 4.252149 3.510750 7.375807 25 C 5.554106 7.757387 2.871271 4.833404 6.675047 26 C 4.021991 4.382196 4.426679 11.344423 4.658162 27 C 4.395590 4.503060 5.181377 11.507674 4.786338 28 C 5.480941 5.080094 6.530853 12.820471 5.633068 29 C 6.173621 5.529146 7.207699 13.913985 6.303623 30 C 5.914317 5.426674 6.690298 13.789314 6.206265 31 C 4.907494 4.872134 5.365832 12.571249 5.432713 32 H 2.101095 2.151203 6.372703 9.686796 1.081957 33 H 3.232381 2.149388 6.170273 12.300643 3.147186 34 H 3.264102 5.060549 1.905855 8.162554 4.412821 35 H 5.086829 6.130625 3.322044 10.947636 6.144316 36 H 6.911001 8.933593 3.350816 7.717491 8.210015 37 H 6.924626 9.126612 4.073552 5.635919 8.128239 38 H 8.112626 10.343251 5.835899 3.493387 9.155135 39 H 6.647179 8.716476 4.891984 3.494445 7.518069 40 H 5.144434 7.245112 2.525647 5.647238 6.243831 41 H 4.187349 4.578533 4.923092 10.697753 4.595296 42 H 7.121403 6.255879 8.280696 14.914877 7.129112 43 H 6.711357 6.091849 7.452554 14.704005 6.973327 44 H 3.263114 3.954703 4.085450 10.978158 4.118141 45 H 2.526129 4.187419 2.767151 9.223005 3.753246 46 H 5.648241 6.986769 2.990091 9.638248 6.684564 47 H 6.643104 7.932893 3.470515 10.546834 7.753285 48 H 6.086254 6.954936 4.179170 11.326900 6.993447 11 12 13 14 15 11 C 0.000000 12 C 2.523742 0.000000 13 C 3.393540 1.554142 0.000000 14 C 4.798807 2.543745 1.566110 0.000000 15 C 5.901520 3.918829 2.564226 1.534451 0.000000 16 C 5.454788 2.969524 2.522539 1.504350 2.481251 17 C 7.214745 4.789601 4.817596 3.915570 4.672454 18 C 6.681780 4.387782 4.269883 3.670720 4.346648 19 C 10.395647 8.971618 8.927406 8.919752 9.263411 20 C 7.401344 5.368934 5.282451 4.933461 5.478278 21 C 8.387725 6.411756 6.527966 6.146205 6.769045 22 C 9.270047 7.491798 7.594490 7.344501 7.885227 23 C 9.276769 7.683113 7.628490 7.543234 7.934319 24 C 8.394816 6.839516 6.597453 6.598969 6.873035 25 C 7.416237 5.641126 5.342319 5.237022 5.562577 26 C 3.319560 2.518499 1.524997 2.538052 2.997860 27 C 3.753731 3.588153 2.534652 3.622789 3.664255 28 C 4.417508 4.729939 3.809716 4.770082 4.655090 29 C 4.715360 5.090278 4.354596 5.125947 5.093152 30 C 4.371145 4.400290 3.851727 4.424443 4.633795 31 C 3.675142 3.114062 2.564707 3.127966 3.614681 32 H 3.132320 4.461045 5.220075 6.638107 7.643744 33 H 1.081054 2.858467 3.602582 4.874238 5.926049 34 H 4.417010 2.666482 1.923662 2.469615 3.064941 35 H 4.905216 2.735923 2.168892 1.093350 2.154190 36 H 8.131780 5.747520 5.876897 4.951729 5.671572 37 H 8.626301 6.564876 6.820402 6.312814 7.046722 38 H 10.104964 8.352500 8.556008 8.275162 8.863553 39 H 8.647996 7.296681 6.938568 7.074654 7.214922 40 H 6.871204 5.155261 4.626822 4.613700 4.791369 41 H 4.049797 3.828997 2.726341 3.862687 3.817600 42 H 5.548021 6.138593 5.438489 6.176494 6.056408 43 H 5.011855 5.081154 4.701148 5.099718 5.346136 44 H 2.716398 1.091082 2.189668 2.810763 4.222987 45 H 3.299283 1.091272 2.177357 2.733167 4.179261 46 H 6.092665 4.227553 2.788804 2.170507 1.092474 47 H 6.849809 4.710400 3.514997 2.171193 1.092971 48 H 5.883180 4.241163 2.831665 2.175067 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432949 0.000000 18 C 2.229691 1.371910 0.000000 19 C 7.740266 6.610848 5.699171 0.000000 20 C 3.597319 2.535692 1.469417 4.229840 0.000000 21 C 4.722618 3.028485 2.502816 3.717669 1.403251 22 C 5.979236 4.406255 3.774352 2.452341 2.424905 23 C 6.327681 5.206761 4.270208 1.428971 2.800869 24 C 5.545542 4.944604 3.764680 2.452356 2.425355 25 C 4.162019 3.764137 2.486930 3.718284 1.402677 26 C 3.865286 6.247865 5.755873 10.289586 6.762574 27 C 4.871931 7.235866 6.549786 10.518320 7.364780 28 C 6.126711 8.529257 7.902805 11.852302 8.744517 29 C 6.579287 8.992601 8.553125 12.906134 9.546067 30 C 5.875526 8.224677 7.967863 12.730114 9.097158 31 C 4.534453 6.863063 6.616133 11.491077 7.769823 32 H 6.779062 7.959117 7.076746 8.931802 7.176904 33 H 5.731333 7.622688 7.225671 11.308047 8.093360 34 H 2.422308 4.171953 3.156836 7.099267 3.771035 35 H 2.119453 4.264772 4.333215 9.802683 5.702955 36 H 3.491661 1.080610 2.216062 6.607637 2.940772 37 H 4.828951 2.741398 2.729867 4.583020 2.163433 38 H 6.866318 5.069053 4.648025 2.675589 3.408043 39 H 6.187538 5.883556 4.634032 2.675956 3.408638 40 H 3.784681 4.035343 2.687916 4.592333 2.152667 41 H 4.887873 7.130360 6.268561 9.751381 6.896671 42 H 7.643354 10.059222 9.629357 13.923053 10.616070 43 H 6.521968 8.787883 8.672014 13.626631 9.876161 44 H 3.379337 5.139191 5.008428 9.884680 6.130299 45 H 2.556980 3.927570 3.540386 8.132242 4.485740 46 H 2.766997 4.795923 4.187458 8.573800 5.083863 47 H 2.690389 4.482035 4.395435 9.436224 5.582227 48 H 3.436371 5.706798 5.403149 10.241488 6.526139 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411741 1.402913 0.000000 24 C 2.790748 2.428577 1.401941 0.000000 25 C 2.415882 2.790386 2.411532 1.386172 0.000000 26 C 8.035985 9.076820 9.030429 7.921715 6.711683 27 C 8.697426 9.604468 9.358014 8.135688 7.051844 28 C 10.080670 10.987656 10.716351 9.471817 8.412637 29 C 10.846299 11.852964 11.707696 10.517449 9.376827 30 C 10.332121 11.438968 11.456731 10.361038 9.131147 31 C 8.978835 10.109711 10.189332 9.146350 7.884597 32 H 7.953010 8.405124 8.137460 7.373764 6.863069 33 H 9.105850 10.073288 10.138700 9.240850 8.182121 34 H 5.102216 5.997967 5.845556 4.729201 3.534846 35 H 6.804390 8.074317 8.403099 7.546239 6.171287 36 H 2.932192 4.252813 5.275720 5.289075 4.292022 37 H 1.085001 2.132879 3.389719 3.875522 3.404378 38 H 2.146968 1.084638 2.159837 3.411129 3.874998 39 H 3.875520 3.411391 2.159013 1.084780 2.148233 40 H 3.397885 3.874552 3.394829 2.142661 1.084192 41 H 8.246716 9.039125 8.661581 7.387486 6.404974 42 H 11.923345 12.918896 12.744534 11.533570 10.414958 43 H 11.065108 12.224153 12.324642 11.274481 10.011868 44 H 7.094717 8.253429 8.566741 7.790695 6.554382 45 H 5.426018 6.526501 6.825295 6.106997 4.917327 46 H 6.440610 7.428268 7.307545 6.150686 4.920070 47 H 6.779655 7.936551 8.092137 7.127500 5.815072 48 H 7.831919 8.934992 8.935000 7.822232 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395993 0.000000 28 C 2.410267 1.386622 0.000000 29 C 2.829689 2.430643 1.386338 0.000000 30 C 2.446026 2.787195 2.382657 1.391397 0.000000 31 C 1.396795 2.380915 2.724011 2.396935 1.385699 32 H 5.625959 5.614101 6.433089 7.194484 7.204457 33 H 3.176299 3.711872 4.125786 4.112265 3.624251 34 H 3.195815 3.611724 4.996631 5.879367 5.635619 35 H 2.766455 4.044209 5.002309 5.060148 4.107040 36 H 7.302170 8.312196 9.600535 10.033482 9.221011 37 H 8.340446 9.143330 10.513975 11.166203 10.527528 38 H 10.055134 10.628460 12.014024 12.850077 12.389970 39 H 8.143773 8.172684 9.454049 10.591835 10.577444 40 H 5.892851 6.116338 7.454103 8.466949 8.313191 41 H 2.147816 1.082751 2.148047 3.405814 3.869850 42 H 3.913668 3.407394 2.149299 1.084166 2.164551 43 H 3.413264 3.871091 3.380489 2.164440 1.084424 44 H 2.746244 3.997727 4.938619 4.996601 4.060809 45 H 3.463081 4.490844 5.717348 6.142728 5.438342 46 H 3.324147 3.653334 4.731675 5.436106 5.219420 47 H 4.007247 4.726372 5.636854 5.956681 5.402047 48 H 2.666378 3.192298 3.926246 4.231838 3.842434 31 32 33 34 35 31 C 0.000000 32 H 6.469422 0.000000 33 H 3.117082 4.163289 0.000000 34 H 4.434874 5.043852 4.993889 0.000000 35 H 2.835629 7.123650 4.774186 3.473913 0.000000 36 H 7.861289 8.764123 8.543547 5.214758 5.207973 37 H 9.150479 8.408437 9.278090 5.630561 6.818165 38 H 11.044461 9.160332 10.911071 7.021442 8.942560 39 H 9.440462 7.427518 9.520184 5.018646 8.084011 40 H 7.126410 6.498394 7.599642 2.751429 5.630579 41 H 3.369677 5.279132 4.275008 3.172816 4.523994 42 H 3.390754 7.975349 4.879331 6.933531 6.066906 43 H 2.136528 7.992433 4.119505 6.556817 4.579399 44 H 2.813736 5.156445 2.672492 3.645120 2.555731 45 H 4.109709 4.603904 3.784579 2.558754 3.023221 46 H 4.246680 7.427813 6.272309 2.645130 3.063048 47 H 4.425817 8.602300 6.839924 3.873022 2.511990 48 H 3.061859 7.887043 5.750254 3.741088 2.475604 36 37 38 39 40 36 H 0.000000 37 H 2.312196 0.000000 38 H 4.712142 2.456404 0.000000 39 H 6.302995 4.960266 4.307102 0.000000 40 H 4.764257 4.301389 4.959176 2.472170 0.000000 41 H 8.207389 8.803330 10.084845 7.322884 5.424709 42 H 11.096228 12.249244 13.921396 11.566324 9.484727 43 H 9.735246 11.177578 13.144079 11.542879 9.235289 44 H 6.030082 7.106706 9.060635 8.305873 6.113308 45 H 4.832935 5.528757 7.344731 6.678174 4.606714 46 H 5.806820 6.876169 8.453141 6.377415 4.041592 47 H 5.372131 6.965071 8.865195 7.546204 5.158799 48 H 6.702943 8.111879 9.923985 8.087230 5.702706 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953829 2.522174 0.000000 44 H 4.483011 5.997051 4.539349 0.000000 45 H 4.566417 7.202106 6.090171 1.771735 0.000000 46 H 3.494494 6.390157 6.053921 4.766557 4.410890 47 H 4.896106 6.869653 5.980939 4.904266 4.824950 48 H 3.557537 5.127853 4.538149 4.413544 4.739234 46 47 48 46 H 0.000000 47 H 1.775202 0.000000 48 H 1.775024 1.770804 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293038 0.0722068 0.0655544 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1620006233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000329 -0.000067 0.000119 Rot= 1.000000 0.000004 -0.000005 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2607 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2797 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002678 0.000002737 -0.000001626 2 9 -0.000001397 0.000002668 0.000002075 3 9 -0.000002832 0.000000720 0.000001994 4 8 -0.000005854 -0.000000684 0.000010030 5 7 0.000007221 -0.000009059 -0.000002948 6 7 -0.000006416 0.000003112 0.000002469 7 7 0.000000801 -0.000003458 0.000000628 8 7 0.000004751 -0.000003366 0.000004284 9 7 0.000001389 -0.000003409 0.000000514 10 6 0.000004074 0.000000566 -0.000002984 11 6 -0.000000617 0.000008222 0.000002431 12 6 -0.000001118 0.000005457 0.000003023 13 6 -0.000001034 -0.000010296 0.000002745 14 6 0.000003826 0.000007806 0.000000521 15 6 -0.000002145 -0.000000255 -0.000001248 16 6 -0.000006226 -0.000001018 -0.000000326 17 6 0.000000421 -0.000004483 0.000005028 18 6 -0.000000932 0.000004935 -0.000007161 19 6 -0.000003883 0.000000481 -0.000003816 20 6 -0.000000571 -0.000000563 -0.000000236 21 6 0.000001008 -0.000001817 0.000003422 22 6 -0.000004006 0.000000595 0.000000568 23 6 0.000003479 -0.000002894 -0.000002063 24 6 0.000000538 -0.000001926 0.000000272 25 6 -0.000000540 -0.000000675 -0.000001538 26 6 -0.000000215 0.000001834 -0.000001590 27 6 -0.000002000 0.000000606 0.000000862 28 6 0.000004275 -0.000000441 -0.000004531 29 6 -0.000001603 0.000001081 0.000001847 30 6 -0.000000680 0.000001475 0.000000763 31 6 0.000003874 -0.000002158 -0.000000961 32 1 0.000000857 -0.000002022 0.000000374 33 1 0.000001453 -0.000000666 0.000000467 34 1 0.000001818 0.000004628 -0.000012081 35 1 0.000000415 -0.000000013 0.000000105 36 1 -0.000001135 0.000001316 -0.000000303 37 1 0.000000345 -0.000000417 -0.000000398 38 1 -0.000000010 -0.000001018 -0.000000571 39 1 -0.000000656 -0.000001247 -0.000001553 40 1 -0.000000319 -0.000000369 -0.000000388 41 1 -0.000000107 -0.000000018 -0.000000102 42 1 -0.000000070 0.000001188 -0.000000010 43 1 0.000000429 0.000001366 0.000000851 44 1 0.000001212 0.000000254 0.000001605 45 1 0.000000797 -0.000001042 -0.000000818 46 1 -0.000000419 0.000000033 0.000000152 47 1 -0.000000322 0.000001661 0.000000490 48 1 -0.000000552 0.000000574 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012081 RMS 0.000003045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012912 RMS 0.000001385 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -4.32D-09 DEPred=-4.42D-09 R= 9.77D-01 Trust test= 9.77D-01 RLast= 1.10D-03 DXMaxT set to 7.64D-02 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00177 0.00234 0.00311 0.00376 0.00675 Eigenvalues --- 0.00856 0.00961 0.01311 0.01495 0.01623 Eigenvalues --- 0.01794 0.01889 0.02044 0.02067 0.02092 Eigenvalues --- 0.02128 0.02138 0.02173 0.02173 0.02184 Eigenvalues --- 0.02193 0.02202 0.02205 0.02209 0.02228 Eigenvalues --- 0.02235 0.02255 0.02258 0.02273 0.02432 Eigenvalues --- 0.02479 0.02497 0.03063 0.03577 0.04518 Eigenvalues --- 0.04601 0.04895 0.05199 0.05445 0.05543 Eigenvalues --- 0.05604 0.05943 0.06267 0.06549 0.06953 Eigenvalues --- 0.07360 0.08428 0.08539 0.09629 0.12657 Eigenvalues --- 0.14959 0.15669 0.15737 0.15947 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16031 0.16058 0.16169 0.16814 0.18459 Eigenvalues --- 0.18962 0.19521 0.20653 0.22029 0.22282 Eigenvalues --- 0.22664 0.22903 0.23272 0.23466 0.23823 Eigenvalues --- 0.24026 0.24593 0.24828 0.24974 0.25014 Eigenvalues --- 0.25067 0.25162 0.25730 0.25789 0.27164 Eigenvalues --- 0.27808 0.28897 0.29275 0.29473 0.30735 Eigenvalues --- 0.31250 0.33299 0.34062 0.34464 0.34534 Eigenvalues --- 0.34575 0.34697 0.34785 0.34918 0.35326 Eigenvalues --- 0.35415 0.35449 0.35475 0.35486 0.35494 Eigenvalues --- 0.35670 0.35858 0.35943 0.36077 0.36340 Eigenvalues --- 0.39695 0.40114 0.41051 0.41640 0.42336 Eigenvalues --- 0.42940 0.43692 0.45375 0.46203 0.46566 Eigenvalues --- 0.46705 0.46779 0.46949 0.47578 0.47660 Eigenvalues --- 0.47768 0.48023 0.49649 0.51281 0.52166 Eigenvalues --- 0.52959 0.54026 0.55339 0.57172 0.59312 Eigenvalues --- 0.62988 0.67242 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.58968055D-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: 1.37382 -0.37382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016152 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 3.28275 -0.00000 -0.00001 -0.00000 -0.00001 3.28273 R2 3.24010 0.00000 -0.00000 0.00000 -0.00000 3.24010 R3 2.55937 0.00000 0.00000 0.00000 0.00001 2.55937 R4 2.54157 -0.00000 -0.00000 -0.00000 -0.00001 2.54157 R5 2.65352 -0.00001 -0.00000 -0.00001 -0.00001 2.65351 R6 1.84829 -0.00001 -0.00000 -0.00002 -0.00002 1.84827 R7 2.55212 -0.00000 -0.00000 -0.00001 -0.00001 2.55211 R8 2.54287 0.00000 0.00000 0.00000 0.00001 2.54288 R9 2.73329 0.00000 -0.00000 0.00000 -0.00000 2.73328 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49909 R13 2.46628 0.00000 0.00001 0.00000 0.00001 2.46629 R14 2.60533 -0.00000 -0.00000 -0.00000 -0.00000 2.60533 R15 2.19819 0.00000 -0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 -0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93690 0.00000 0.00001 0.00001 0.00001 2.93692 R19 2.06185 -0.00000 -0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 0.00000 2.06220 R21 2.95952 -0.00000 -0.00000 -0.00002 -0.00002 2.95950 R22 2.88183 0.00000 0.00001 0.00000 0.00001 2.88184 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 -0.00000 -0.00000 -0.00000 2.70036 R33 2.65176 0.00000 0.00000 0.00000 0.00001 2.65177 R34 2.65067 0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61764 -0.00000 -0.00000 -0.00000 -0.00001 2.61763 R36 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05035 R37 2.65112 0.00000 0.00000 0.00000 0.00001 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 0.00000 2.04967 R39 2.64929 -0.00000 -0.00000 -0.00000 -0.00000 2.64928 R40 2.61948 0.00000 -0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 0.00000 2.04994 R42 2.04883 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 -0.00000 -0.00000 -0.00000 2.63804 R44 2.63956 -0.00000 0.00000 -0.00000 -0.00000 2.63956 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61980 0.00000 -0.00000 0.00000 -0.00000 2.61980 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56437 0.00000 0.00000 0.00000 0.00001 1.56438 A2 1.85574 0.00000 -0.00000 0.00000 0.00000 1.85574 A3 1.91334 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A5 2.25704 0.00000 -0.00000 0.00000 0.00000 2.25704 A6 1.78787 0.00000 -0.00000 -0.00000 -0.00000 1.78787 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96059 -0.00000 -0.00000 -0.00001 -0.00001 1.96058 A9 2.01014 -0.00000 0.00000 -0.00000 0.00000 2.01014 A10 2.12152 -0.00000 -0.00000 -0.00000 -0.00001 2.12151 A11 2.15150 0.00000 0.00000 0.00000 0.00001 2.15151 A12 1.92850 -0.00000 -0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00001 2.14613 A14 2.20849 0.00000 -0.00000 0.00000 -0.00000 2.20849 A15 1.96968 0.00000 -0.00000 0.00001 0.00000 1.96968 A16 1.89690 -0.00000 0.00001 -0.00001 0.00000 1.89690 A17 1.85927 0.00000 -0.00000 0.00000 0.00000 1.85927 A18 1.92895 0.00000 0.00000 0.00000 0.00001 1.92895 A19 1.91188 -0.00000 -0.00000 -0.00001 -0.00001 1.91187 A20 1.89461 0.00000 -0.00000 0.00000 -0.00000 1.89461 A21 1.91726 -0.00000 -0.00000 0.00000 -0.00000 1.91726 A22 1.92577 0.00000 0.00000 0.00000 0.00001 1.92577 A23 1.87238 -0.00000 -0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92649 -0.00000 -0.00000 -0.00001 -0.00001 1.92648 A27 1.94750 0.00000 0.00000 0.00000 0.00001 1.94751 A28 1.92797 0.00000 0.00001 0.00001 0.00002 1.92799 A29 1.88425 -0.00000 -0.00001 -0.00000 -0.00001 1.88424 A30 1.91065 -0.00000 -0.00001 -0.00001 -0.00002 1.91064 A31 1.90183 0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 -0.00000 0.00001 0.00001 1.89042 A33 1.92506 -0.00000 -0.00001 0.00000 -0.00001 1.92506 A34 1.92550 -0.00000 0.00000 -0.00001 -0.00000 1.92549 A35 1.93114 0.00000 0.00001 0.00000 0.00001 1.93115 A36 1.89611 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Maximum Force 0.000013 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001010 0.000006 NO RMS Displacement 0.000162 0.000004 NO Predicted change in Energy=-1.650779D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965542 7.979746 6.699700 2 9 0 -1.992314 10.817549 2.789953 3 9 0 2.392318 9.343759 -0.040616 4 8 0 1.083712 8.427970 4.481572 5 7 0 1.110714 11.215255 5.090286 6 7 0 2.126747 10.941791 5.936926 7 7 0 2.679377 12.653499 4.564446 8 7 0 -0.489508 7.380073 6.492420 9 7 0 3.766487 4.199333 11.971764 10 6 0 3.039885 11.829056 5.581790 11 6 0 1.457655 12.233463 4.281825 12 6 0 -0.109554 10.439105 5.114545 13 6 0 -0.053063 9.196313 4.183066 14 6 0 -1.352643 8.344869 4.380031 15 6 0 -1.370290 7.119833 3.456168 16 6 0 -1.475548 7.895916 5.810560 17 6 0 -2.183712 7.277660 8.054554 18 6 0 -0.864149 7.030247 7.772273 19 6 0 2.981193 4.681355 11.261778 20 6 0 0.123506 6.433304 8.681881 21 6 0 -0.110722 6.362287 10.063625 22 6 0 0.819923 5.786364 10.912722 23 6 0 2.016265 5.273191 10.389657 24 6 0 2.265857 5.345321 9.012001 25 6 0 1.325376 5.920653 8.171785 26 6 0 0.072409 9.645724 2.731198 27 6 0 1.188931 9.284077 1.975299 28 6 0 1.303895 9.708465 0.660230 29 6 0 0.340398 10.492316 0.044452 30 6 0 -0.778138 10.860178 0.785765 31 6 0 -0.891006 10.436044 2.100120 32 1 0 3.998102 11.886179 6.080977 33 1 0 0.798252 12.634432 3.524798 34 1 0 0.897235 7.979419 5.330471 35 1 0 -2.210784 8.980069 4.144381 36 1 0 -2.733910 7.070049 8.961140 37 1 0 -1.020855 6.775475 10.485715 38 1 0 0.630671 5.738924 11.979667 39 1 0 3.190786 4.948359 8.607433 40 1 0 1.513856 5.969558 7.105224 41 1 0 1.961261 8.671017 2.422528 42 1 0 0.463681 10.805068 -0.986277 43 1 0 -1.564404 11.471570 0.356857 44 1 0 -0.941882 11.087652 4.836923 45 1 0 -0.251065 10.115305 6.147019 46 1 0 -0.490888 6.497019 3.635773 47 1 0 -2.265934 6.520310 3.637762 48 1 0 -1.371940 7.427888 2.407790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928126 0.000000 3 F 8.717745 5.423023 0.000000 4 O 4.638692 4.246598 4.795968 0.000000 5 N 5.447440 3.883102 5.609916 2.853107 0.000000 6 N 5.940282 5.185127 6.193162 3.086305 1.350521 7 N 7.633374 5.323930 5.678325 4.517534 2.192204 8 N 2.556036 5.270951 7.405508 2.759822 4.385807 9 N 9.349139 12.699221 13.139663 9.010085 10.179933 10 C 7.220254 5.842990 6.181221 4.074860 2.083274 11 C 6.595825 4.016563 5.282753 3.829035 1.345632 12 C 4.088745 3.015250 5.833939 2.422644 1.446392 13 C 4.036833 2.886151 4.882737 1.404177 2.500710 14 C 2.848793 3.008600 5.879170 2.439886 3.848598 15 C 3.715479 3.808393 5.597371 2.963916 5.059467 16 C 1.737148 4.234035 7.161906 2.932422 4.269140 17 C 1.714587 6.346925 9.525786 4.976492 5.928303 18 C 2.543190 6.359239 8.774860 4.071426 5.348592 19 C 8.188748 11.582766 12.240462 7.975510 9.180297 20 C 3.982806 7.642847 9.471020 4.747977 6.061451 21 C 4.699166 8.734761 10.828208 6.070670 7.055304 22 C 6.073732 9.959963 11.623386 6.957539 7.966064 23 C 6.764586 10.225659 11.202747 6.762230 8.013207 24 C 6.297179 9.316178 9.897140 5.605799 7.153344 25 C 4.981855 7.996923 8.961002 4.467965 6.129806 26 C 5.268173 2.374807 3.627136 2.359972 3.017747 27 C 6.425022 3.624296 2.348535 2.650546 3.665884 28 C 7.595510 4.078086 1.344939 4.036187 4.683282 29 C 7.844398 3.617333 2.353041 4.949957 5.155236 30 C 6.932262 2.343675 3.610295 4.800115 4.714100 31 C 5.611884 1.354362 4.068914 3.688250 3.681731 32 H 8.008457 6.917940 6.820289 4.796976 3.125479 33 H 6.775859 3.410033 5.107030 4.323336 2.135989 34 H 4.098272 4.781077 5.739798 0.978060 3.251752 35 H 2.846044 2.293150 6.231775 3.357411 4.113774 36 H 2.448532 7.257910 10.605639 6.040258 6.851815 37 H 4.423345 8.746819 11.359995 6.573407 7.305196 38 H 6.769940 10.822353 12.672232 7.978575 8.813865 39 H 7.122439 9.754742 9.733748 5.793978 7.481378 40 H 4.926491 7.376842 7.951098 3.621099 5.633812 41 H 6.560904 4.513686 2.589492 2.251406 3.783320 42 H 8.877853 4.504663 2.597949 5.994364 6.124665 43 H 7.374801 2.555545 4.510124 5.769687 5.443097 44 H 4.150207 2.316559 6.160231 3.362025 2.072106 45 H 3.497779 3.846425 6.772709 2.720743 2.044753 46 H 4.208330 4.651524 5.471074 2.631219 5.190615 47 H 3.463361 4.388611 6.572796 3.946050 5.962724 48 H 4.611357 3.467090 4.882099 3.366149 5.263411 6 7 8 9 10 6 N 0.000000 7 N 2.262531 0.000000 8 N 4.454121 6.447320 0.000000 9 N 9.196127 11.292612 7.632419 0.000000 10 C 1.321810 1.358184 5.751461 9.978596 0.000000 11 C 2.203511 1.322464 5.677461 11.358394 2.087321 12 C 2.435168 3.603371 3.376474 10.048876 3.474082 13 C 3.297619 4.423100 2.970240 10.011123 4.295823 14 C 4.612384 5.903854 2.477502 10.051138 5.733942 15 C 5.743762 6.946189 3.172117 10.364901 6.792989 16 C 4.719095 6.438229 1.305106 8.894048 5.992584 17 C 6.040717 8.045504 2.306746 7.760510 7.356340 18 C 5.254915 7.380223 1.378680 6.862404 6.562642 19 C 8.263001 10.416354 6.486573 1.163233 9.129914 20 C 5.645725 7.885213 2.462905 5.393076 6.872406 21 C 6.558031 8.809369 3.732677 4.832402 7.739427 22 C 7.283183 9.534973 4.877867 3.510339 8.358300 23 C 7.209164 9.425590 5.089824 2.592202 8.194068 24 C 6.387168 8.565116 4.252122 3.510752 7.375926 25 C 5.554153 7.757411 2.871234 4.833405 6.675091 26 C 4.022038 4.382213 4.426705 11.344490 4.658189 27 C 4.395681 4.503123 5.181387 11.507725 4.786411 28 C 5.481031 5.080165 6.530861 12.820519 5.633145 29 C 6.173680 5.529184 7.207710 13.914039 6.303667 30 C 5.914345 5.426678 6.690317 13.789382 6.206277 31 C 4.907515 4.872130 5.365860 12.571323 5.432718 32 H 2.101092 2.151205 6.372827 9.687240 1.081956 33 H 3.232382 2.149386 6.170364 12.300917 3.147184 34 H 3.264221 5.060617 1.905885 8.162624 4.412914 35 H 5.086821 6.130596 3.322057 10.947654 6.144298 36 H 6.911023 8.933617 3.350826 7.717515 8.210046 37 H 6.925104 9.127119 4.073607 5.635911 8.128761 38 H 8.113125 10.343793 5.835928 3.493386 9.155700 39 H 6.647181 8.716449 4.891941 3.494452 7.518064 40 H 5.144284 7.244933 2.525579 5.647235 6.243663 41 H 4.187457 4.578609 4.923091 10.697790 4.595386 42 H 7.121462 6.255919 8.280704 14.914929 7.129157 43 H 6.711366 6.091833 7.452575 14.704078 6.973321 44 H 3.263092 3.954698 4.085517 10.978326 4.118128 45 H 2.526105 4.187416 2.767246 9.223183 3.753235 46 H 5.648303 6.986792 2.990020 9.638120 6.684607 47 H 6.643139 7.932897 3.470440 10.546688 7.753305 48 H 6.086307 6.954951 4.179135 11.326809 6.993479 11 12 13 14 15 11 C 0.000000 12 C 2.523744 0.000000 13 C 3.393567 1.554149 0.000000 14 C 4.798811 2.543739 1.566098 0.000000 15 C 5.901541 3.918832 2.564223 1.534454 0.000000 16 C 5.454816 2.969543 2.522545 1.504352 2.481239 17 C 7.214777 4.789626 4.817604 3.915574 4.672443 18 C 6.681875 4.387852 4.269908 3.670717 4.346605 19 C 10.395925 8.971782 8.927470 8.919748 9.263322 20 C 7.401506 5.369045 5.282493 4.933458 5.478214 21 C 8.388070 6.412008 6.528094 6.146238 6.768965 22 C 9.270414 7.492047 7.594611 7.344524 7.885136 23 C 9.277017 7.683266 7.628550 7.543232 7.934237 24 C 8.394894 6.839545 6.597434 6.598937 6.872972 25 C 7.416256 5.641112 5.342277 5.236985 5.562526 26 C 3.319599 2.518513 1.525003 2.538041 2.997847 27 C 3.753818 3.588178 2.534657 3.622769 3.664224 28 C 4.417602 4.729968 3.809726 4.770065 4.655057 29 C 4.715419 5.090298 4.354602 5.125930 5.093123 30 C 4.371168 4.400300 3.851731 4.424431 4.633776 31 C 3.675154 3.114071 2.564712 3.127957 3.614669 32 H 3.132320 4.461037 5.220094 6.638115 7.643776 33 H 1.081054 2.858473 3.602599 4.874231 5.926052 34 H 4.417082 2.666515 1.923651 2.469583 3.064893 35 H 4.905191 2.735904 2.168875 1.093350 2.154193 36 H 8.131792 5.747527 5.876898 4.951729 5.671566 37 H 8.626754 6.565220 6.820591 6.312880 7.046646 38 H 10.105430 8.352816 8.556169 8.275201 8.863453 39 H 8.647969 7.296630 6.938494 7.074599 7.214863 40 H 6.871044 5.155105 4.626682 4.613631 4.791350 41 H 4.049892 3.829017 2.726340 3.862662 3.817567 42 H 5.548080 6.138612 5.438495 6.176478 6.056379 43 H 5.011855 5.081158 4.701151 5.099709 5.346122 44 H 2.716393 1.091081 2.189679 2.810753 4.222986 45 H 3.299282 1.091272 2.177353 2.733161 4.179259 46 H 6.092700 4.227556 2.788801 2.170505 1.092475 47 H 6.849821 4.710395 3.514989 2.171192 1.092970 48 H 5.883210 4.241176 2.831672 2.175077 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229689 1.371912 0.000000 19 C 7.740266 6.610850 5.699175 0.000000 20 C 3.597317 2.535692 1.469418 4.229843 0.000000 21 C 4.722641 3.028460 2.502822 3.717666 1.403254 22 C 5.979252 4.406236 3.774355 2.452341 2.424908 23 C 6.327683 5.206766 4.270214 1.428969 2.800874 24 C 5.545527 4.944624 3.764683 2.452357 2.425357 25 C 4.161998 3.764162 2.486932 3.718285 1.402676 26 C 3.865290 6.247874 5.755893 10.289645 6.762609 27 C 4.871926 7.235867 6.549794 10.518363 7.364800 28 C 6.126707 8.529258 7.902812 11.852341 8.744535 29 C 6.579282 8.992601 8.553132 12.906179 9.546088 30 C 5.875525 8.224680 7.967877 12.730172 9.097188 31 C 4.534457 6.863072 6.616154 11.491142 7.769861 32 H 6.779098 7.959163 7.076867 8.932206 7.177120 33 H 5.731353 7.622716 7.225754 11.308295 8.093502 34 H 2.422304 4.171969 3.156865 7.099332 3.771085 35 H 2.119460 4.264783 4.333224 9.802699 5.702966 36 H 3.491659 1.080610 2.216076 6.607663 2.940792 37 H 4.828997 2.741345 2.729877 4.583012 2.163437 38 H 6.866343 5.069021 4.648028 2.675589 3.408045 39 H 6.187509 5.883583 4.634032 2.675961 3.408638 40 H 3.784646 4.035390 2.687922 4.592329 2.152669 41 H 4.887863 7.130355 6.268560 9.751411 6.896681 42 H 7.643348 10.059221 9.629362 13.923095 10.616088 43 H 6.521968 8.787887 8.672030 13.626694 9.876193 44 H 3.379341 5.139195 5.008479 9.884833 6.130392 45 H 2.557001 3.927600 3.540467 8.132408 4.485862 46 H 2.766978 4.795902 4.187397 8.573677 5.083773 47 H 2.690362 4.482007 4.395363 9.436086 5.582126 48 H 3.436368 5.706793 5.403115 10.241402 6.526084 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402917 0.000000 24 C 2.790746 2.428576 1.401940 0.000000 25 C 2.415880 2.790385 2.411533 1.386172 0.000000 26 C 8.036105 9.076936 9.030483 7.921690 6.711637 27 C 8.697527 9.604566 9.358051 8.135647 7.051786 28 C 10.080769 10.987752 10.716384 9.471773 8.412577 29 C 10.846404 11.853067 11.707735 10.517408 9.376771 30 C 10.332239 11.439083 11.456782 10.361009 9.131099 31 C 8.978962 10.109834 10.189391 9.146329 7.884556 32 H 7.953446 8.405612 8.137814 7.373900 6.863122 33 H 9.106168 10.073625 10.138921 9.240909 8.182125 34 H 5.102337 5.998082 5.845619 4.729193 3.534811 35 H 6.804447 8.074365 8.403116 7.546219 6.171259 36 H 2.932153 4.252793 5.275749 5.289135 4.292086 37 H 1.085001 2.132871 3.389717 3.875519 3.404378 38 H 2.146966 1.084638 2.159840 3.411129 3.874998 39 H 3.875518 3.411393 2.159014 1.084780 2.148232 40 H 3.397886 3.874551 3.394826 2.142657 1.084191 41 H 8.246801 9.039207 8.661605 7.387435 6.404906 42 H 11.923447 12.918996 12.744570 11.533527 10.414900 43 H 11.065230 12.224273 12.324697 11.274455 10.011824 44 H 7.094950 8.253662 8.566881 7.790714 6.554361 45 H 5.426292 6.526765 6.825454 6.107026 4.917311 46 H 6.440494 7.428138 7.307429 6.150600 4.920002 47 H 6.779501 7.936386 8.092010 7.127424 5.815021 48 H 7.831857 8.934916 8.934923 7.822164 6.539948 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410271 1.386625 0.000000 29 C 2.829689 2.430642 1.386338 0.000000 30 C 2.446025 2.787193 2.382659 1.391398 0.000000 31 C 1.396794 2.380913 2.724013 2.396934 1.385698 32 H 5.625986 5.614176 6.433171 7.194531 7.204472 33 H 3.176323 3.711935 4.125859 4.112311 3.624263 34 H 3.195799 3.611703 4.996611 5.879346 5.635601 35 H 2.766433 4.044181 5.002283 5.060122 4.107017 36 H 7.302171 8.312194 9.600532 10.033473 9.221002 37 H 8.340629 9.143491 10.514136 11.166373 10.527713 38 H 10.055294 10.628601 12.014165 12.850228 12.390134 39 H 8.143688 8.172581 9.453942 10.591733 10.577356 40 H 5.892713 6.116187 7.453956 8.466808 8.313059 41 H 2.147812 1.082751 2.148051 3.405814 3.869848 42 H 3.913667 3.407394 2.149298 1.084166 2.164552 43 H 3.413263 3.871089 3.380490 2.164440 1.084424 44 H 2.746274 3.997767 4.938667 4.996643 4.060841 45 H 3.463088 4.490855 5.717366 6.142743 5.438353 46 H 3.324140 3.653309 4.731648 5.436085 5.219408 47 H 4.007234 4.726340 5.636818 5.956650 5.402026 48 H 2.666371 3.192264 3.926206 4.231806 3.842419 31 32 33 34 35 31 C 0.000000 32 H 6.469428 0.000000 33 H 3.117084 4.163288 0.000000 34 H 4.434859 5.043948 4.993936 0.000000 35 H 2.835609 7.123633 4.774154 3.473886 0.000000 36 H 7.861285 8.764156 8.543555 5.214779 5.207975 37 H 9.150673 8.408980 9.278518 5.630727 6.818261 38 H 11.044632 9.160944 10.911504 7.021587 8.942628 39 H 9.440383 7.427523 9.520143 5.018584 8.083964 40 H 7.126284 6.498228 7.599479 2.751275 5.630515 41 H 3.369673 5.279227 4.275073 3.172790 4.523964 42 H 3.390753 7.975400 4.879376 6.933510 6.066880 43 H 2.136526 7.992429 4.119496 6.556799 4.579380 44 H 2.813765 5.156429 2.672502 3.645141 2.555706 45 H 4.109719 4.603887 3.784588 2.558779 3.023214 46 H 4.246674 7.427860 6.272324 2.645071 3.063047 47 H 4.425804 8.602325 6.839919 3.872971 2.511994 48 H 3.061855 7.887079 5.750265 3.741043 2.475616 36 37 38 39 40 36 H 0.000000 37 H 2.312069 0.000000 38 H 4.712092 2.456393 0.000000 39 H 6.303071 4.960264 4.307104 0.000000 40 H 4.764349 4.301393 4.959174 2.472160 0.000000 41 H 8.207386 8.803470 10.084967 7.322771 5.424546 42 H 11.096218 12.249411 13.921545 11.566219 9.484588 43 H 9.735235 11.177769 13.144250 11.542795 9.235165 44 H 6.030063 7.107036 9.060939 8.305818 6.113160 45 H 4.832947 5.529134 7.345063 6.678122 4.606552 46 H 5.806810 6.876053 8.452998 6.377341 4.041572 47 H 5.372109 6.964897 8.865002 7.546155 5.158821 48 H 6.702940 8.111829 9.923905 8.087157 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291488 0.000000 43 H 4.953827 2.522174 0.000000 44 H 4.483042 5.997092 4.539374 0.000000 45 H 4.566420 7.202121 6.090180 1.771733 0.000000 46 H 3.494463 6.390136 6.053915 4.766557 4.410881 47 H 4.896072 6.869621 5.980924 4.904254 4.824941 48 H 3.557502 5.127821 4.538142 4.413560 4.739241 46 47 48 46 H 0.000000 47 H 1.775200 0.000000 48 H 1.775024 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293034 0.0722051 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1552018277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000319 0.000004 0.000029 Rot= 1.000000 0.000001 -0.000004 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3485 3358. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3052 2485. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 A.U. after 5 cycles NFock= 5 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 -0.000000706 0.000001809 -0.000001744 2 9 -0.000000112 0.000001619 0.000001044 3 9 -0.000000938 0.000000219 0.000000488 4 8 -0.000001257 0.000000502 0.000004782 5 7 0.000000520 0.000002295 0.000002289 6 7 0.000000580 -0.000002951 -0.000004617 7 7 0.000000256 0.000001453 0.000003737 8 7 0.000000524 -0.000000262 0.000001849 9 7 0.000001111 -0.000002444 0.000000196 10 6 0.000003104 0.000000627 0.000001619 11 6 0.000002690 -0.000003590 -0.000003973 12 6 -0.000002264 0.000002483 0.000002650 13 6 -0.000000791 -0.000002810 -0.000000586 14 6 -0.000000994 0.000004162 -0.000000072 15 6 -0.000000114 -0.000000201 -0.000000814 16 6 -0.000000001 0.000000670 0.000000288 17 6 0.000000886 -0.000001465 0.000002339 18 6 -0.000000290 0.000001274 -0.000003995 19 6 -0.000002829 -0.000001445 -0.000003066 20 6 -0.000000514 -0.000001135 0.000000936 21 6 0.000000121 -0.000000513 0.000001011 22 6 -0.000000830 -0.000000885 0.000000561 23 6 0.000000744 -0.000001234 -0.000001304 24 6 0.000001016 -0.000001958 -0.000000151 25 6 -0.000000462 -0.000001067 -0.000001125 26 6 -0.000001145 0.000001173 0.000000535 27 6 -0.000001136 0.000001047 0.000000144 28 6 0.000001700 -0.000000002 -0.000000482 29 6 -0.000001730 0.000000965 0.000000982 30 6 -0.000000109 0.000001566 -0.000000546 31 6 0.000002395 -0.000000253 0.000001275 32 1 0.000001213 -0.000001266 0.000000221 33 1 0.000000726 -0.000000584 0.000000668 34 1 0.000001219 0.000000656 -0.000004070 35 1 -0.000000323 -0.000000545 0.000000791 36 1 0.000000081 0.000000870 -0.000000024 37 1 0.000000277 -0.000000303 -0.000000434 38 1 0.000000078 -0.000001016 -0.000000677 39 1 -0.000000845 -0.000001257 -0.000001157 40 1 -0.000000723 -0.000000298 -0.000000512 41 1 0.000000133 -0.000000325 -0.000000589 42 1 -0.000000239 0.000001144 0.000000153 43 1 0.000000442 0.000001358 0.000000771 44 1 0.000000583 -0.000000020 0.000000761 45 1 0.000000869 -0.000000682 -0.000000389 46 1 -0.000001198 0.000000158 -0.000000340 47 1 -0.000000909 0.000001430 0.000000276 48 1 -0.000000811 0.000001030 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004782 RMS 0.000001514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004023 RMS 0.000000703 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.30D-09 DEPred=-1.65D-09 R= 7.85D-01 Trust test= 7.85D-01 RLast= 6.07D-04 DXMaxT set to 7.64D-02 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00156 0.00246 0.00313 0.00397 0.00687 Eigenvalues --- 0.00850 0.00951 0.01303 0.01402 0.01626 Eigenvalues --- 0.01793 0.01887 0.02041 0.02067 0.02089 Eigenvalues --- 0.02128 0.02137 0.02172 0.02173 0.02184 Eigenvalues --- 0.02186 0.02201 0.02208 0.02209 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02281 0.02425 Eigenvalues --- 0.02484 0.02499 0.03060 0.04435 0.04600 Eigenvalues --- 0.04859 0.04988 0.05286 0.05505 0.05577 Eigenvalues --- 0.05609 0.05946 0.06408 0.06559 0.06975 Eigenvalues --- 0.07415 0.08380 0.08543 0.09606 0.12653 Eigenvalues --- 0.15172 0.15705 0.15765 0.15950 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16035 0.16040 0.16239 0.16842 0.18409 Eigenvalues --- 0.18852 0.19573 0.20866 0.22037 0.22216 Eigenvalues --- 0.22777 0.22891 0.23318 0.23444 0.23851 Eigenvalues --- 0.24042 0.24450 0.24722 0.24975 0.24997 Eigenvalues --- 0.25049 0.25225 0.25686 0.25770 0.26864 Eigenvalues --- 0.27810 0.28907 0.29256 0.29434 0.30771 Eigenvalues --- 0.31484 0.33450 0.34089 0.34461 0.34539 Eigenvalues --- 0.34599 0.34692 0.34735 0.34818 0.35323 Eigenvalues --- 0.35414 0.35450 0.35485 0.35491 0.35495 Eigenvalues --- 0.35678 0.35854 0.35948 0.36176 0.36377 Eigenvalues --- 0.39837 0.40149 0.40942 0.41645 0.42314 Eigenvalues --- 0.42883 0.43575 0.45364 0.45727 0.46543 Eigenvalues --- 0.46769 0.46787 0.47019 0.47600 0.47717 Eigenvalues --- 0.47835 0.48071 0.49560 0.51288 0.52170 Eigenvalues --- 0.52368 0.53961 0.54576 0.56687 0.59220 Eigenvalues --- 0.62587 0.67302 1.26113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.16004862D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88856 0.11144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00001 -0.00000 3.28273 R2 3.24010 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 -0.00000 0.00000 0.00000 2.55937 R4 2.54157 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84827 -0.00000 0.00000 -0.00001 -0.00001 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 -0.00000 0.00000 0.00000 2.54288 R9 2.73328 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 -0.00000 0.00000 0.00000 2.49786 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49909 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-5.683563D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965510 7.979789 6.699709 2 9 0 -1.992301 10.817550 2.789952 3 9 0 2.392318 9.343732 -0.040625 4 8 0 1.083738 8.428009 4.481587 5 7 0 1.110693 11.215293 5.090264 6 7 0 2.126741 10.941836 5.936886 7 7 0 2.679297 12.653622 4.564479 8 7 0 -0.489486 7.380069 6.492421 9 7 0 3.766438 4.199222 11.971760 10 6 0 3.039840 11.829160 5.581795 11 6 0 1.457602 12.233528 4.281822 12 6 0 -0.109565 10.439125 5.114533 13 6 0 -0.053051 9.196323 4.183067 14 6 0 -1.352619 8.344865 4.380031 15 6 0 -1.370247 7.119816 3.456182 16 6 0 -1.475523 7.895923 5.810563 17 6 0 -2.183685 7.277696 8.054565 18 6 0 -0.864129 7.030258 7.772276 19 6 0 2.981154 4.681259 11.261772 20 6 0 0.123515 6.433294 8.681886 21 6 0 -0.110681 6.362348 10.063640 22 6 0 0.819948 5.786398 10.912734 23 6 0 2.016244 5.273127 10.389655 24 6 0 2.265808 5.345190 9.011990 25 6 0 1.325342 5.920551 8.171778 26 6 0 0.072420 9.645725 2.731196 27 6 0 1.188940 9.284073 1.975295 28 6 0 1.303899 9.708447 0.660221 29 6 0 0.340394 10.492289 0.044440 30 6 0 -0.778136 10.860159 0.785755 31 6 0 -0.890996 10.436037 2.100115 32 1 0 3.998052 11.886307 6.080990 33 1 0 0.798186 12.634490 3.524804 34 1 0 0.897264 7.979436 5.330469 35 1 0 -2.210770 8.980045 4.144370 36 1 0 -2.733882 7.070104 8.961156 37 1 0 -1.020776 6.775615 10.485735 38 1 0 0.630723 5.739012 11.979686 39 1 0 3.190702 4.948155 8.607412 40 1 0 1.513796 5.969410 7.105209 41 1 0 1.961274 8.671017 2.422524 42 1 0 0.463672 10.805031 -0.986293 43 1 0 -1.564404 11.471547 0.356846 44 1 0 -0.941907 11.087653 4.836909 45 1 0 -0.251067 10.115323 6.147007 46 1 0 -0.490849 6.497003 3.635809 47 1 0 -2.265894 6.520297 3.637775 48 1 0 -1.371883 7.427856 2.407800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928106 0.000000 3 F 8.717727 5.423024 0.000000 4 O 4.638683 4.246593 4.795971 0.000000 5 N 5.447406 3.883066 5.609931 2.853098 0.000000 6 N 5.940256 5.185089 6.193149 3.086271 1.350519 7 N 7.633333 5.323902 5.678442 4.517575 2.192204 8 N 2.556037 5.270959 7.405502 2.759831 4.385837 9 N 9.349135 12.699250 13.139695 9.010117 10.180041 10 C 7.220223 5.842960 6.181282 4.074876 2.083278 11 C 6.595786 4.016529 5.282817 3.829054 1.345632 12 C 4.088708 3.015224 5.833949 2.422639 1.446394 13 C 4.036814 2.886146 4.882738 1.404176 2.500709 14 C 2.848790 3.008607 5.879157 2.439890 3.848596 15 C 3.715493 3.808419 5.597353 2.963928 5.059469 16 C 1.737146 4.234035 7.161895 2.932424 4.269141 17 C 1.714590 6.346916 9.525776 4.976490 5.928295 18 C 2.543190 6.359238 8.774852 4.071428 5.348610 19 C 8.188744 11.582792 12.240489 7.975539 9.180400 20 C 3.982806 7.642857 9.471025 4.747992 6.061500 21 C 4.699170 8.734750 10.828196 6.070660 7.055303 22 C 6.073733 9.959961 11.623383 6.957538 7.966090 23 C 6.764583 10.225681 11.202767 6.762256 8.013295 24 C 6.297177 9.316221 9.897180 5.605855 7.153484 25 C 4.981852 7.996962 8.961036 4.468022 6.129934 26 C 5.268155 2.374805 3.627136 2.359972 3.017741 27 C 6.425006 3.624295 2.348534 2.650550 3.665892 28 C 7.595494 4.078087 1.344938 4.036191 4.683289 29 C 7.844378 3.617333 2.353043 4.949958 5.155234 30 C 6.932243 2.343675 3.610296 4.800115 4.714084 31 C 5.611865 1.354363 4.068913 3.688247 3.681710 32 H 8.008426 6.917911 6.820354 4.796992 3.125482 33 H 6.775815 3.409999 5.107115 4.323361 2.135988 34 H 4.098273 4.781078 5.739786 0.978055 3.251772 35 H 2.846033 2.293164 6.231763 3.357417 4.113777 36 H 2.448534 7.257896 10.605629 6.040254 6.851799 37 H 4.423349 8.746781 11.359960 6.573369 7.305135 38 H 6.769943 10.822339 12.672218 7.978560 8.813862 39 H 7.122435 9.754802 9.733810 5.794058 7.481563 40 H 4.926483 7.376898 7.951151 3.621195 5.633985 41 H 6.560892 4.513686 2.589488 2.251414 3.783341 42 H 8.877833 4.504663 2.597953 5.994367 6.124663 43 H 7.374780 2.555545 4.510125 5.769686 5.443074 44 H 4.150158 2.316531 6.160248 3.362023 2.072111 45 H 3.497740 3.846406 6.772712 2.720727 2.044757 46 H 4.208336 4.651555 5.471077 2.631246 5.190630 47 H 3.463383 4.388627 6.572774 3.946064 5.962722 48 H 4.611373 3.467130 4.882067 3.366152 5.263409 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454149 6.447365 0.000000 9 N 9.196258 11.292766 7.632420 0.000000 10 C 1.321811 1.358183 5.751504 9.978755 0.000000 11 C 2.203509 1.322464 5.677496 11.358518 2.087323 12 C 2.435169 3.603375 3.376498 10.048948 3.474088 13 C 3.297603 4.423134 2.970248 10.011157 4.295841 14 C 4.612375 5.903876 2.477503 10.051142 5.733956 15 C 5.743749 6.946232 3.172100 10.364867 6.793013 16 C 4.719094 6.438242 1.305107 8.894049 5.992595 17 C 6.040717 8.045488 2.306748 7.760502 7.356333 18 C 5.254940 7.380248 1.378679 6.862403 6.562670 19 C 8.263126 10.416498 6.486573 1.163234 9.130064 20 C 5.645785 7.885274 2.462907 5.393073 6.872473 21 C 6.558038 8.809363 3.732674 4.832400 7.739428 22 C 7.283221 9.535003 4.877865 3.510337 8.358337 23 C 7.209273 9.425711 5.089825 2.592202 8.194195 24 C 6.387335 8.565308 4.252130 3.510751 7.376125 25 C 5.554302 7.757579 2.871242 4.833404 6.675265 26 C 4.022013 4.382257 4.426709 11.344522 4.658207 27 C 4.395663 4.503210 5.181387 11.507759 4.786454 28 C 5.481014 5.080256 6.530860 12.820553 5.633188 29 C 6.173657 5.529247 7.207709 13.914073 6.303692 30 C 5.914316 5.426703 6.690320 13.789414 6.206280 31 C 4.907482 4.872142 5.365865 12.571354 5.432713 32 H 2.101094 2.151207 6.372868 9.687419 1.081957 33 H 3.232379 2.149388 6.170396 12.301029 3.147186 34 H 3.264225 5.060672 1.905898 8.162654 4.412955 35 H 5.086820 6.130613 3.322060 10.947663 6.144311 36 H 6.911018 8.933586 3.350828 7.717504 8.210028 37 H 6.925047 9.127036 4.073597 5.635911 8.128686 38 H 8.113130 10.343780 5.835925 3.493384 9.155695 39 H 6.647400 8.716712 4.891950 3.494454 7.518334 40 H 5.144482 7.245164 2.525591 5.647236 6.243899 41 H 4.187450 4.578719 4.923092 10.697826 4.595451 42 H 7.121441 6.255985 8.280703 14.914963 7.129185 43 H 6.711333 6.091837 7.452578 14.704109 6.973310 44 H 3.263098 3.954693 4.085534 10.978392 4.118130 45 H 2.526112 4.187409 2.767267 9.223250 3.753235 46 H 5.648298 6.986860 2.989990 9.638069 6.684649 47 H 6.643129 7.932930 3.470423 10.546645 7.753325 48 H 6.086286 6.954995 4.179119 11.326771 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523748 0.000000 13 C 3.393588 1.554150 0.000000 14 C 4.798822 2.543737 1.566095 0.000000 15 C 5.901565 3.918834 2.564225 1.534456 0.000000 16 C 5.454823 2.969541 2.522541 1.504352 2.481236 17 C 7.214765 4.789613 4.817596 3.915574 4.672444 18 C 6.681895 4.387862 4.269908 3.670714 4.346590 19 C 10.396041 8.971851 8.927501 8.919751 9.263287 20 C 7.401558 5.369079 5.282507 4.933460 5.478195 21 C 8.388068 6.412002 6.528084 6.146234 6.768956 22 C 9.270441 7.492062 7.594612 7.344522 7.885120 23 C 9.277116 7.683326 7.628577 7.543235 7.934206 24 C 8.395051 6.839644 6.597487 6.598947 6.872932 25 C 7.416395 5.641206 5.342327 5.236994 5.562488 26 C 3.319623 2.518512 1.525003 2.538037 2.997851 27 C 3.753869 3.588186 2.534659 3.622760 3.664215 28 C 4.417652 4.729976 3.809728 4.770056 4.655048 29 C 4.715450 5.090298 4.354602 5.125922 5.093119 30 C 4.371173 4.400293 3.851730 4.424427 4.633783 31 C 3.675151 3.114059 2.564709 3.127957 3.614681 32 H 3.132323 4.461041 5.220111 6.638128 7.643800 33 H 1.081054 2.858475 3.602625 4.874244 5.926081 34 H 4.417119 2.666534 1.923654 2.469584 3.064883 35 H 4.905201 2.735908 2.168877 1.093350 2.154191 36 H 8.131768 5.747508 5.876887 4.951728 5.671570 37 H 8.626685 6.565167 6.820553 6.312866 7.046646 38 H 10.105423 8.352809 8.556157 8.275196 8.863443 39 H 8.648180 7.296760 6.938565 7.074613 7.214813 40 H 6.871233 5.155235 4.626758 4.613645 4.791298 41 H 4.049958 3.829033 2.726345 3.862654 3.817552 42 H 5.548112 6.138614 5.438495 6.176469 6.056374 43 H 5.011844 5.081146 4.701149 5.099707 5.346134 44 H 2.716394 1.091080 2.189682 2.810749 4.222987 45 H 3.299281 1.091271 2.177345 2.733156 4.179254 46 H 6.092743 4.227568 2.788815 2.170510 1.092476 47 H 6.849834 4.710391 3.514987 2.171190 1.092970 48 H 5.883233 4.241178 2.831672 2.175080 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229686 1.371912 0.000000 19 C 7.740266 6.610842 5.699173 0.000000 20 C 3.597319 2.535689 1.469420 4.229839 0.000000 21 C 4.722638 3.028464 2.502825 3.717664 1.403255 22 C 5.979250 4.406236 3.774358 2.452340 2.424907 23 C 6.327683 5.206760 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764684 2.452355 2.425357 25 C 4.162003 3.764154 2.486932 3.718283 1.402677 26 C 3.865286 6.247866 5.755891 10.289674 6.762621 27 C 4.871920 7.235860 6.549791 10.518393 7.364811 28 C 6.126700 8.529251 7.902808 11.852371 8.744544 29 C 6.579274 8.992591 8.553127 12.906209 9.546096 30 C 5.875520 8.224671 7.967874 12.730200 9.097197 31 C 4.534454 6.863063 6.616152 11.491170 7.769871 32 H 6.779108 7.959156 7.076896 8.932373 7.177189 33 H 5.731358 7.622698 7.225768 11.308400 8.093547 34 H 2.422310 4.171976 3.156876 7.099360 3.771105 35 H 2.119459 4.264780 4.333222 9.802706 5.702971 36 H 3.491659 1.080610 2.216078 6.607651 2.940789 37 H 4.828987 2.741356 2.729879 4.583013 2.163436 38 H 6.866340 5.069025 4.648031 2.675588 3.408045 39 H 6.187516 5.883574 4.634032 2.675962 3.408639 40 H 3.784652 4.035376 2.687918 4.592329 2.152668 41 H 4.887857 7.130352 6.268559 9.751443 6.896693 42 H 7.643340 10.059211 9.629357 13.923125 10.616096 43 H 6.521964 8.787877 8.672027 13.626721 9.876202 44 H 3.379332 5.139172 5.008481 9.884895 6.130418 45 H 2.556995 3.927584 3.540476 8.132473 4.485895 46 H 2.766969 4.795893 4.187370 8.573625 5.083739 47 H 2.690360 4.482014 4.395351 9.436043 5.582105 48 H 3.436367 5.706796 5.403101 10.241364 6.526065 21 22 23 24 25 21 C 0.000000 22 C 1.385189 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790749 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036095 9.076936 9.030507 7.921737 6.711681 27 C 8.697518 9.604566 9.358075 8.135694 7.051828 28 C 10.080760 10.987752 10.716407 9.471818 8.412616 29 C 10.846394 11.853067 11.707758 10.517452 9.376808 30 C 10.332229 11.439083 11.456805 10.361053 9.131137 31 C 8.978951 10.109833 10.189414 9.146374 7.884596 32 H 7.953446 8.405651 8.137954 7.374119 6.863309 33 H 9.106161 10.073646 10.139009 9.241050 8.182250 34 H 5.102336 5.998089 5.845646 4.729245 3.534867 35 H 6.804445 8.074366 8.403123 7.546234 6.171272 36 H 2.932162 4.252796 5.275740 5.289123 4.292073 37 H 1.085000 2.132872 3.389718 3.875523 3.404380 38 H 2.146965 1.084638 2.159842 3.411132 3.875000 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397888 3.874553 3.394826 2.142658 1.084191 41 H 8.246794 9.039210 8.661631 7.387484 6.404950 42 H 11.923437 12.918996 12.744593 11.533570 10.414936 43 H 11.065219 12.224272 12.324719 11.274498 10.011860 44 H 7.094939 8.253671 8.566933 7.790803 6.554441 45 H 5.426282 6.526776 6.825512 6.107123 4.917404 46 H 6.440472 7.428108 7.307381 6.150541 4.919945 47 H 6.779501 7.936375 8.091972 7.127369 5.814967 48 H 7.831847 8.934898 8.934890 7.822123 6.539910 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391398 0.000000 31 C 1.396792 2.380911 2.724013 2.396933 1.385698 32 H 5.626003 5.614219 6.433216 7.194558 7.204475 33 H 3.176360 3.712002 4.125931 4.112363 3.624283 34 H 3.195796 3.611696 4.996604 5.879340 5.635598 35 H 2.766433 4.044175 5.002276 5.060114 4.107014 36 H 7.302161 8.312187 9.600524 10.033461 9.220989 37 H 8.340593 9.143456 10.514102 11.166337 10.527677 38 H 10.055281 10.628589 12.014153 12.850215 12.390122 39 H 8.143756 8.172650 9.454007 10.591797 10.577419 40 H 5.892780 6.116253 7.454015 8.466863 8.313115 41 H 2.147813 1.082752 2.148049 3.405813 3.869848 42 H 3.913668 3.407394 2.149299 1.084166 2.164552 43 H 3.413262 3.871088 3.380491 2.164440 1.084424 44 H 2.746279 3.997780 4.938682 4.996650 4.060840 45 H 3.463081 4.490855 5.717367 6.142740 5.438346 46 H 3.324161 3.653321 4.731661 5.436102 5.219432 47 H 4.007231 4.726328 5.636804 5.956637 5.402022 48 H 2.666372 3.192244 3.926187 4.231799 3.842431 31 32 33 34 35 31 C 0.000000 32 H 6.469423 0.000000 33 H 3.117094 4.163292 0.000000 34 H 4.434857 5.043987 4.993973 0.000000 35 H 2.835612 7.123645 4.774164 3.473893 0.000000 36 H 7.861273 8.764137 8.543525 5.214786 5.207969 37 H 9.150637 8.408899 9.278448 5.630704 6.818248 38 H 11.044619 9.160936 10.911493 7.021583 8.942626 39 H 9.440446 7.427824 9.520335 5.018652 8.083983 40 H 7.126342 6.498478 7.599650 2.751366 5.630532 41 H 3.369672 5.279292 4.275150 3.172782 4.523959 42 H 3.390752 7.975430 4.879428 6.933505 6.066871 43 H 2.136527 7.992419 4.119494 6.556797 4.579379 44 H 2.813759 5.156430 2.672498 3.645157 2.555706 45 H 4.109709 4.603884 3.784585 2.558791 3.023218 46 H 4.246700 7.427902 6.272374 2.645060 3.063049 47 H 4.425806 8.602347 6.839934 3.872967 2.511979 48 H 3.061875 7.887097 5.750299 3.741025 2.475621 36 37 38 39 40 36 H 0.000000 37 H 2.312098 0.000000 38 H 4.712101 2.456397 0.000000 39 H 6.303054 4.960267 4.307108 0.000000 40 H 4.764330 4.301393 4.959176 2.472162 0.000000 41 H 8.207382 8.803439 10.084958 7.322843 5.424616 42 H 11.096206 12.249376 13.921533 11.566282 9.484641 43 H 9.735221 11.177732 13.144237 11.542856 9.235217 44 H 6.030032 7.106977 9.060926 8.305936 6.113270 45 H 4.832925 5.529074 7.345052 6.678247 4.606678 46 H 5.806804 6.876041 8.452974 6.377271 4.041497 47 H 5.372121 6.964916 8.865003 7.546082 5.158743 48 H 6.702947 8.111826 9.923892 8.087106 5.702619 41 42 43 44 45 41 H 0.000000 42 H 4.291487 0.000000 43 H 4.953827 2.522174 0.000000 44 H 4.483062 5.997101 4.539366 0.000000 45 H 4.566426 7.202120 6.090170 1.771734 0.000000 46 H 3.494467 6.390152 6.053942 4.766568 4.410879 47 H 4.896057 6.869606 5.980925 4.904244 4.824934 48 H 3.557471 5.127812 4.538163 4.413566 4.739238 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293034 0.0722043 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524825832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000014 0.000022 -0.000028 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 968. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3102 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2422 1733. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000345 0.000001103 -0.000000478 2 9 0.000000130 0.000001290 0.000000445 3 9 -0.000000558 0.000000332 -0.000000025 4 8 -0.000000530 0.000000421 0.000000483 5 7 0.000001829 0.000000196 -0.000000723 6 7 0.000000031 -0.000000515 0.000000716 7 7 0.000001246 -0.000000376 0.000000545 8 7 -0.000000575 0.000000028 0.000000253 9 7 -0.000000029 -0.000002275 -0.000000801 10 6 0.000000977 -0.000001101 -0.000000194 11 6 0.000001095 -0.000000006 0.000000590 12 6 -0.000000385 0.000000260 0.000001399 13 6 -0.000000564 0.000000199 -0.000000920 14 6 -0.000000532 0.000001200 0.000000117 15 6 -0.000000116 0.000000426 -0.000000296 16 6 0.000000635 0.000000808 0.000000466 17 6 0.000000328 -0.000000269 0.000000894 18 6 0.000000055 0.000000353 -0.000001106 19 6 -0.000000904 -0.000001528 -0.000001473 20 6 -0.000000143 -0.000000800 0.000000255 21 6 -0.000000007 -0.000000515 -0.000000390 22 6 0.000000299 -0.000001318 -0.000000327 23 6 -0.000000337 -0.000001186 -0.000001045 24 6 0.000000076 -0.000001487 -0.000000118 25 6 -0.000000892 -0.000000644 -0.000000601 26 6 -0.000000140 0.000000366 0.000000580 27 6 -0.000000549 0.000000618 -0.000000088 28 6 0.000000129 0.000000147 0.000000341 29 6 -0.000000691 0.000000966 0.000000540 30 6 0.000000036 0.000001298 -0.000000109 31 6 0.000000756 0.000000835 0.000000994 32 1 0.000001022 -0.000001243 -0.000000005 33 1 0.000000755 -0.000000120 0.000000546 34 1 -0.000000077 -0.000000518 -0.000000472 35 1 -0.000000016 0.000000325 0.000000614 36 1 0.000000133 0.000000499 0.000000154 37 1 0.000000129 -0.000000348 -0.000000257 38 1 0.000000161 -0.000001148 -0.000000650 39 1 -0.000000829 -0.000001283 -0.000000933 40 1 -0.000000714 -0.000000428 -0.000000673 41 1 -0.000000137 -0.000000148 -0.000000426 42 1 -0.000000252 0.000001061 0.000000306 43 1 0.000000282 0.000001397 0.000000702 44 1 0.000001135 0.000000435 0.000000763 45 1 0.000001040 0.000000017 0.000000397 46 1 -0.000001118 0.000000447 -0.000000323 47 1 -0.000001043 0.000001105 0.000000090 48 1 -0.000000792 0.000001124 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002275 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000716 RMS 0.000000217 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -5.34D-10 DEPred=-5.68D-10 R= 9.40D-01 Trust test= 9.40D-01 RLast= 2.28D-04 DXMaxT set to 7.64D-02 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00176 0.00279 0.00312 0.00412 0.00687 Eigenvalues --- 0.00819 0.00942 0.01249 0.01372 0.01625 Eigenvalues --- 0.01794 0.01890 0.02041 0.02067 0.02083 Eigenvalues --- 0.02128 0.02136 0.02171 0.02173 0.02178 Eigenvalues --- 0.02185 0.02202 0.02208 0.02209 0.02228 Eigenvalues --- 0.02236 0.02252 0.02260 0.02280 0.02411 Eigenvalues --- 0.02484 0.02501 0.03096 0.04516 0.04605 Eigenvalues --- 0.04889 0.05181 0.05452 0.05547 0.05620 Eigenvalues --- 0.05716 0.05905 0.06217 0.06574 0.06996 Eigenvalues --- 0.07389 0.08386 0.08529 0.09720 0.12699 Eigenvalues --- 0.15258 0.15682 0.15771 0.15846 0.15955 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16020 0.16039 0.16219 0.16839 0.18227 Eigenvalues --- 0.18867 0.19415 0.20655 0.21915 0.22039 Eigenvalues --- 0.22426 0.22889 0.23316 0.23365 0.23860 Eigenvalues --- 0.24089 0.24401 0.24651 0.24946 0.24998 Eigenvalues --- 0.25036 0.25168 0.25745 0.25799 0.26864 Eigenvalues --- 0.27780 0.28803 0.29365 0.29495 0.30773 Eigenvalues --- 0.31566 0.33386 0.34291 0.34467 0.34544 Eigenvalues --- 0.34574 0.34684 0.34702 0.34806 0.35324 Eigenvalues --- 0.35414 0.35450 0.35484 0.35490 0.35500 Eigenvalues --- 0.35677 0.35864 0.35953 0.36198 0.36427 Eigenvalues --- 0.39805 0.40154 0.40888 0.41654 0.42321 Eigenvalues --- 0.42907 0.43799 0.45348 0.45771 0.46585 Eigenvalues --- 0.46779 0.46795 0.47052 0.47606 0.47692 Eigenvalues --- 0.47843 0.48022 0.50318 0.51382 0.52143 Eigenvalues --- 0.52265 0.54096 0.54371 0.56671 0.59237 Eigenvalues --- 0.62673 0.67330 1.25847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.59612251D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76023448D-03 Quartic linear search produced a step of 0.05225. Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 -0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55938 R4 2.54156 -0.00000 -0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 -0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 -0.00000 -0.00000 -0.00000 1.84825 R7 2.55211 -0.00000 -0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 -0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46630 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60533 -0.00000 -0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 -0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 0.00000 -0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 -0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 -0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 -0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 0.00000 2.59254 R30 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 -0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 -0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R35 2.61763 0.00000 -0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 -0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 -0.00000 0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 -0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 -0.00000 -0.00000 -0.00000 2.04926 A1 1.56438 -0.00000 -0.00000 -0.00000 -0.00000 1.56437 A2 1.85575 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91334 0.00000 -0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25704 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 -0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 -0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 -0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 -0.00000 -0.00000 -0.00000 2.14613 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 -0.00000 -0.00000 -0.00000 -0.00001 1.96967 A16 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A17 1.85928 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 -0.00000 0.00000 -0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91726 -0.00000 -0.00000 -0.00001 -0.00001 1.91725 A22 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90626 0.00000 -0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 -0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 -0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92799 -0.00000 -0.00000 -0.00000 -0.00000 1.92798 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 -0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 -0.00000 -0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 -0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 -0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 -0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 -0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 0.00000 -0.00000 0.00000 0.00000 2.15682 A42 1.92820 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08873 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 -0.00000 -0.00000 -0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 -0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 -0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 -0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 -0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 -0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 0.00000 -0.00000 0.00000 0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09002 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 0.00000 -0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 -0.00000 0.00000 0.00000 2.10902 A64 2.08313 -0.00000 -0.00000 -0.00000 -0.00000 2.08313 A65 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 -0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 -0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 -0.00000 -0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 -0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 -0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 -0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 -0.00000 -0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 -0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 -0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 -0.00000 -0.00000 -0.00000 3.14189 D1 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00001 -0.00001 3.11671 D3 0.00663 -0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11255 -0.00000 -0.00000 -0.00000 -0.00000 -3.11256 D5 1.28345 0.00000 0.00000 0.00002 0.00002 1.28347 D6 -0.81918 0.00000 0.00000 0.00002 0.00002 -0.81916 D7 -2.91848 0.00000 0.00000 0.00001 0.00001 -2.91847 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 -0.00000 -0.00000 -0.00000 -0.00000 -3.11456 D13 0.03874 -0.00000 -0.00000 -0.00001 -0.00001 0.03873 D14 -1.55334 -0.00000 0.00000 -0.00003 -0.00003 -1.55337 D15 2.58372 -0.00000 0.00000 -0.00003 -0.00003 2.58369 D16 0.54534 -0.00000 0.00000 -0.00004 -0.00004 0.54531 D17 1.55615 -0.00000 0.00000 -0.00003 -0.00002 1.55612 D18 -0.58999 -0.00000 0.00000 -0.00003 -0.00003 -0.59001 D19 -2.62836 -0.00000 0.00000 -0.00003 -0.00003 -2.62839 D20 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 -0.00000 0.00000 0.00000 3.13369 D22 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 0.00000 -0.00000 0.00000 -0.00000 -3.13479 D24 0.00185 0.00000 0.00000 -0.00000 0.00000 0.00185 D25 3.13123 0.00000 -0.00000 0.00000 0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00850 D27 -3.12394 0.00000 -0.00000 0.00001 0.00001 -3.12393 D28 0.01393 0.00000 -0.00000 0.00000 0.00000 0.01393 D29 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D30 0.93067 0.00000 -0.00000 0.00001 0.00001 0.93068 D31 3.04507 -0.00000 0.00000 0.00001 0.00001 3.04508 D32 -1.12395 0.00000 0.00000 0.00002 0.00002 -1.12393 D33 3.05885 -0.00000 0.00000 0.00001 0.00001 3.05886 D34 -1.10994 -0.00000 0.00000 0.00001 0.00001 -1.10993 D35 1.00423 0.00000 0.00000 0.00002 0.00002 1.00425 D36 -1.13758 0.00000 0.00000 0.00002 0.00002 -1.13756 D37 0.97681 -0.00000 0.00000 0.00002 0.00002 0.97683 D38 3.09098 0.00000 0.00000 0.00003 0.00003 3.09100 D39 -1.05849 -0.00000 -0.00000 0.00000 0.00000 -1.05849 D40 1.07121 0.00000 -0.00000 0.00000 -0.00000 1.07121 D41 3.13530 -0.00000 -0.00000 0.00000 0.00000 3.13530 D42 3.11549 0.00000 0.00000 0.00001 0.00001 3.11550 D43 -1.03799 0.00000 -0.00000 0.00001 0.00001 -1.03798 D44 1.02610 0.00000 -0.00000 0.00001 0.00001 1.02610 D45 1.00800 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13770 0.00000 0.00000 -0.00000 -0.00000 3.13770 D47 -1.08140 -0.00000 0.00000 -0.00000 -0.00000 -1.08140 D48 -0.01063 0.00000 0.00000 0.00001 0.00001 -0.01063 D49 -3.13938 0.00000 0.00000 0.00001 0.00001 -3.13937 D50 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 -0.00000 -0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00001 0.00001 -2.10950 D53 1.04493 0.00000 0.00000 0.00001 0.00001 1.04494 D54 1.00851 -0.00000 0.00000 0.00001 0.00001 1.00853 D55 3.10334 -0.00000 0.00000 0.00001 0.00001 3.10335 D56 -1.09004 -0.00000 0.00000 0.00001 0.00001 -1.09003 D57 -1.13116 0.00000 0.00000 0.00001 0.00001 -1.13114 D58 0.96366 0.00000 0.00000 0.00001 0.00001 0.96368 D59 3.05347 0.00000 0.00000 0.00001 0.00001 3.05348 D60 3.08750 0.00000 0.00000 0.00001 0.00002 3.08752 D61 -1.10086 0.00000 0.00000 0.00001 0.00002 -1.10085 D62 0.98895 0.00000 0.00000 0.00001 0.00001 0.98896 D63 2.36281 0.00000 -0.00000 0.00000 0.00000 2.36281 D64 -0.80732 -0.00000 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0.00000 0.00000 0.00000 -0.00105 D83 0.00675 0.00000 0.00000 0.00000 0.00000 0.00675 D84 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D85 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 -0.00000 -0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 0.00000 -0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 -0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 0.00000 -0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 -0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 -0.00000 0.00000 0.00000 -3.12910 D102 0.01332 0.00000 -0.00000 0.00000 0.00000 0.01332 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 D112 3.13980 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 -0.00000 0.00000 0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D123 -0.00364 0.00000 -0.00000 0.00000 0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.607591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965508 7.979787 6.699713 2 9 0 -1.992300 10.817564 2.789945 3 9 0 2.392324 9.343727 -0.040613 4 8 0 1.083736 8.428020 4.481591 5 7 0 1.110690 11.215303 5.090250 6 7 0 2.126737 10.941867 5.936879 7 7 0 2.679290 12.653627 4.564437 8 7 0 -0.489483 7.380070 6.492427 9 7 0 3.766430 4.199202 11.971763 10 6 0 3.039834 11.829187 5.581771 11 6 0 1.457597 12.233523 4.281788 12 6 0 -0.109566 10.439131 5.114540 13 6 0 -0.053056 9.196329 4.183071 14 6 0 -1.352620 8.344867 4.380037 15 6 0 -1.370245 7.119814 3.456190 16 6 0 -1.475519 7.895926 5.810569 17 6 0 -2.183684 7.277690 8.054569 18 6 0 -0.864126 7.030255 7.772280 19 6 0 2.981148 4.681240 11.261774 20 6 0 0.123515 6.433288 8.681891 21 6 0 -0.110683 6.362337 10.063645 22 6 0 0.819945 5.786382 10.912737 23 6 0 2.016240 5.273113 10.389657 24 6 0 2.265808 5.345182 9.011994 25 6 0 1.325342 5.920547 8.171783 26 6 0 0.072418 9.645731 2.731200 27 6 0 1.188938 9.284074 1.975302 28 6 0 1.303904 9.708447 0.660228 29 6 0 0.340403 10.492291 0.044443 30 6 0 -0.778128 10.860167 0.785755 31 6 0 -0.890993 10.436047 2.100115 32 1 0 3.998045 11.886346 6.080965 33 1 0 0.798179 12.634464 3.524760 34 1 0 0.897262 7.979433 5.330465 35 1 0 -2.210776 8.980040 4.144377 36 1 0 -2.733881 7.070098 8.961159 37 1 0 -1.020778 6.775604 10.485739 38 1 0 0.630718 5.738993 11.979689 39 1 0 3.190702 4.948149 8.607415 40 1 0 1.513799 5.969413 7.105215 41 1 0 1.961269 8.671014 2.422532 42 1 0 0.463685 10.805032 -0.986290 43 1 0 -1.564391 11.471557 0.356842 44 1 0 -0.941915 11.087656 4.836933 45 1 0 -0.251043 10.115326 6.147016 46 1 0 -0.490851 6.496997 3.635822 47 1 0 -2.265896 6.520301 3.637779 48 1 0 -1.371875 7.427853 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928122 0.000000 3 F 8.717723 5.423023 0.000000 4 O 4.638680 4.246597 4.795962 0.000000 5 N 5.447415 3.883059 5.609914 2.853093 0.000000 6 N 5.940269 5.185086 6.193141 3.086283 1.350518 7 N 7.633343 5.323881 5.678404 4.517567 2.192204 8 N 2.556038 5.270976 7.405496 2.759832 4.385848 9 N 9.349135 12.699271 13.139692 9.010129 10.180072 10 C 7.220236 5.842948 6.181260 4.074881 2.083277 11 C 6.595793 4.016506 5.282782 3.829040 1.345632 12 C 4.088710 3.015235 5.833949 2.422635 1.446395 13 C 4.036810 2.886151 4.882736 1.404176 2.500707 14 C 2.848787 3.008623 5.879156 2.439889 3.848598 15 C 3.715489 3.808436 5.597351 2.963928 5.059468 16 C 1.737146 4.234052 7.161890 2.932421 4.269146 17 C 1.714591 6.346936 9.525772 4.976491 5.928313 18 C 2.543190 6.359256 8.774846 4.071431 5.348627 19 C 8.188744 11.582812 12.240484 7.975551 9.180431 20 C 3.982807 7.642878 9.471021 4.748000 6.061524 21 C 4.699171 8.734772 10.828193 6.070668 7.055331 22 C 6.073734 9.959983 11.623380 6.957548 7.966121 23 C 6.764584 10.225701 11.202762 6.762267 8.013325 24 C 6.297178 9.316241 9.897174 5.605866 7.153510 25 C 4.981853 7.996981 8.961030 4.468032 6.129956 26 C 5.268155 2.374806 3.627136 2.359969 3.017728 27 C 6.425002 3.624295 2.348533 2.650544 3.665879 28 C 7.595493 4.078087 1.344938 4.036184 4.683272 29 C 7.844383 3.617332 2.353043 4.949954 5.155216 30 C 6.932252 2.343675 3.610296 4.800113 4.714067 31 C 5.611873 1.354363 4.068912 3.688245 3.681695 32 H 8.008440 6.917900 6.820335 4.797000 3.125481 33 H 6.775816 3.409964 5.107066 4.323337 2.135987 34 H 4.098271 4.781087 5.739772 0.978054 3.251786 35 H 2.846026 2.293188 6.231769 3.357417 4.113784 36 H 2.448535 7.257914 10.605624 6.040255 6.851817 37 H 4.423350 8.746801 11.359956 6.573374 7.305162 38 H 6.769945 10.822361 12.672215 7.978569 8.813894 39 H 7.122435 9.754819 9.733802 5.794069 7.481586 40 H 4.926482 7.376913 7.951142 3.621202 5.633999 41 H 6.560885 4.513688 2.589485 2.251408 3.783333 42 H 8.877838 4.504661 2.597954 5.994362 6.124645 43 H 7.374795 2.555544 4.510125 5.769684 5.443058 44 H 4.150147 2.316553 6.160267 3.362021 2.072113 45 H 3.497759 3.846432 6.772703 2.720712 2.044755 46 H 4.208327 4.651576 5.471083 2.631255 5.190637 47 H 3.463379 4.388638 6.572771 3.946067 5.962722 48 H 4.611372 3.467145 4.882062 3.366145 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454171 6.447377 0.000000 9 N 9.196301 11.292815 7.632421 0.000000 10 C 1.321811 1.358183 5.751522 9.978809 0.000000 11 C 2.203509 1.322465 5.677503 11.358554 2.087323 12 C 2.435166 3.603376 3.376501 10.048959 3.474087 13 C 3.297612 4.423128 2.970251 10.011168 4.295843 14 C 4.612385 5.903873 2.477504 10.051145 5.733960 15 C 5.743761 6.946224 3.172099 10.364864 6.793017 16 C 4.719106 6.438246 1.305107 8.894050 5.992604 17 C 6.040740 8.045510 2.306748 7.760500 7.356358 18 C 5.254966 7.380269 1.378678 6.862403 6.562697 19 C 8.263170 10.416545 6.486574 1.163234 9.130117 20 C 5.645820 7.885305 2.462909 5.393072 6.872510 21 C 6.558074 8.809402 3.732676 4.832399 7.739470 22 C 7.283261 9.535048 4.877867 3.510336 8.358385 23 C 7.209315 9.425753 5.089826 2.592201 8.194244 24 C 6.387375 8.565343 4.252131 3.510751 7.376169 25 C 5.554339 7.757608 2.871243 4.833404 6.675303 26 C 4.022012 4.382235 4.426712 11.344533 4.658196 27 C 4.395661 4.503183 5.181384 11.507764 4.786443 28 C 5.481006 5.080219 6.530859 12.820556 5.633167 29 C 6.173646 5.529205 7.207712 13.914079 6.303666 30 C 5.914304 5.426663 6.690328 13.789425 6.206255 31 C 4.907475 4.872111 5.365874 12.571367 5.432694 32 H 2.101093 2.151207 6.372890 9.687484 1.081956 33 H 3.232379 2.149389 6.170395 12.301058 3.147186 34 H 3.264256 5.060684 1.905899 8.162666 4.412979 35 H 5.086831 6.130615 3.322061 10.947666 6.144318 36 H 6.911040 8.933610 3.350828 7.717502 8.210054 37 H 6.925080 9.127074 4.073598 5.635910 8.128726 38 H 8.113170 10.343828 5.835926 3.493381 9.155745 39 H 6.647439 8.716743 4.891950 3.494456 7.518376 40 H 5.144512 7.245181 2.525589 5.647238 6.243927 41 H 4.187456 4.578703 4.923085 10.697829 4.595449 42 H 7.121428 6.255940 8.280706 14.914968 7.129156 43 H 6.711320 6.091796 7.452590 14.704123 6.973283 44 H 3.263091 3.954699 4.085528 10.978393 4.118128 45 H 2.526097 4.187407 2.767270 9.223248 3.753224 46 H 5.648319 6.986861 2.989985 9.638061 6.684662 47 H 6.643142 7.932922 3.470426 10.546647 7.753331 48 H 6.086290 6.954977 4.179116 11.326765 6.993494 11 12 13 14 15 11 C 0.000000 12 C 2.523751 0.000000 13 C 3.393577 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901552 3.918839 2.564226 1.534457 0.000000 16 C 5.454823 2.969542 2.522539 1.504352 2.481237 17 C 7.214782 4.789618 4.817598 3.915574 4.672440 18 C 6.681911 4.387867 4.269911 3.670714 4.346586 19 C 10.396076 8.971862 8.927512 8.919754 9.263283 20 C 7.401582 5.369087 5.282515 4.933463 5.478192 21 C 8.388099 6.412011 6.528092 6.146237 6.768954 22 C 9.270475 7.492072 7.594622 7.344525 7.885117 23 C 9.277148 7.683336 7.628587 7.543237 7.934202 24 C 8.395076 6.839654 6.597497 6.598951 6.872930 25 C 7.416415 5.641214 5.342336 5.236998 5.562486 26 C 3.319595 2.518514 1.525003 2.538039 2.997856 27 C 3.753838 3.588187 2.534658 3.622758 3.664214 28 C 4.417615 4.729978 3.809728 4.770057 4.655050 29 C 4.715410 5.090303 4.354603 5.125927 5.093126 30 C 4.371134 4.400299 3.851732 4.424437 4.633796 31 C 3.675117 3.114065 2.564711 3.127967 3.614695 32 H 3.132323 4.461039 5.220116 6.638135 7.643808 33 H 1.081053 2.858477 3.602603 4.874226 5.926055 34 H 4.417124 2.666541 1.923656 2.469579 3.064871 35 H 4.905201 2.735919 2.168879 1.093349 2.154189 36 H 8.131787 5.747512 5.876888 4.951727 5.671566 37 H 8.626716 6.565174 6.820559 6.312868 7.046643 38 H 10.105461 8.352819 8.556167 8.275199 8.863440 39 H 8.648201 7.296768 6.938575 7.074616 7.214811 40 H 6.871243 5.155238 4.626764 4.613646 4.791296 41 H 4.049937 3.829034 2.726345 3.862649 3.817546 42 H 5.548071 6.138618 5.438496 6.176475 6.056381 43 H 5.011806 5.081153 4.701152 5.099720 5.346150 44 H 2.716404 1.091080 2.189685 2.810751 4.222994 45 H 3.299286 1.091271 2.177346 2.733169 4.179264 46 H 6.092738 4.227577 2.788824 2.170513 1.092475 47 H 6.849821 4.710394 3.514987 2.171189 1.092970 48 H 5.883211 4.241182 2.831669 2.175080 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535689 1.469421 4.229838 0.000000 21 C 4.722640 3.028463 2.502827 3.717663 1.403256 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428967 2.800872 24 C 5.545534 4.944616 3.764685 2.452354 2.425358 25 C 4.162004 3.764152 2.486932 3.718282 1.402677 26 C 3.865287 6.247869 5.755894 10.289683 6.762627 27 C 4.871916 7.235858 6.549789 10.518397 7.364812 28 C 6.126699 8.529251 7.902807 11.852373 8.744545 29 C 6.579278 8.992596 8.553131 12.906214 9.546102 30 C 5.875529 8.224682 7.967883 12.730211 9.097208 31 C 4.534463 6.863074 6.616162 11.491182 7.769883 32 H 6.779120 7.959183 7.076926 8.932436 7.177231 33 H 5.731350 7.622710 7.225777 11.308427 8.093563 34 H 2.422305 4.171979 3.156879 7.099372 3.771115 35 H 2.119458 4.264777 4.333221 9.802708 5.702972 36 H 3.491659 1.080610 2.216078 6.607649 2.940788 37 H 4.828988 2.741356 2.729880 4.583012 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187516 5.883573 4.634032 2.675963 3.408639 40 H 3.784651 4.035374 2.687916 4.592329 2.152667 41 H 4.887850 7.130346 6.268553 9.751444 6.896691 42 H 7.643344 10.059216 9.629360 13.923129 10.616101 43 H 6.521977 8.787892 8.672039 13.626734 9.876216 44 H 3.379325 5.139164 5.008474 9.884896 6.130415 45 H 2.557005 3.927599 3.540482 8.132472 4.485899 46 H 2.766966 4.795882 4.187360 8.573616 5.083731 47 H 2.690364 4.482011 4.395351 9.436043 5.582107 48 H 3.436368 5.706794 5.403097 10.241358 6.526061 21 22 23 24 25 21 C 0.000000 22 C 1.385189 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036103 9.076944 9.030515 7.921746 6.711688 27 C 8.697520 9.604569 9.358078 8.135696 7.051829 28 C 10.080762 10.987755 10.716408 9.471818 8.412615 29 C 10.846400 11.853073 11.707763 10.517456 9.376811 30 C 10.332241 11.439095 11.456815 10.361063 9.131147 31 C 8.978964 10.109846 10.189426 9.146385 7.884607 32 H 7.953494 8.405707 8.138012 7.374172 6.863353 33 H 9.106186 10.073674 10.139033 9.241066 8.182262 34 H 5.102347 5.998101 5.845658 4.729255 3.534876 35 H 6.804446 8.074368 8.403124 7.546237 6.171274 36 H 2.932161 4.252795 5.275739 5.289122 4.292072 37 H 1.085000 2.132873 3.389719 3.875524 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411398 2.159016 1.084780 2.148232 40 H 3.397888 3.874553 3.394826 2.142659 1.084191 41 H 8.246793 9.039210 8.661631 7.387484 6.404948 42 H 11.923443 12.919002 12.744597 11.533573 10.414939 43 H 11.065235 12.224287 12.324733 11.274509 10.011872 44 H 7.094935 8.253668 8.566933 7.790804 6.554440 45 H 5.426288 6.526780 6.825512 6.107120 4.917402 46 H 6.440463 7.428099 7.307372 6.150534 4.919938 47 H 6.779502 7.936376 8.091973 7.127372 5.814971 48 H 7.831844 8.934894 8.934884 7.822118 6.539905 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410273 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396932 1.385698 32 H 5.625996 5.614211 6.433198 7.194534 7.204451 33 H 3.176317 3.711957 4.125879 4.112306 3.624227 34 H 3.195793 3.611687 4.996595 5.879334 5.635597 35 H 2.766440 4.044179 5.002284 5.060126 4.107031 36 H 7.302164 8.312184 9.600523 10.033467 9.221000 37 H 8.340599 9.143457 10.514104 11.166344 10.527689 38 H 10.055290 10.628593 12.014156 12.850223 12.390135 39 H 8.143763 8.172652 9.454006 10.591799 10.577426 40 H 5.892784 6.116250 7.454011 8.466864 8.313121 41 H 2.147814 1.082752 2.148048 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746294 3.997796 4.938702 4.996674 4.060865 45 H 3.463084 4.490849 5.717364 6.142744 5.438357 46 H 3.324175 3.653330 4.731672 5.436117 5.219451 47 H 4.007232 4.726326 5.636804 5.956641 5.402031 48 H 2.666373 3.192238 3.926185 4.231805 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469407 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434858 5.044014 4.993967 0.000000 35 H 2.835629 7.123654 4.774155 3.473891 0.000000 36 H 7.861283 8.764165 8.543539 5.214789 5.207965 37 H 9.150649 8.408942 9.278474 5.630713 6.818248 38 H 11.044633 9.160993 10.911526 7.021596 8.942628 39 H 9.440456 7.427876 9.520346 5.018661 8.083985 40 H 7.126350 6.498513 7.599650 2.751370 5.630532 41 H 3.369672 5.279294 4.275116 3.172771 4.523960 42 H 3.390752 7.975402 4.879373 6.933498 6.066884 43 H 2.136528 7.992392 4.119441 6.556798 4.579399 44 H 2.813780 5.156425 2.672516 3.645160 2.555717 45 H 4.109721 4.603870 3.784594 2.558789 3.023242 46 H 4.246719 7.427920 6.272355 2.645050 3.063049 47 H 4.425815 8.602357 6.839907 3.872960 2.511970 48 H 3.061887 7.887096 5.750262 3.741008 2.475624 36 37 38 39 40 36 H 0.000000 37 H 2.312097 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303054 4.960268 4.307109 0.000000 40 H 4.764328 4.301391 4.959176 2.472163 0.000000 41 H 8.207376 8.803437 10.084958 7.322842 5.424611 42 H 11.096211 12.249383 13.921540 11.566282 9.484640 43 H 9.735236 11.177748 13.144253 11.542865 9.235225 44 H 6.030021 7.106970 9.060924 8.305938 6.113267 45 H 4.832939 5.529082 7.345058 6.678240 4.606670 46 H 5.806793 6.876031 8.452964 6.377265 4.041491 47 H 5.372119 6.964916 8.865003 7.546085 5.158748 48 H 6.702944 8.111823 9.923888 8.087099 5.702613 41 42 43 44 45 41 H 0.000000 42 H 4.291487 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483075 5.997125 4.539391 0.000000 45 H 4.566415 7.202124 6.090186 1.771736 0.000000 46 H 3.494470 6.390167 6.053962 4.766579 4.410885 47 H 4.896052 6.869611 5.980937 4.904246 4.824947 48 H 3.557459 5.127818 4.538179 4.413578 4.739246 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770806 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293038 0.0722041 0.0655539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1518568693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000006 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2863 2404. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000151 0.000000830 0.000000301 2 9 0.000000606 0.000000996 0.000000946 3 9 -0.000000513 0.000000300 -0.000000193 4 8 0.000000148 -0.000000076 -0.000000259 5 7 0.000000890 0.000000075 -0.000000025 6 7 0.000000686 -0.000000331 0.000000200 7 7 0.000001182 -0.000000419 0.000000356 8 7 -0.000000471 0.000000020 -0.000000085 9 7 -0.000000525 -0.000002115 -0.000001254 10 6 0.000001130 -0.000001130 0.000000291 11 6 0.000000898 -0.000000372 0.000000748 12 6 0.000000301 -0.000000158 0.000000236 13 6 -0.000000025 0.000000726 -0.000000302 14 6 -0.000000109 0.000000607 0.000000041 15 6 -0.000000359 0.000000816 0.000000027 16 6 0.000000151 0.000000525 0.000000367 17 6 0.000000184 0.000000361 0.000000173 18 6 -0.000000082 -0.000000032 -0.000000153 19 6 -0.000000007 -0.000001798 -0.000000721 20 6 -0.000000072 -0.000000474 -0.000000157 21 6 -0.000000086 -0.000000562 -0.000000695 22 6 0.000000216 -0.000001145 -0.000000585 23 6 -0.000000586 -0.000001216 -0.000000849 24 6 -0.000000459 -0.000001209 -0.000000696 25 6 -0.000000688 -0.000000621 -0.000000487 26 6 -0.000000496 0.000000495 0.000000357 27 6 -0.000000124 0.000000413 -0.000000222 28 6 -0.000000344 0.000000371 0.000000368 29 6 -0.000000144 0.000000987 0.000000241 30 6 0.000000164 0.000001118 0.000000251 31 6 -0.000000136 0.000000771 0.000000877 32 1 0.000001157 -0.000001136 0.000000025 33 1 0.000000930 0.000000151 0.000000574 34 1 -0.000000386 -0.000000471 0.000000425 35 1 -0.000000118 0.000001015 0.000000342 36 1 0.000000125 0.000000360 0.000000178 37 1 0.000000158 -0.000000381 -0.000000143 38 1 0.000000146 -0.000001176 -0.000000521 39 1 -0.000000702 -0.000001380 -0.000000909 40 1 -0.000000639 -0.000000607 -0.000000623 41 1 -0.000000394 0.000000030 -0.000000313 42 1 -0.000000218 0.000001005 0.000000359 43 1 0.000000167 0.000001400 0.000000754 44 1 0.000000578 0.000000657 0.000000475 45 1 0.000000752 -0.000000003 0.000000345 46 1 -0.000000974 0.000000584 -0.000000277 47 1 -0.000001004 0.000001048 0.000000067 48 1 -0.000000756 0.000001149 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000952 RMS 0.000000155 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -1.25D-10 DEPred=-6.61D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.06D-04 DXMaxT set to 7.64D-02 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00185 0.00274 0.00309 0.00396 0.00654 Eigenvalues --- 0.00808 0.00950 0.01252 0.01347 0.01620 Eigenvalues --- 0.01794 0.01891 0.02043 0.02067 0.02083 Eigenvalues --- 0.02128 0.02137 0.02171 0.02173 0.02176 Eigenvalues --- 0.02186 0.02202 0.02207 0.02209 0.02228 Eigenvalues --- 0.02236 0.02253 0.02259 0.02282 0.02424 Eigenvalues --- 0.02484 0.02504 0.03092 0.04523 0.04596 Eigenvalues --- 0.04918 0.05123 0.05428 0.05534 0.05590 Eigenvalues --- 0.05612 0.05917 0.06495 0.06580 0.06984 Eigenvalues --- 0.07388 0.08464 0.08536 0.09714 0.12679 Eigenvalues --- 0.15065 0.15566 0.15758 0.15865 0.15954 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16016 0.16043 0.16170 0.16830 0.18248 Eigenvalues --- 0.19007 0.19433 0.20611 0.22021 0.22154 Eigenvalues --- 0.22595 0.22910 0.23312 0.23353 0.23883 Eigenvalues --- 0.24130 0.24315 0.24648 0.24953 0.25006 Eigenvalues --- 0.25045 0.25179 0.25759 0.25885 0.26776 Eigenvalues --- 0.27786 0.28983 0.29363 0.29446 0.30856 Eigenvalues --- 0.31727 0.33363 0.34194 0.34470 0.34546 Eigenvalues --- 0.34570 0.34700 0.34792 0.34842 0.35325 Eigenvalues --- 0.35414 0.35449 0.35476 0.35489 0.35494 Eigenvalues --- 0.35671 0.35862 0.35960 0.36222 0.36381 Eigenvalues --- 0.39820 0.40144 0.40974 0.41665 0.42326 Eigenvalues --- 0.42903 0.43762 0.45360 0.45920 0.46597 Eigenvalues --- 0.46766 0.46825 0.47088 0.47582 0.47673 Eigenvalues --- 0.47866 0.48003 0.50257 0.51393 0.52144 Eigenvalues --- 0.52475 0.54137 0.54489 0.56873 0.59267 Eigenvalues --- 0.62774 0.67498 1.25933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.25418113D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85046171D-03 Quartic linear search produced a step of -0.02607. Iteration 1 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 -0.00000 0.00000 0.00000 3.24011 R3 2.55938 -0.00000 -0.00000 -0.00000 -0.00000 2.55938 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84825 0.00000 0.00000 0.00000 0.00000 1.84825 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 -0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 -0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 -0.00000 0.00000 0.00000 2.49910 R13 2.46630 -0.00000 -0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 -0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 -0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 -0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 -0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 -0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 -0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 -0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 -0.00000 -0.00000 -0.00000 2.65177 R34 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 -0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 -0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 -0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 -0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 -0.00000 0.00000 0.00000 2.61980 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 -0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 -0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 -0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 -0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 -0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14613 A14 2.20850 0.00000 -0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89690 -0.00000 -0.00000 0.00000 0.00000 1.89690 A17 1.85927 -0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 -0.00000 -0.00000 0.00000 0.00000 1.92896 A19 1.91186 -0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 0.00000 -0.00000 0.00000 0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 0.00000 1.91725 A22 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 0.00000 -0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 -0.00000 -0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 0.00000 -0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 0.00000 -0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 -0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 -0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 0.00000 -0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15682 -0.00000 -0.00000 0.00000 0.00000 2.15682 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 -0.00000 -0.00000 -0.00000 2.24940 A45 1.98955 0.00000 -0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 -0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 -0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 -0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 -0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 -0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.331688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965496 7.979803 6.699711 2 9 0 -1.992302 10.817553 2.789953 3 9 0 2.392317 9.343744 -0.040627 4 8 0 1.083744 8.428022 4.481590 5 7 0 1.110685 11.215304 5.090254 6 7 0 2.126721 10.941875 5.936900 7 7 0 2.679287 12.653632 4.564460 8 7 0 -0.489477 7.380062 6.492421 9 7 0 3.766418 4.199185 11.971767 10 6 0 3.039820 11.829197 5.581802 11 6 0 1.457600 12.233521 4.281793 12 6 0 -0.109569 10.439128 5.114534 13 6 0 -0.053051 9.196326 4.183065 14 6 0 -1.352610 8.344859 4.380030 15 6 0 -1.370229 7.119805 3.456185 16 6 0 -1.475511 7.895922 5.810564 17 6 0 -2.183674 7.277708 8.054569 18 6 0 -0.864120 7.030260 7.772278 19 6 0 2.981140 4.681229 11.261777 20 6 0 0.123519 6.433290 8.681890 21 6 0 -0.110668 6.362368 10.063647 22 6 0 0.819957 5.786409 10.912741 23 6 0 2.016237 5.273106 10.389658 24 6 0 2.265793 5.345147 9.011991 25 6 0 1.325331 5.920517 8.171779 26 6 0 0.072419 9.645728 2.731194 27 6 0 1.188939 9.284079 1.975291 28 6 0 1.303897 9.708455 0.660218 29 6 0 0.340390 10.492297 0.044439 30 6 0 -0.778140 10.860165 0.785755 31 6 0 -0.890998 10.436041 2.100115 32 1 0 3.998022 11.886363 6.081010 33 1 0 0.798191 12.634458 3.524755 34 1 0 0.897267 7.979432 5.330461 35 1 0 -2.210769 8.980028 4.144366 36 1 0 -2.733869 7.070128 8.961164 37 1 0 -1.020751 6.775661 10.485742 38 1 0 0.630740 5.739042 11.979695 39 1 0 3.190674 4.948088 8.607411 40 1 0 1.513777 5.969361 7.105209 41 1 0 1.961274 8.671022 2.422516 42 1 0 0.463666 10.805041 -0.986294 43 1 0 -1.564408 11.471553 0.356847 44 1 0 -0.941918 11.087651 4.836920 45 1 0 -0.251052 10.115322 6.147008 46 1 0 -0.490837 6.496987 3.635824 47 1 0 -2.265882 6.520292 3.637770 48 1 0 -1.371852 7.427842 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928097 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638675 4.246593 4.795973 0.000000 5 N 5.447391 3.883055 5.609925 2.853093 0.000000 6 N 5.940238 5.185082 6.193173 3.086290 1.350518 7 N 7.633319 5.323890 5.678428 4.517566 2.192204 8 N 2.556038 5.270967 7.405505 2.759835 4.385849 9 N 9.349135 12.699266 13.139721 9.010137 10.180082 10 C 7.220206 5.842952 6.181298 4.074885 2.083277 11 C 6.595773 4.016513 5.282787 3.829035 1.345632 12 C 4.088690 3.015221 5.833951 2.422635 1.446395 13 C 4.036803 2.886145 4.882738 1.404176 2.500709 14 C 2.848787 3.008615 5.879155 2.439888 3.848597 15 C 3.715499 3.808436 5.597352 2.963928 5.059469 16 C 1.737146 4.234039 7.161893 2.932420 4.269139 17 C 1.714592 6.346913 9.525776 4.976487 5.928291 18 C 2.543190 6.359241 8.774855 4.071430 5.348617 19 C 8.188744 11.582806 12.240510 7.975557 9.180437 20 C 3.982807 7.642865 9.471035 4.748001 6.061519 21 C 4.699171 8.734749 10.828199 6.070660 7.055305 22 C 6.073734 9.959964 11.623391 6.957543 7.966101 23 C 6.764583 10.225693 11.202785 6.762271 8.013328 24 C 6.297177 9.316242 9.897206 5.605881 7.153533 25 C 4.981851 7.996981 8.961058 4.468047 6.129979 26 C 5.268146 2.374805 3.627136 2.359972 3.017735 27 C 6.424999 3.624294 2.348533 2.650553 3.665890 28 C 7.595487 4.078087 1.344938 4.036193 4.683283 29 C 7.844371 3.617332 2.353043 4.949961 5.155225 30 C 6.932235 2.343676 3.610296 4.800117 4.714074 31 C 5.611856 1.354363 4.068912 3.688247 3.681700 32 H 8.008407 6.917904 6.820385 4.797008 3.125481 33 H 6.775803 3.409975 5.107052 4.323329 2.135987 34 H 4.098266 4.781079 5.739783 0.978054 3.251786 35 H 2.846024 2.293177 6.231762 3.357416 4.113784 36 H 2.448536 7.257889 10.605628 6.040251 6.851790 37 H 4.423350 8.746769 11.359953 6.573358 7.305117 38 H 6.769945 10.822337 12.672221 7.978560 8.813863 39 H 7.122433 9.754829 9.733845 5.794092 7.481627 40 H 4.926479 7.376922 7.951180 3.621232 5.634043 41 H 6.560888 4.513687 2.589484 2.251420 3.783345 42 H 8.877827 4.504662 2.597954 5.994370 6.124654 43 H 7.374774 2.555546 4.510125 5.769687 5.443062 44 H 4.150130 2.316535 6.160260 3.362022 2.072113 45 H 3.497732 3.846414 6.772707 2.720713 2.044754 46 H 4.208335 4.651579 5.471096 2.631258 5.190641 47 H 3.463397 4.388632 6.572769 3.946069 5.962722 48 H 4.611382 3.467151 4.882054 3.366140 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447375 0.000000 9 N 9.196309 11.292818 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978812 0.000000 11 C 2.203509 1.322465 5.677504 11.358561 2.087324 12 C 2.435166 3.603377 3.376506 10.048971 3.474087 13 C 3.297618 4.423132 2.970254 10.011176 4.295849 14 C 4.612383 5.903875 2.477504 10.051146 5.733961 15 C 5.743764 6.946229 3.172095 10.364859 6.793022 16 C 4.719096 6.438239 1.305107 8.894049 5.992595 17 C 6.040708 8.045484 2.306748 7.760499 7.356325 18 C 5.254948 7.380254 1.378678 6.862403 6.562677 19 C 8.263174 10.416544 6.486574 1.163234 9.130115 20 C 5.645807 7.885293 2.462908 5.393073 6.872494 21 C 6.558036 8.809365 3.732674 4.832399 7.739427 22 C 7.283231 9.535016 4.877865 3.510335 8.358348 23 C 7.209314 9.425749 5.089826 2.592202 8.194238 24 C 6.387402 8.565365 4.252132 3.510752 7.376193 25 C 5.554363 7.757628 2.871244 4.833405 6.675324 26 C 4.022027 4.382249 4.426714 11.344543 4.658215 27 C 4.395687 4.503201 5.181392 11.507783 4.786471 28 C 5.481034 5.080243 6.530865 12.820578 5.633201 29 C 6.173669 5.529231 7.207715 13.914097 6.303698 30 C 5.914320 5.426687 6.690327 13.789435 6.206279 31 C 4.907485 4.872129 5.365871 12.571372 5.432711 32 H 2.101094 2.151207 6.372884 9.687485 1.081956 33 H 3.232378 2.149389 6.170398 12.301066 3.147187 34 H 3.264260 5.060682 1.905900 8.162674 4.412980 35 H 5.086830 6.130619 3.322062 10.947668 6.144320 36 H 6.911001 8.933576 3.350828 7.717498 8.210013 37 H 6.925019 9.127015 4.073594 5.635910 8.128658 38 H 8.113126 10.343782 5.835924 3.493380 9.155692 39 H 6.647490 8.716788 4.891952 3.494457 7.518426 40 H 5.144564 7.245226 2.525591 5.647239 6.243977 41 H 4.187486 4.578717 4.923097 10.697854 4.595477 42 H 7.121453 6.255968 8.280709 14.914988 7.129189 43 H 6.711332 6.091819 7.452586 14.704129 6.973304 44 H 3.263089 3.954700 4.085536 10.978408 4.118127 45 H 2.526092 4.187405 2.767274 9.223262 3.753220 46 H 5.648326 6.986868 2.989978 9.638053 6.684671 47 H 6.643143 7.932926 3.470425 10.546644 7.753335 48 H 6.086293 6.954982 4.179111 11.326758 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393577 1.554151 0.000000 14 C 4.798815 2.543739 1.566093 0.000000 15 C 5.901554 3.918838 2.564226 1.534457 0.000000 16 C 5.454818 2.969537 2.522538 1.504352 2.481238 17 C 7.214763 4.789603 4.817593 3.915574 4.672447 18 C 6.681901 4.387862 4.269910 3.670714 4.346587 19 C 10.396079 8.971872 8.927518 8.919754 9.263278 20 C 7.401575 5.369088 5.282517 4.933463 5.478191 21 C 8.388071 6.411997 6.528085 6.146234 6.768955 22 C 9.270453 7.492064 7.594617 7.344523 7.885117 23 C 9.277148 7.683344 7.628592 7.543237 7.934198 24 C 8.395097 6.839676 6.597511 6.598953 6.872921 25 C 7.416435 5.641235 5.342350 5.237000 5.562478 26 C 3.319602 2.518513 1.525002 2.538037 2.997855 27 C 3.753843 3.588189 2.534660 3.622758 3.664214 28 C 4.417623 4.729978 3.809728 4.770055 4.655050 29 C 4.715421 5.090299 4.354602 5.125923 5.093126 30 C 4.371146 4.400293 3.851730 4.424431 4.633796 31 C 3.675128 3.114058 2.564708 3.127961 3.614694 32 H 3.132323 4.461040 5.220123 6.638136 7.643814 33 H 1.081054 2.858478 3.602601 4.874228 5.926056 34 H 4.417121 2.666543 1.923656 2.469575 3.064866 35 H 4.905205 2.735916 2.168878 1.093349 2.154189 36 H 8.131762 5.747493 5.876882 4.951727 5.671575 37 H 8.626670 6.565145 6.820543 6.312863 7.046647 38 H 10.105427 8.352803 8.556158 8.275196 8.863442 39 H 8.648240 7.296803 6.938597 7.074620 7.214799 40 H 6.871283 5.155275 4.626789 4.613650 4.791281 41 H 4.049938 3.829040 2.726349 3.862651 3.817547 42 H 5.548081 6.138615 5.438495 6.176471 6.056382 43 H 5.011819 5.081145 4.701149 5.099713 5.346150 44 H 2.716407 1.091080 2.189685 2.810752 4.222995 45 H 3.299286 1.091271 2.177345 2.733163 4.179259 46 H 6.092742 4.227579 2.788828 2.170513 1.092475 47 H 6.849823 4.710392 3.514986 2.171189 1.092970 48 H 5.883212 4.241178 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722637 3.028464 2.502827 3.717664 1.403255 22 C 5.979249 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206757 4.270214 1.428967 2.800871 24 C 5.545534 4.944614 3.764684 2.452355 2.425358 25 C 4.162004 3.764149 2.486931 3.718283 1.402677 26 C 3.865285 6.247864 5.755893 10.289692 6.762630 27 C 4.871918 7.235859 6.549794 10.518414 7.364821 28 C 6.126699 8.529250 7.902811 11.852392 8.744554 29 C 6.579274 8.992590 8.553130 12.906229 9.546106 30 C 5.875522 8.224669 7.967877 12.730219 9.097206 31 C 4.534455 6.863061 6.616154 11.491186 7.769879 32 H 6.779109 7.959146 7.076902 8.932432 7.177211 33 H 5.731349 7.622697 7.225771 11.308431 8.093560 34 H 2.422302 4.171975 3.156878 7.099379 3.771117 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216078 6.607647 2.940786 37 H 4.828984 2.741358 2.729879 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187517 5.883569 4.634031 2.675963 3.408639 40 H 3.784651 4.035369 2.687914 4.592331 2.152667 41 H 4.887856 7.130354 6.268565 9.751467 6.896706 42 H 7.643341 10.059210 9.629360 13.923146 10.616106 43 H 6.521968 8.787875 8.672030 13.626738 9.876211 44 H 3.379325 5.139153 5.008473 9.884908 6.130419 45 H 2.556996 3.927578 3.540475 8.132484 4.485899 46 H 2.766965 4.795887 4.187358 8.573608 5.083726 47 H 2.690368 4.482026 4.395357 9.436041 5.582110 48 H 3.436368 5.706800 5.403097 10.241351 6.526058 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036096 9.076941 9.030522 7.921761 6.711703 27 C 8.697521 9.604574 9.358093 8.135720 7.051852 28 C 10.080762 10.987759 10.716425 9.471843 8.412638 29 C 10.846396 11.853073 11.707774 10.517477 9.376830 30 C 10.332230 11.439088 11.456820 10.361077 9.131159 31 C 8.978951 10.109837 10.189427 9.146396 7.884616 32 H 7.953443 8.405662 8.138002 7.374197 6.863375 33 H 9.106165 10.073657 10.139035 9.241086 8.182280 34 H 5.102341 5.998097 5.845663 4.729269 3.534892 35 H 6.804443 8.074366 8.403125 7.546240 6.171277 36 H 2.932163 4.252795 5.275736 5.289117 4.292067 37 H 1.085001 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246800 9.039220 8.661652 7.387514 6.404977 42 H 11.923439 12.919003 12.744610 11.533595 10.414958 43 H 11.065220 12.224277 12.324734 11.274521 10.011881 44 H 7.094924 8.253663 8.566943 7.790827 6.554462 45 H 5.426272 6.526772 6.825521 6.107144 4.917425 46 H 6.440462 7.428096 7.307365 6.150521 4.919926 47 H 6.779512 7.936383 8.091972 7.127362 5.814961 48 H 7.831843 8.934892 8.934878 7.822108 6.539896 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396791 2.380910 2.724013 2.396933 1.385699 32 H 5.626017 5.614246 6.433240 7.194573 7.204480 33 H 3.176316 3.711948 4.125869 4.112302 3.624231 34 H 3.195795 3.611695 4.996603 5.879339 5.635598 35 H 2.766434 4.044174 5.002276 5.060116 4.107020 36 H 7.302157 8.312185 9.600522 10.033459 9.220985 37 H 8.340583 9.143449 10.514095 11.166329 10.527667 38 H 10.055282 10.628592 12.014156 12.850217 12.390122 39 H 8.143787 8.172685 9.454042 10.591830 10.577450 40 H 5.892808 6.116283 7.454044 8.466891 8.313142 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997792 4.938695 4.996663 4.060851 45 H 3.463082 4.490853 5.717366 6.142741 5.438350 46 H 3.324182 3.653340 4.731684 5.436128 5.219460 47 H 4.007229 4.726324 5.636800 5.956635 5.402024 48 H 2.666368 3.192229 3.926178 4.231802 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469426 0.000000 33 H 3.117049 4.163293 0.000000 34 H 4.434856 5.044018 4.993962 0.000000 35 H 2.835618 7.123655 4.774161 3.473888 0.000000 36 H 7.861268 8.764118 8.543522 5.214785 5.207964 37 H 9.150626 8.408865 9.278437 5.630700 6.818242 38 H 11.044618 9.160929 10.911499 7.021588 8.942625 39 H 9.440475 7.427932 9.520381 5.018682 8.083990 40 H 7.126368 6.498566 7.599686 2.751399 5.630536 41 H 3.369672 5.279331 4.275104 3.172783 4.523958 42 H 3.390752 7.975445 4.879368 6.933504 6.066873 43 H 2.136528 7.992418 4.119449 6.556797 4.579387 44 H 2.813768 5.156424 2.672521 3.645162 2.555717 45 H 4.109712 4.603865 3.784597 2.558791 3.023236 46 H 4.246725 7.427931 6.272358 2.645046 3.063049 47 H 4.425808 8.602362 6.839908 3.872958 2.511967 48 H 3.061887 7.887104 5.750262 3.741000 2.475624 36 37 38 39 40 36 H 0.000000 37 H 2.312104 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303048 4.960268 4.307108 0.000000 40 H 4.764321 4.301390 4.959176 2.472165 0.000000 41 H 8.207384 8.803436 10.084964 7.322881 5.424651 42 H 11.096203 12.249368 13.921535 11.566315 9.484669 43 H 9.735217 11.177722 13.144237 11.542886 9.235243 44 H 6.030006 7.106945 9.060911 8.305971 6.113302 45 H 4.832914 5.529049 7.345040 6.678276 4.606708 46 H 5.806800 6.876034 8.452964 6.377248 4.041471 47 H 5.372137 6.964933 8.865015 7.546069 5.158728 48 H 6.702954 8.111826 9.923887 8.087086 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483076 5.997113 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771737 0.000000 46 H 3.494481 6.390179 6.053970 4.766582 4.410883 47 H 4.896053 6.869605 5.980929 4.904244 4.824941 48 H 3.557449 5.127816 4.538182 4.413576 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1518492219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000001 0.000008 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3014 2547. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2721 2657. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 0.000000758 0.000000340 2 9 0.000000187 0.000001147 0.000000539 3 9 -0.000000562 0.000000291 -0.000000155 4 8 0.000000065 0.000000276 -0.000000729 5 7 0.000000912 -0.000000210 -0.000000016 6 7 0.000000793 -0.000000599 0.000000398 7 7 0.000001119 -0.000000603 0.000000205 8 7 -0.000000229 0.000000160 -0.000000227 9 7 -0.000000480 -0.000002037 -0.000001287 10 6 0.000000902 -0.000000916 0.000000137 11 6 0.000000985 0.000000008 0.000000690 12 6 0.000000469 0.000000117 0.000000433 13 6 0.000000002 0.000000695 0.000000064 14 6 -0.000000468 0.000000272 0.000000185 15 6 -0.000000563 0.000000865 0.000000086 16 6 -0.000000362 0.000000671 0.000000194 17 6 -0.000000046 0.000000508 0.000000127 18 6 -0.000000009 -0.000000104 -0.000000084 19 6 -0.000000101 -0.000001914 -0.000000705 20 6 -0.000000123 -0.000000528 -0.000000278 21 6 -0.000000054 -0.000000555 -0.000000368 22 6 -0.000000074 -0.000001060 -0.000000478 23 6 -0.000000443 -0.000001230 -0.000000889 24 6 -0.000000448 -0.000001127 -0.000000888 25 6 -0.000000445 -0.000000734 -0.000000564 26 6 0.000000071 0.000000421 0.000000437 27 6 -0.000000287 0.000000321 0.000000048 28 6 -0.000000272 0.000000475 0.000000099 29 6 -0.000000225 0.000000871 0.000000397 30 6 0.000000051 0.000001109 0.000000523 31 6 0.000000163 0.000001105 0.000000415 32 1 0.000001101 -0.000001220 -0.000000003 33 1 0.000000966 0.000000115 0.000000571 34 1 -0.000000219 -0.000000503 0.000000352 35 1 -0.000000079 0.000000875 0.000000493 36 1 0.000000044 0.000000290 0.000000199 37 1 0.000000166 -0.000000432 -0.000000092 38 1 0.000000082 -0.000001182 -0.000000480 39 1 -0.000000622 -0.000001374 -0.000000960 40 1 -0.000000550 -0.000000608 -0.000000594 41 1 -0.000000331 -0.000000063 -0.000000158 42 1 -0.000000205 0.000000996 0.000000370 43 1 0.000000191 0.000001397 0.000000741 44 1 0.000000774 0.000000461 0.000000677 45 1 0.000000648 0.000000107 0.000000372 46 1 -0.000000902 0.000000562 -0.000000267 47 1 -0.000000869 0.000001079 0.000000035 48 1 -0.000000770 0.000001048 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000620 RMS 0.000000105 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= 2.73D-12 DEPred=-2.33D-11 R=-1.17D-01 Trust test=-1.17D-01 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00185 0.00271 0.00307 0.00389 0.00641 Eigenvalues --- 0.00806 0.00946 0.01232 0.01363 0.01619 Eigenvalues --- 0.01795 0.01891 0.02043 0.02067 0.02080 Eigenvalues --- 0.02128 0.02137 0.02172 0.02174 0.02178 Eigenvalues --- 0.02187 0.02202 0.02207 0.02209 0.02228 Eigenvalues --- 0.02235 0.02253 0.02258 0.02284 0.02415 Eigenvalues --- 0.02484 0.02504 0.03110 0.04527 0.04615 Eigenvalues --- 0.04909 0.05107 0.05434 0.05535 0.05607 Eigenvalues --- 0.05717 0.05914 0.06376 0.06589 0.07006 Eigenvalues --- 0.07399 0.08431 0.08542 0.09728 0.12669 Eigenvalues --- 0.15000 0.15520 0.15759 0.15867 0.15955 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16015 0.16044 0.16153 0.16831 0.18271 Eigenvalues --- 0.18883 0.19368 0.20685 0.21990 0.22050 Eigenvalues --- 0.22511 0.22904 0.23326 0.23391 0.23898 Eigenvalues --- 0.24146 0.24422 0.24656 0.24953 0.25008 Eigenvalues --- 0.25046 0.25232 0.25768 0.25867 0.27060 Eigenvalues --- 0.27846 0.28886 0.29386 0.29558 0.30813 Eigenvalues --- 0.31664 0.33347 0.34232 0.34467 0.34551 Eigenvalues --- 0.34565 0.34698 0.34768 0.34816 0.35325 Eigenvalues --- 0.35415 0.35449 0.35470 0.35489 0.35493 Eigenvalues --- 0.35671 0.35861 0.35959 0.36267 0.36367 Eigenvalues --- 0.39818 0.40101 0.41036 0.41673 0.42323 Eigenvalues --- 0.42905 0.43878 0.45363 0.45819 0.46591 Eigenvalues --- 0.46767 0.46811 0.47091 0.47540 0.47657 Eigenvalues --- 0.47879 0.48004 0.49878 0.51367 0.52170 Eigenvalues --- 0.52479 0.54082 0.54657 0.57020 0.59259 Eigenvalues --- 0.62828 0.67535 1.26012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.16816346D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84521026D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55938 0.00000 0.00000 0.00000 0.00000 2.55938 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84825 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 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-0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.278020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965505 7.979797 6.699713 2 9 0 -1.992305 10.817559 2.789948 3 9 0 2.392319 9.343736 -0.040617 4 8 0 1.083736 8.428023 4.481590 5 7 0 1.110689 11.215300 5.090252 6 7 0 2.126723 10.941871 5.936900 7 7 0 2.679301 12.653612 4.564445 8 7 0 -0.489483 7.380067 6.492423 9 7 0 3.766430 4.199202 11.971763 10 6 0 3.039828 11.829183 5.581794 11 6 0 1.457611 12.233508 4.281783 12 6 0 -0.109569 10.439130 5.114538 13 6 0 -0.053058 9.196329 4.183068 14 6 0 -1.352619 8.344863 4.380034 15 6 0 -1.370239 7.119810 3.456188 16 6 0 -1.475518 7.895925 5.810567 17 6 0 -2.183680 7.277702 8.054570 18 6 0 -0.864124 7.030259 7.772279 19 6 0 2.981149 4.681241 11.261773 20 6 0 0.123516 6.433291 8.681890 21 6 0 -0.110680 6.362343 10.063643 22 6 0 0.819947 5.786387 10.912736 23 6 0 2.016241 5.273114 10.389656 24 6 0 2.265808 5.345181 9.011992 25 6 0 1.325342 5.920547 8.171781 26 6 0 0.072415 9.645731 2.731198 27 6 0 1.188935 9.284077 1.975299 28 6 0 1.303899 9.708452 0.660226 29 6 0 0.340396 10.492296 0.044443 30 6 0 -0.778135 10.860168 0.785755 31 6 0 -0.890998 10.436045 2.100116 32 1 0 3.998032 11.886346 6.081001 33 1 0 0.798206 12.634440 3.524739 34 1 0 0.897260 7.979431 5.330462 35 1 0 -2.210778 8.980032 4.144372 36 1 0 -2.733875 7.070116 8.961163 37 1 0 -1.020774 6.775612 10.485738 38 1 0 0.630722 5.738999 11.979688 39 1 0 3.190700 4.948145 8.607413 40 1 0 1.513796 5.969411 7.105212 41 1 0 1.961268 8.671018 2.422526 42 1 0 0.463676 10.805038 -0.986290 43 1 0 -1.564400 11.471557 0.356844 44 1 0 -0.941917 11.087657 4.836929 45 1 0 -0.251047 10.115324 6.147013 46 1 0 -0.490846 6.496992 3.635824 47 1 0 -2.265891 6.520296 3.637774 48 1 0 -1.371865 7.427848 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928111 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638677 4.246595 4.795965 0.000000 5 N 5.447403 3.883062 5.609914 2.853088 0.000000 6 N 5.940248 5.185090 6.193165 3.086290 1.350518 7 N 7.633332 5.323893 5.678400 4.517555 2.192204 8 N 2.556038 5.270972 7.405497 2.759832 4.385845 9 N 9.349136 12.699268 13.139698 9.010131 10.180068 10 C 7.220218 5.842957 6.181279 4.074879 2.083277 11 C 6.595786 4.016516 5.282764 3.829024 1.345632 12 C 4.088700 3.015231 5.833948 2.422634 1.446395 13 C 4.036806 2.886148 4.882736 1.404176 2.500707 14 C 2.848787 3.008620 5.879155 2.439889 3.848598 15 C 3.715496 3.808437 5.597351 2.963927 5.059467 16 C 1.737146 4.234047 7.161890 2.932421 4.269142 17 C 1.714592 6.346925 9.525771 4.976488 5.928299 18 C 2.543190 6.359249 8.774846 4.071429 5.348618 19 C 8.188745 11.582809 12.240490 7.975552 9.180425 20 C 3.982807 7.642872 9.471023 4.747999 6.061516 21 C 4.699171 8.734764 10.828194 6.070666 7.055321 22 C 6.073734 9.959976 11.623382 6.957546 7.966112 23 C 6.764584 10.225696 11.202766 6.762266 8.013318 24 C 6.297179 9.316237 9.897179 5.605867 7.153505 25 C 4.981853 7.996976 8.961034 4.468032 6.129951 26 C 5.268150 2.374806 3.627136 2.359970 3.017730 27 C 6.424999 3.624295 2.348533 2.650546 3.665880 28 C 7.595490 4.078087 1.344938 4.036186 4.683274 29 C 7.844377 3.617332 2.353043 4.949955 5.155218 30 C 6.932245 2.343675 3.610296 4.800113 4.714071 31 C 5.611866 1.354363 4.068912 3.688245 3.681699 32 H 8.008419 6.917909 6.820365 4.797003 3.125481 33 H 6.775816 3.409974 5.107025 4.323314 2.135986 34 H 4.098268 4.781085 5.739775 0.978054 3.251784 35 H 2.846024 2.293186 6.231766 3.357418 4.113789 36 H 2.448535 7.257902 10.605624 6.040251 6.851801 37 H 4.423349 8.746793 11.359956 6.573372 7.305151 38 H 6.769945 10.822355 12.672217 7.978567 8.813885 39 H 7.122435 9.754817 9.733809 5.794071 7.481583 40 H 4.926481 7.376909 7.951147 3.621203 5.633995 41 H 6.560884 4.513688 2.589484 2.251411 3.783333 42 H 8.877833 4.504662 2.597954 5.994363 6.124648 43 H 7.374787 2.555545 4.510125 5.769685 5.443062 44 H 4.150141 2.316549 6.160263 3.362022 2.072114 45 H 3.497747 3.846427 6.772702 2.720711 2.044753 46 H 4.208333 4.651579 5.471088 2.631256 5.190636 47 H 3.463390 4.388636 6.572769 3.946067 5.962721 48 H 4.611378 3.467148 4.882057 3.366141 5.263400 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454165 6.447369 0.000000 9 N 9.196293 11.292797 7.632422 0.000000 10 C 1.321811 1.358183 5.751514 9.978791 0.000000 11 C 2.203509 1.322465 5.677498 11.358544 2.087324 12 C 2.435166 3.603377 3.376502 10.048961 3.474087 13 C 3.297619 4.423126 2.970251 10.011170 4.295847 14 C 4.612386 5.903872 2.477504 10.051145 5.733961 15 C 5.743765 6.946220 3.172095 10.364860 6.793018 16 C 4.719099 6.438240 1.305107 8.894050 5.992596 17 C 6.040715 8.045494 2.306748 7.760500 7.356334 18 C 5.254949 7.380255 1.378678 6.862404 6.562678 19 C 8.263159 10.416526 6.486574 1.163234 9.130098 20 C 5.645804 7.885289 2.462909 5.393073 6.872490 21 C 6.558053 8.809384 3.732676 4.832399 7.739446 22 C 7.283242 9.535029 4.877867 3.510336 8.358361 23 C 7.209302 9.425735 5.089826 2.592202 8.194224 24 C 6.387368 8.565326 4.252130 3.510752 7.376154 25 C 5.554332 7.757593 2.871242 4.833405 6.675289 26 C 4.022026 4.382237 4.426711 11.344534 4.658208 27 C 4.395681 4.503180 5.181385 11.507768 4.786457 28 C 5.481027 5.080219 6.530859 12.820560 5.633186 29 C 6.173665 5.529211 7.207712 13.914083 6.303686 30 C 5.914319 5.426675 6.690327 13.789427 6.206272 31 C 4.907486 4.872120 5.365872 12.571367 5.432707 32 H 2.101094 2.151207 6.372880 9.687461 1.081956 33 H 3.232378 2.149390 6.170391 12.301049 3.147187 34 H 3.264261 5.060674 1.905898 8.162668 4.412976 35 H 5.086835 6.130622 3.322061 10.947667 6.144323 36 H 6.911010 8.933590 3.350828 7.717501 8.210025 37 H 6.925055 9.127056 4.073598 5.635910 8.128699 38 H 8.113149 10.343809 5.835927 3.493380 9.155719 39 H 6.647438 8.716727 4.891950 3.494458 7.518365 40 H 5.144511 7.245167 2.525587 5.647239 6.243917 41 H 4.187478 4.578694 4.923087 10.697835 4.595462 42 H 7.121448 6.255947 8.280706 14.914972 7.129177 43 H 6.711333 6.091811 7.452588 14.704123 6.973300 44 H 3.263087 3.954704 4.085533 10.978397 4.118128 45 H 2.526087 4.187406 2.767271 9.223250 3.753218 46 H 5.648325 6.986855 2.989980 9.638056 6.684663 47 H 6.643144 7.932919 3.470425 10.546646 7.753332 48 H 6.086294 6.954972 4.179112 11.326760 6.993496 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798813 2.543742 1.566094 0.000000 15 C 5.901546 3.918839 2.564226 1.534457 0.000000 16 C 5.454819 2.969540 2.522538 1.504352 2.481237 17 C 7.214772 4.789609 4.817594 3.915573 4.672444 18 C 6.681902 4.387863 4.269909 3.670713 4.346586 19 C 10.396065 8.971863 8.927513 8.919754 9.263280 20 C 7.401572 5.369086 5.282514 4.933462 5.478190 21 C 8.388089 6.412008 6.528091 6.146236 6.768952 22 C 9.270465 7.492070 7.594621 7.344524 7.885115 23 C 9.277136 7.683337 7.628587 7.543237 7.934198 24 C 8.395064 6.839655 6.597498 6.598950 6.872925 25 C 7.416404 5.641214 5.342337 5.236996 5.562482 26 C 3.319589 2.518513 1.525002 2.538038 2.997855 27 C 3.753824 3.588186 2.534658 3.622758 3.664213 28 C 4.417602 4.729976 3.809727 4.770056 4.655050 29 C 4.715404 5.090300 4.354601 5.125926 5.093127 30 C 4.371136 4.400296 3.851731 4.424435 4.633797 31 C 3.675120 3.114062 2.564709 3.127965 3.614696 32 H 3.132323 4.461039 5.220121 6.638137 7.643811 33 H 1.081054 2.858479 3.602590 4.874223 5.926045 34 H 4.417114 2.666543 1.923657 2.469577 3.064866 35 H 4.905208 2.735922 2.168879 1.093349 2.154189 36 H 8.131775 5.747501 5.876883 4.951726 5.671571 37 H 8.626707 6.565170 6.820557 6.312867 7.046642 38 H 10.105451 8.352817 8.556165 8.275199 8.863438 39 H 8.648189 7.296771 6.938577 7.074615 7.214805 40 H 6.871231 5.155239 4.626765 4.613644 4.791289 41 H 4.049918 3.829035 2.726347 3.862649 3.817544 42 H 5.548065 6.138615 5.438495 6.176473 6.056382 43 H 5.011812 5.081150 4.701150 5.099718 5.346152 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177345 2.733169 4.179263 46 H 6.092730 4.227579 2.788827 2.170513 1.092475 47 H 6.849818 4.710395 3.514986 2.171188 1.092970 48 H 5.883203 4.241180 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740267 6.610840 5.699174 0.000000 20 C 3.597320 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206758 4.270214 1.428968 2.800872 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865285 6.247865 5.755892 10.289684 6.762626 27 C 4.871915 7.235856 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744545 29 C 6.579276 8.992592 8.553129 12.906216 9.546101 30 C 5.875526 8.224675 7.967879 12.730212 9.097206 31 C 4.534459 6.863067 6.616157 11.491182 7.769880 32 H 6.779111 7.959154 7.076903 8.932412 7.177207 33 H 5.731348 7.622707 7.225772 11.308418 8.093557 34 H 2.422303 4.171976 3.156877 7.099373 3.771114 35 H 2.119457 4.264776 4.333220 9.802709 5.702972 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741354 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187516 5.883573 4.634032 2.675963 3.408639 40 H 3.784649 4.035373 2.687914 4.592331 2.152667 41 H 4.887851 7.130346 6.268555 9.751449 6.896693 42 H 7.643342 10.059212 9.629358 13.923132 10.616100 43 H 6.521973 8.787885 8.672035 13.626734 9.876213 44 H 3.379327 5.139158 5.008473 9.884899 6.130415 45 H 2.557002 3.927588 3.540477 8.132473 4.485897 46 H 2.766966 4.795885 4.187358 8.573611 5.083727 47 H 2.690366 4.482020 4.395354 9.436043 5.582109 48 H 3.436367 5.706797 5.403096 10.241353 6.526058 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036101 9.076943 9.030515 7.921746 6.711688 27 C 8.697520 9.604570 9.358080 8.135699 7.051832 28 C 10.080761 10.987755 10.716411 9.471821 8.412618 29 C 10.846398 11.853072 11.707764 10.517458 9.376813 30 C 10.332238 11.439093 11.456815 10.361063 9.131147 31 C 8.978960 10.109843 10.189425 9.146385 7.884606 32 H 7.953463 8.405675 8.137987 7.374154 6.863336 33 H 9.106182 10.073668 10.139024 9.241055 8.182251 34 H 5.102345 5.998100 5.845657 4.729255 3.534876 35 H 6.804446 8.074368 8.403124 7.546236 6.171273 36 H 2.932159 4.252793 5.275738 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246795 9.039212 8.661635 7.387489 6.404952 42 H 11.923442 12.919001 12.744598 11.533575 10.414940 43 H 11.065231 12.224284 12.324731 11.274509 10.011871 44 H 7.094934 8.253669 8.566935 7.790807 6.554443 45 H 5.426285 6.526778 6.825512 6.107121 4.917402 46 H 6.440460 7.428094 7.307367 6.150528 4.919932 47 H 6.779504 7.936377 8.091973 7.127370 5.814969 48 H 7.831841 8.934890 8.934879 7.822112 6.539899 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396932 1.385699 32 H 5.626011 5.614233 6.433224 7.194561 7.204473 33 H 3.176298 3.711923 4.125842 4.112279 3.624214 34 H 3.195794 3.611689 4.996596 5.879335 5.635597 35 H 2.766439 4.044177 5.002281 5.060123 4.107028 36 H 7.302158 8.312182 9.600520 10.033462 9.220992 37 H 8.340595 9.143456 10.514102 11.166340 10.527684 38 H 10.055288 10.628593 12.014156 12.850221 12.390132 39 H 8.143765 8.172656 9.454011 10.591803 10.577428 40 H 5.892784 6.116254 7.454015 8.466866 8.313121 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746293 3.997794 4.938699 4.996669 4.060860 45 H 3.463082 4.490849 5.717363 6.142742 5.438354 46 H 3.324179 3.653334 4.731677 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666370 3.192232 3.926181 4.231803 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469423 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044014 4.993952 0.000000 35 H 2.835626 7.123659 4.774162 3.473890 0.000000 36 H 7.861275 8.764130 8.543535 5.214786 5.207964 37 H 9.150643 8.408908 9.278473 5.630711 6.818248 38 H 11.044629 9.160958 10.911522 7.021594 8.942628 39 H 9.440457 7.427864 9.520333 5.018662 8.083985 40 H 7.126349 6.498504 7.599636 2.751370 5.630530 41 H 3.369672 5.279316 4.275080 3.172774 4.523959 42 H 3.390752 7.975431 4.879346 6.933499 6.066881 43 H 2.136528 7.992414 4.119438 6.556798 4.579396 44 H 2.813777 5.156424 2.672528 3.645163 2.555725 45 H 4.109718 4.603862 3.784600 2.558790 3.023244 46 H 4.246724 7.427924 6.272341 2.645045 3.063049 47 H 4.425813 8.602359 6.839900 3.872957 2.511967 48 H 3.061888 7.887100 5.750247 3.741001 2.475623 36 37 38 39 40 36 H 0.000000 37 H 2.312093 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303054 4.960268 4.307108 0.000000 40 H 4.764328 4.301391 4.959176 2.472164 0.000000 41 H 8.207376 8.803438 10.084960 7.322848 5.424616 42 H 11.096207 12.249379 13.921539 11.566287 9.484643 43 H 9.735228 11.177742 13.144249 11.542866 9.235225 44 H 6.030013 7.106968 9.060923 8.305942 6.113270 45 H 4.832925 5.529077 7.345055 6.678243 4.606671 46 H 5.806797 6.876029 8.452961 6.377257 4.041484 47 H 5.372130 6.964920 8.865005 7.546082 5.158744 48 H 6.702949 8.111822 9.923885 8.087092 5.702605 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483075 5.997120 4.539386 0.000000 45 H 4.566417 7.202121 6.090182 1.771737 0.000000 46 H 3.494473 6.390173 6.053968 4.766584 4.410885 47 H 4.896050 6.869609 5.980935 4.904250 4.824946 48 H 3.557452 5.127817 4.538182 4.413580 4.739243 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524989181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000008 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2633 2517. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000050 0.000000809 0.000000463 2 9 0.000000514 0.000001064 0.000000786 3 9 -0.000000490 0.000000298 -0.000000203 4 8 -0.000000081 -0.000000201 -0.000000068 5 7 0.000000752 -0.000000084 0.000000322 6 7 0.000000874 -0.000000559 0.000000149 7 7 0.000001131 -0.000000504 0.000000284 8 7 -0.000000204 0.000000013 0.000000010 9 7 -0.000000432 -0.000002125 -0.000001200 10 6 0.000000945 -0.000000959 0.000000245 11 6 0.000000943 -0.000000226 0.000000518 12 6 0.000000539 0.000000021 0.000000296 13 6 0.000000153 0.000000507 0.000000088 14 6 -0.000000081 0.000000570 0.000000219 15 6 -0.000000683 0.000000866 -0.000000018 16 6 -0.000000228 0.000000543 0.000000087 17 6 0.000000030 0.000000366 0.000000083 18 6 -0.000000173 -0.000000090 0.000000077 19 6 -0.000000330 -0.000001686 -0.000001010 20 6 -0.000000180 -0.000000415 -0.000000269 21 6 -0.000000023 -0.000000606 -0.000000433 22 6 0.000000065 -0.000001065 -0.000000563 23 6 -0.000000368 -0.000001311 -0.000000745 24 6 -0.000000522 -0.000001174 -0.000000771 25 6 -0.000000415 -0.000000737 -0.000000510 26 6 -0.000000164 0.000000544 0.000000084 27 6 -0.000000173 0.000000319 -0.000000101 28 6 -0.000000363 0.000000427 0.000000189 29 6 -0.000000099 0.000000933 0.000000215 30 6 0.000000064 0.000001111 0.000000495 31 6 -0.000000116 0.000000865 0.000000647 32 1 0.000001106 -0.000001166 0.000000045 33 1 0.000000986 0.000000203 0.000000598 34 1 -0.000000327 -0.000000153 -0.000000008 35 1 -0.000000021 0.000001082 0.000000355 36 1 0.000000087 0.000000338 0.000000183 37 1 0.000000185 -0.000000387 -0.000000092 38 1 0.000000088 -0.000001148 -0.000000496 39 1 -0.000000654 -0.000001402 -0.000000966 40 1 -0.000000559 -0.000000659 -0.000000592 41 1 -0.000000454 0.000000073 -0.000000242 42 1 -0.000000207 0.000001019 0.000000338 43 1 0.000000150 0.000001423 0.000000741 44 1 0.000000633 0.000000538 0.000000531 45 1 0.000000560 0.000000068 0.000000368 46 1 -0.000000870 0.000000571 -0.000000216 47 1 -0.000000879 0.000001064 0.000000029 48 1 -0.000000760 0.000001025 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002125 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000557 RMS 0.000000085 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= -9.09D-12 DEPred=-1.28D-11 R= 7.12D-01 Trust test= 7.12D-01 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00269 0.00306 0.00394 0.00603 Eigenvalues --- 0.00804 0.00951 0.01241 0.01345 0.01619 Eigenvalues --- 0.01794 0.01892 0.02044 0.02067 0.02084 Eigenvalues --- 0.02128 0.02138 0.02173 0.02174 0.02179 Eigenvalues --- 0.02187 0.02202 0.02207 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02287 0.02423 Eigenvalues --- 0.02485 0.02505 0.03093 0.04556 0.04605 Eigenvalues --- 0.04910 0.05088 0.05405 0.05535 0.05601 Eigenvalues --- 0.05621 0.05931 0.06554 0.06593 0.06995 Eigenvalues --- 0.07410 0.08488 0.08544 0.09730 0.12665 Eigenvalues --- 0.14921 0.15549 0.15769 0.15886 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16014 0.16046 0.16136 0.16828 0.18301 Eigenvalues --- 0.18985 0.19464 0.20709 0.22024 0.22169 Eigenvalues --- 0.22679 0.22907 0.23318 0.23397 0.23910 Eigenvalues --- 0.24194 0.24348 0.24663 0.24949 0.25003 Eigenvalues --- 0.25055 0.25292 0.25764 0.25881 0.26929 Eigenvalues --- 0.27888 0.28964 0.29397 0.29486 0.30865 Eigenvalues --- 0.31722 0.33327 0.34240 0.34466 0.34554 Eigenvalues --- 0.34567 0.34701 0.34796 0.34824 0.35326 Eigenvalues --- 0.35415 0.35450 0.35470 0.35489 0.35492 Eigenvalues --- 0.35670 0.35858 0.35961 0.36309 0.36362 Eigenvalues --- 0.39838 0.40041 0.41002 0.41678 0.42325 Eigenvalues --- 0.42900 0.43849 0.45361 0.45894 0.46574 Eigenvalues --- 0.46765 0.46827 0.47135 0.47499 0.47678 Eigenvalues --- 0.47897 0.48010 0.49538 0.51375 0.52163 Eigenvalues --- 0.52598 0.54029 0.54701 0.57038 0.59263 Eigenvalues --- 0.62711 0.67586 1.26042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.03495602D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84474168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 -0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55938 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84825 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 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3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.824007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979810 6.699713 2 9 0 -1.992307 10.817547 2.789948 3 9 0 2.392322 9.343752 -0.040623 4 8 0 1.083743 8.428026 4.481591 5 7 0 1.110680 11.215304 5.090257 6 7 0 2.126709 10.941879 5.936912 7 7 0 2.679286 12.653629 4.564468 8 7 0 -0.489477 7.380060 6.492419 9 7 0 3.766419 4.199179 11.971762 10 6 0 3.039811 11.829198 5.581817 11 6 0 1.457601 12.233517 4.281794 12 6 0 -0.109576 10.439129 5.114532 13 6 0 -0.053053 9.196327 4.183064 14 6 0 -1.352611 8.344856 4.380028 15 6 0 -1.370224 7.119801 3.456185 16 6 0 -1.475511 7.895922 5.810562 17 6 0 -2.183671 7.277716 8.054572 18 6 0 -0.864118 7.030262 7.772278 19 6 0 2.981141 4.681225 11.261772 20 6 0 0.123520 6.433291 8.681889 21 6 0 -0.110658 6.362385 10.063648 22 6 0 0.819967 5.786425 10.912740 23 6 0 2.016238 5.273104 10.389655 24 6 0 2.265785 5.345128 9.011985 25 6 0 1.325323 5.920501 8.171774 26 6 0 0.072418 9.645729 2.731194 27 6 0 1.188940 9.284083 1.975293 28 6 0 1.303900 9.708460 0.660220 29 6 0 0.340392 10.492299 0.044439 30 6 0 -0.778141 10.860163 0.785753 31 6 0 -0.891000 10.436039 2.100113 32 1 0 3.998010 11.886366 6.081032 33 1 0 0.798199 12.634449 3.524748 34 1 0 0.897265 7.979434 5.330462 35 1 0 -2.210771 8.980022 4.144362 36 1 0 -2.733864 7.070139 8.961168 37 1 0 -1.020733 6.775693 10.485745 38 1 0 0.630757 5.739070 11.979697 39 1 0 3.190660 4.948055 8.607402 40 1 0 1.513762 5.969333 7.105202 41 1 0 1.961277 8.671029 2.422519 42 1 0 0.463670 10.805043 -0.986294 43 1 0 -1.564410 11.471549 0.356843 44 1 0 -0.941923 11.087653 4.836915 45 1 0 -0.251062 10.115324 6.147007 46 1 0 -0.490829 6.496987 3.635824 47 1 0 -2.265874 6.520284 3.637770 48 1 0 -1.371848 7.427837 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246593 4.795973 0.000000 5 N 5.447381 3.883061 5.609924 2.853089 0.000000 6 N 5.940223 5.185088 6.193181 3.086290 1.350518 7 N 7.633309 5.323899 5.678424 4.517559 2.192204 8 N 2.556038 5.270968 7.405504 2.759834 4.385847 9 N 9.349135 12.699269 13.139717 9.010137 10.180082 10 C 7.220192 5.842960 6.181303 4.074882 2.083277 11 C 6.595766 4.016522 5.282778 3.829027 1.345632 12 C 4.088682 3.015223 5.833950 2.422634 1.446395 13 C 4.036800 2.886145 4.882737 1.404176 2.500708 14 C 2.848787 3.008615 5.879156 2.439888 3.848597 15 C 3.715505 3.808436 5.597355 2.963928 5.059469 16 C 1.737146 4.234039 7.161894 2.932419 4.269136 17 C 1.714592 6.346912 9.525775 4.976484 5.928280 18 C 2.543190 6.359241 8.774853 4.071428 5.348610 19 C 8.188744 11.582809 12.240507 7.975556 9.180437 20 C 3.982807 7.642866 9.471033 4.748000 6.061514 21 C 4.699171 8.734746 10.828192 6.070653 7.055289 22 C 6.073735 9.959962 11.623384 6.957537 7.966088 23 C 6.764583 10.225695 11.202781 6.762270 8.013326 24 C 6.297177 9.316248 9.897208 5.605886 7.153543 25 C 4.981850 7.996986 8.961060 4.468053 6.129989 26 C 5.268144 2.374805 3.627136 2.359973 3.017736 27 C 6.424998 3.624294 2.348533 2.650553 3.665888 28 C 7.595487 4.078087 1.344938 4.036193 4.683283 29 C 7.844371 3.617332 2.353043 4.949961 5.155226 30 C 6.932235 2.343676 3.610296 4.800117 4.714077 31 C 5.611855 1.354363 4.068912 3.688247 3.681704 32 H 8.008391 6.917912 6.820395 4.797007 3.125481 33 H 6.775800 3.409984 5.107033 4.323318 2.135986 34 H 4.098263 4.781080 5.739783 0.978054 3.251783 35 H 2.846023 2.293178 6.231763 3.357416 4.113786 36 H 2.448536 7.257887 10.605628 6.040247 6.851778 37 H 4.423351 8.746762 11.359943 6.573347 7.305091 38 H 6.769946 10.822333 12.672211 7.978551 8.813844 39 H 7.122433 9.754838 9.733850 5.794102 7.481646 40 H 4.926477 7.376932 7.951188 3.621246 5.634065 41 H 6.560887 4.513687 2.589484 2.251420 3.783342 42 H 8.877827 4.504662 2.597954 5.994370 6.124656 43 H 7.374773 2.555546 4.510125 5.769687 5.443067 44 H 4.150126 2.316537 6.160256 3.362021 2.072113 45 H 3.497720 3.846414 6.772707 2.720714 2.044753 46 H 4.208343 4.651579 5.471096 2.631257 5.190638 47 H 3.463406 4.388634 6.572773 3.946068 5.962721 48 H 4.611386 3.467151 4.882059 3.366142 5.263403 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454163 6.447370 0.000000 9 N 9.196307 11.292811 7.632422 0.000000 10 C 1.321811 1.358183 5.751513 9.978805 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087324 12 C 2.435166 3.603377 3.376507 10.048976 3.474087 13 C 3.297620 4.423130 2.970255 10.011178 4.295850 14 C 4.612383 5.903875 2.477504 10.051146 5.733960 15 C 5.743764 6.946228 3.172092 10.364853 6.793021 16 C 4.719090 6.438235 1.305107 8.894050 5.992589 17 C 6.040690 8.045471 2.306748 7.760498 7.356308 18 C 5.254936 7.380244 1.378678 6.862403 6.562664 19 C 8.263170 10.416536 6.486574 1.163234 9.130107 20 C 5.645797 7.885284 2.462908 5.393072 6.872482 21 C 6.558012 8.809342 3.732673 4.832399 7.739400 22 C 7.283210 9.534994 4.877864 3.510335 8.358323 23 C 7.209309 9.425740 5.089825 2.592202 8.194229 24 C 6.387412 8.565370 4.252133 3.510752 7.376200 25 C 5.554373 7.757634 2.871245 4.833405 6.675332 26 C 4.022032 4.382250 4.426714 11.344543 4.658219 27 C 4.395693 4.503198 5.181391 11.507782 4.786475 28 C 5.481041 5.080242 6.530864 12.820575 5.633207 29 C 6.173677 5.529235 7.207715 13.914095 6.303706 30 C 5.914327 5.426694 6.690328 13.789436 6.206288 31 C 4.907491 4.872135 5.365872 12.571374 5.432718 32 H 2.101094 2.151207 6.372878 9.687475 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264260 5.060676 1.905898 8.162674 4.412977 35 H 5.086831 6.130623 3.322062 10.947668 6.144322 36 H 6.910981 8.933562 3.350827 7.717497 8.209993 37 H 6.924982 9.126982 4.073591 5.635911 8.128619 38 H 8.113097 10.343752 5.835923 3.493379 9.155658 39 H 6.647513 8.716805 4.891954 3.494457 7.518447 40 H 5.144591 7.245246 2.525594 5.647240 6.244001 41 H 4.187491 4.578710 4.923096 10.697851 4.595479 42 H 7.121461 6.255972 8.280709 14.914986 7.129199 43 H 6.711340 6.091829 7.452587 14.704130 6.973314 44 H 3.263088 3.954701 4.085541 10.978414 4.118127 45 H 2.526089 4.187405 2.767276 9.223269 3.753218 46 H 5.648325 6.986863 2.989976 9.638047 6.684668 47 H 6.643142 7.932925 3.470421 10.546635 7.753333 48 H 6.086296 6.954984 4.179109 11.326754 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393574 1.554151 0.000000 14 C 4.798815 2.543740 1.566093 0.000000 15 C 5.901553 3.918838 2.564226 1.534457 0.000000 16 C 5.454816 2.969536 2.522537 1.504352 2.481238 17 C 7.214754 4.789597 4.817590 3.915574 4.672451 18 C 6.681895 4.387860 4.269909 3.670714 4.346587 19 C 10.396076 8.971876 8.927519 8.919754 9.263273 20 C 7.401570 5.369088 5.282516 4.933462 5.478189 21 C 8.388055 6.411988 6.528079 6.146232 6.768955 22 C 9.270438 7.492058 7.594613 7.344521 7.885116 23 C 9.277144 7.683347 7.628592 7.543236 7.934193 24 C 8.395104 6.839687 6.597517 6.598953 6.872914 25 C 7.416443 5.641247 5.342357 5.237000 5.562471 26 C 3.319600 2.518513 1.525002 2.538037 2.997856 27 C 3.753836 3.588188 2.534659 3.622758 3.664216 28 C 4.417617 4.729977 3.809728 4.770056 4.655052 29 C 4.715419 5.090299 4.354602 5.125924 5.093129 30 C 4.371150 4.400293 3.851730 4.424432 4.633798 31 C 3.675132 3.114058 2.564708 3.127962 3.614695 32 H 3.132323 4.461039 5.220125 6.638136 7.643814 33 H 1.081054 2.858479 3.602595 4.874228 5.926054 34 H 4.417115 2.666543 1.923657 2.469574 3.064864 35 H 4.905209 2.735918 2.168878 1.093349 2.154189 36 H 8.131752 5.747486 5.876879 4.951727 5.671580 37 H 8.626644 6.565128 6.820533 6.312860 7.046650 38 H 10.105406 8.352792 8.556151 8.275194 8.863442 39 H 8.648256 7.296821 6.938607 7.074621 7.214789 40 H 6.871302 5.155295 4.626802 4.613651 4.791271 41 H 4.049928 3.829039 2.726349 3.862652 3.817548 42 H 5.548080 6.138614 5.438495 6.176472 6.056385 43 H 5.011825 5.081146 4.701149 5.099714 5.346152 44 H 2.716409 1.091080 2.189686 2.810755 4.222998 45 H 3.299286 1.091271 2.177345 2.733163 4.179259 46 H 6.092737 4.227578 2.788827 2.170513 1.092475 47 H 6.849823 4.710392 3.514986 2.171189 1.092970 48 H 5.883213 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722637 3.028465 2.502827 3.717664 1.403255 22 C 5.979249 4.406236 3.774358 2.452339 2.424907 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545535 4.944613 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755892 10.289692 6.762629 27 C 4.871918 7.235858 6.549793 10.518412 7.364819 28 C 6.126699 8.529249 7.902810 11.852390 8.744552 29 C 6.579275 8.992589 8.553130 12.906227 9.546105 30 C 5.875523 8.224668 7.967877 12.730219 9.097206 31 C 4.534455 6.863059 6.616154 11.491187 7.769879 32 H 6.779103 7.959126 7.076888 8.932421 7.177197 33 H 5.731348 7.622693 7.225768 11.308429 8.093557 34 H 2.422300 4.171972 3.156875 7.099378 3.771115 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216078 6.607646 2.940785 37 H 4.828982 2.741360 2.729879 4.583013 2.163435 38 H 6.866338 5.069028 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784652 4.035366 2.687913 4.592331 2.152666 41 H 4.887856 7.130352 6.268563 9.751464 6.896704 42 H 7.643341 10.059210 9.629359 13.923144 10.616105 43 H 6.521968 8.787875 8.672030 13.626739 9.876211 44 H 3.379327 5.139150 5.008475 9.884915 6.130422 45 H 2.556994 3.927569 3.540472 8.132490 4.485901 46 H 2.766967 4.795892 4.187359 8.573603 5.083725 47 H 2.690368 4.482030 4.395355 9.436033 5.582106 48 H 3.436368 5.706803 5.403096 10.241347 6.526057 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036091 9.076936 9.030521 7.921766 6.711708 27 C 8.697514 9.604568 9.358091 8.135723 7.051855 28 C 10.080756 10.987753 10.716422 9.471846 8.412641 29 C 10.846390 11.853068 11.707773 10.517480 9.376833 30 C 10.332225 11.439084 11.456820 10.361081 9.131163 31 C 8.978947 10.109833 10.189428 9.146401 7.884621 32 H 7.953410 8.405631 8.137990 7.374203 6.863381 33 H 9.106153 10.073646 10.139032 9.241092 8.182287 34 H 5.102333 5.998091 5.845662 4.729274 3.534897 35 H 6.804442 8.074365 8.403126 7.546241 6.171278 36 H 2.932165 4.252796 5.275735 5.289115 4.292064 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246793 9.039213 8.661649 7.387516 6.404980 42 H 11.923434 12.918997 12.744608 11.533598 10.414961 43 H 11.065216 12.224273 12.324734 11.274525 10.011885 44 H 7.094920 8.253661 8.566948 7.790840 6.554475 45 H 5.426264 6.526767 6.825526 6.107158 4.917440 46 H 6.440464 7.428095 7.307360 6.150513 4.919918 47 H 6.779513 7.936382 8.091964 7.127350 5.814949 48 H 7.831843 8.934890 8.934874 7.822103 6.539891 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626024 5.614253 6.433250 7.194585 7.204491 33 H 3.176309 3.711932 4.125853 4.112292 3.624229 34 H 3.195795 3.611695 4.996602 5.879339 5.635598 35 H 2.766435 4.044175 5.002277 5.060117 4.107021 36 H 7.302155 8.312183 9.600521 10.033458 9.220984 37 H 8.340573 9.143439 10.514085 11.166320 10.527659 38 H 10.055275 10.628583 12.014147 12.850209 12.390116 39 H 8.143795 8.172692 9.454048 10.591837 10.577457 40 H 5.892819 6.116293 7.454052 8.466899 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997789 4.938691 4.996660 4.060849 45 H 3.463082 4.490853 5.717365 6.142740 5.438349 46 H 3.324181 3.653340 4.731683 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956639 5.402028 48 H 2.666370 3.192233 3.926183 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117048 4.163293 0.000000 34 H 4.434857 5.044015 4.993955 0.000000 35 H 2.835620 7.123657 4.774166 3.473887 0.000000 36 H 7.861266 8.764094 8.543517 5.214781 5.207964 37 H 9.150617 8.408820 9.278417 5.630689 6.818240 38 H 11.044612 9.160889 10.911483 7.021580 8.942624 39 H 9.440484 7.427955 9.520394 5.018691 8.083992 40 H 7.126378 6.498591 7.599701 2.751414 5.630538 41 H 3.369672 5.279336 4.275086 3.172783 4.523959 42 H 3.390752 7.975457 4.879358 6.933504 6.066875 43 H 2.136528 7.992430 4.119452 6.556797 4.579388 44 H 2.813767 5.156423 2.672525 3.645164 2.555722 45 H 4.109712 4.603863 3.784598 2.558793 3.023236 46 H 4.246725 7.427929 6.272350 2.645043 3.063049 47 H 4.425811 8.602360 6.839908 3.872954 2.511967 48 H 3.061889 7.887108 5.750259 3.740999 2.475623 36 37 38 39 40 36 H 0.000000 37 H 2.312110 0.000000 38 H 4.712106 2.456400 0.000000 39 H 6.303045 4.960268 4.307108 0.000000 40 H 4.764317 4.301390 4.959176 2.472165 0.000000 41 H 8.207382 8.803425 10.084955 7.322888 5.424661 42 H 11.096203 12.249359 13.921527 11.566321 9.484677 43 H 9.735216 11.177715 13.144231 11.542894 9.235252 44 H 6.030002 7.106932 9.060904 8.305990 6.113322 45 H 4.832904 5.529031 7.345031 6.678298 4.606732 46 H 5.806806 6.876038 8.452965 6.377237 4.041459 47 H 5.372142 6.964939 8.865016 7.546053 5.158709 48 H 6.702957 8.111827 9.923887 8.087079 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997110 4.539374 0.000000 45 H 4.566425 7.202120 6.090175 1.771737 0.000000 46 H 3.494480 6.390179 6.053970 4.766584 4.410883 47 H 4.896054 6.869610 5.980933 4.904248 4.824940 48 H 3.557452 5.127820 4.538184 4.413579 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1520617773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3128 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2797 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000042 0.000000751 0.000000408 2 9 0.000000188 0.000001171 0.000000621 3 9 -0.000000539 0.000000267 -0.000000147 4 8 -0.000000030 0.000000176 -0.000000552 5 7 0.000000768 -0.000000260 0.000000198 6 7 0.000000758 -0.000000558 0.000000258 7 7 0.000001182 -0.000000604 0.000000258 8 7 -0.000000214 0.000000126 -0.000000302 9 7 -0.000000411 -0.000002081 -0.000001218 10 6 0.000000997 -0.000000851 0.000000158 11 6 0.000000921 -0.000000109 0.000000585 12 6 0.000000585 0.000000244 0.000000334 13 6 -0.000000009 0.000000528 0.000000183 14 6 -0.000000430 0.000000363 0.000000208 15 6 -0.000000645 0.000000929 0.000000092 16 6 -0.000000221 0.000000563 0.000000278 17 6 -0.000000159 0.000000455 0.000000109 18 6 -0.000000011 0.000000028 -0.000000172 19 6 -0.000000470 -0.000001682 -0.000001075 20 6 -0.000000137 -0.000000506 -0.000000360 21 6 -0.000000031 -0.000000589 -0.000000186 22 6 0.000000073 -0.000001143 -0.000000539 23 6 -0.000000250 -0.000001341 -0.000000709 24 6 -0.000000485 -0.000001127 -0.000000679 25 6 -0.000000337 -0.000000793 -0.000000610 26 6 0.000000012 0.000000477 0.000000414 27 6 -0.000000255 0.000000282 0.000000051 28 6 -0.000000357 0.000000577 -0.000000040 29 6 -0.000000195 0.000000854 0.000000435 30 6 0.000000093 0.000001068 0.000000588 31 6 0.000000192 0.000001036 0.000000269 32 1 0.000001114 -0.000001224 0.000000012 33 1 0.000000970 0.000000151 0.000000589 34 1 -0.000000142 -0.000000426 0.000000148 35 1 -0.000000075 0.000000907 0.000000481 36 1 0.000000008 0.000000305 0.000000226 37 1 0.000000132 -0.000000430 -0.000000089 38 1 0.000000035 -0.000001163 -0.000000523 39 1 -0.000000651 -0.000001342 -0.000000994 40 1 -0.000000539 -0.000000588 -0.000000596 41 1 -0.000000327 -0.000000070 -0.000000137 42 1 -0.000000207 0.000000994 0.000000390 43 1 0.000000201 0.000001389 0.000000755 44 1 0.000000704 0.000000456 0.000000698 45 1 0.000000629 0.000000116 0.000000331 46 1 -0.000000873 0.000000552 -0.000000228 47 1 -0.000000843 0.000001088 0.000000021 48 1 -0.000000758 0.000001034 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000094 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= 5.00D-12 DEPred=-1.82D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00265 0.00307 0.00391 0.00617 Eigenvalues --- 0.00799 0.00943 0.01214 0.01366 0.01618 Eigenvalues --- 0.01795 0.01892 0.02043 0.02067 0.02081 Eigenvalues --- 0.02128 0.02137 0.02173 0.02175 0.02180 Eigenvalues --- 0.02188 0.02202 0.02208 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02289 0.02413 Eigenvalues --- 0.02485 0.02506 0.03103 0.04543 0.04620 Eigenvalues --- 0.04887 0.05088 0.05419 0.05537 0.05599 Eigenvalues --- 0.05728 0.05925 0.06427 0.06597 0.07032 Eigenvalues --- 0.07420 0.08446 0.08540 0.09733 0.12663 Eigenvalues --- 0.14962 0.15517 0.15767 0.15877 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16014 0.16048 0.16131 0.16829 0.18290 Eigenvalues --- 0.18855 0.19406 0.20689 0.21995 0.22051 Eigenvalues --- 0.22538 0.22901 0.23337 0.23423 0.23914 Eigenvalues --- 0.24183 0.24423 0.24668 0.24946 0.24998 Eigenvalues --- 0.25055 0.25337 0.25770 0.25860 0.27150 Eigenvalues --- 0.27930 0.28914 0.29404 0.29596 0.30834 Eigenvalues --- 0.31721 0.33322 0.34275 0.34462 0.34556 Eigenvalues --- 0.34568 0.34689 0.34766 0.34807 0.35327 Eigenvalues --- 0.35414 0.35450 0.35470 0.35490 0.35493 Eigenvalues --- 0.35673 0.35857 0.35960 0.36331 0.36379 Eigenvalues --- 0.39857 0.39985 0.40926 0.41679 0.42319 Eigenvalues --- 0.42876 0.43921 0.45365 0.45799 0.46566 Eigenvalues --- 0.46761 0.46815 0.47156 0.47484 0.47684 Eigenvalues --- 0.47911 0.48016 0.49348 0.51345 0.52159 Eigenvalues --- 0.52570 0.53999 0.54819 0.57094 0.59259 Eigenvalues --- 0.62832 0.67577 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.11881088D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85369899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84825 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 -0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 -0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 -0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15682 -0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 -0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00001 -0.00001 3.11671 D3 0.00663 0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28347 0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11457 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03872 D14 -1.55338 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.58367 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54529 -0.00000 0.00000 -0.00002 -0.00002 0.54527 D17 1.55611 -0.00000 0.00000 -0.00002 -0.00002 1.55610 D18 -0.59002 -0.00000 0.00000 -0.00002 -0.00002 -0.59004 D19 -2.62840 -0.00000 0.00000 -0.00002 -0.00002 -2.62842 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 0.00000 0.00000 0.00001 0.00001 -3.12394 D28 0.01393 0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00000 -0.00000 0.93067 D31 3.04507 -0.00000 0.00000 -0.00000 -0.00000 3.04507 D32 -1.12395 0.00000 0.00000 0.00000 0.00000 -1.12394 D33 3.05885 -0.00000 0.00000 -0.00000 -0.00000 3.05885 D34 -1.10994 -0.00000 0.00000 0.00000 0.00000 -1.10994 D35 1.00423 0.00000 0.00000 0.00000 0.00000 1.00424 D36 -1.13757 -0.00000 0.00000 0.00000 0.00000 -1.13757 D37 0.97682 0.00000 0.00000 0.00000 0.00000 0.97682 D38 3.09099 0.00000 0.00000 0.00001 0.00001 3.09100 D39 -1.05849 0.00000 0.00000 0.00000 0.00000 -1.05849 D40 1.07122 0.00000 0.00000 -0.00000 -0.00000 1.07121 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D47 -1.08139 -0.00000 0.00000 -0.00000 -0.00000 -1.08140 D48 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D49 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 D51 -1.05701 -0.00000 0.00000 -0.00000 -0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00000 0.00000 -2.10949 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00853 -0.00000 0.00000 -0.00000 -0.00000 1.00853 D55 3.10335 -0.00000 0.00000 -0.00000 -0.00000 3.10335 D56 -1.09003 -0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13114 0.00000 0.00000 -0.00000 -0.00000 -1.13114 D58 0.96368 0.00000 0.00000 0.00000 0.00000 0.96368 D59 3.05349 0.00000 0.00000 -0.00000 -0.00000 3.05349 D60 3.08752 0.00000 0.00000 0.00000 0.00000 3.08752 D61 -1.10084 0.00000 0.00000 0.00000 0.00000 -1.10084 D62 0.98896 0.00000 0.00000 0.00000 0.00000 0.98897 D63 2.36278 0.00000 0.00000 0.00001 0.00001 2.36280 D64 -0.80735 0.00000 0.00000 0.00001 0.00001 -0.80734 D65 -1.76914 0.00000 0.00000 0.00001 0.00001 -1.76913 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0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-2.091427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965503 7.979804 6.699717 2 9 0 -1.992308 10.817557 2.789945 3 9 0 2.392318 9.343733 -0.040617 4 8 0 1.083735 8.428028 4.481593 5 7 0 1.110688 11.215300 5.090253 6 7 0 2.126712 10.941878 5.936915 7 7 0 2.679311 12.653602 4.564448 8 7 0 -0.489483 7.380069 6.492423 9 7 0 3.766432 4.199198 11.971757 10 6 0 3.039824 11.829183 5.581810 11 6 0 1.457622 12.233499 4.281777 12 6 0 -0.109573 10.439135 5.114535 13 6 0 -0.053060 9.196332 4.183068 14 6 0 -1.352620 8.344864 4.380034 15 6 0 -1.370237 7.119810 3.456190 16 6 0 -1.475519 7.895928 5.810568 17 6 0 -2.183678 7.277708 8.054573 18 6 0 -0.864124 7.030263 7.772279 19 6 0 2.981150 4.681239 11.261768 20 6 0 0.123517 6.433292 8.681889 21 6 0 -0.110681 6.362337 10.063642 22 6 0 0.819947 5.786380 10.912733 23 6 0 2.016243 5.273113 10.389652 24 6 0 2.265811 5.345186 9.011989 25 6 0 1.325345 5.920554 8.171779 26 6 0 0.072413 9.645730 2.731197 27 6 0 1.188934 9.284077 1.975299 28 6 0 1.303897 9.708449 0.660225 29 6 0 0.340394 10.492292 0.044441 30 6 0 -0.778137 10.860164 0.785752 31 6 0 -0.891001 10.436043 2.100113 32 1 0 3.998022 11.886348 6.081027 33 1 0 0.798227 12.634425 3.524721 34 1 0 0.897258 7.979434 5.330463 35 1 0 -2.210780 8.980032 4.144371 36 1 0 -2.733873 7.070125 8.961167 37 1 0 -1.020777 6.775601 10.485738 38 1 0 0.630720 5.738986 11.979685 39 1 0 3.190705 4.948155 8.607409 40 1 0 1.513800 5.969423 7.105211 41 1 0 1.961267 8.671019 2.422527 42 1 0 0.463674 10.805032 -0.986293 43 1 0 -1.564403 11.471552 0.356840 44 1 0 -0.941918 11.087663 4.836922 45 1 0 -0.251055 10.115331 6.147010 46 1 0 -0.490844 6.496994 3.635827 47 1 0 -2.265889 6.520295 3.637776 48 1 0 -1.371863 7.427848 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928110 0.000000 3 F 8.717720 5.423023 0.000000 4 O 4.638676 4.246594 4.795965 0.000000 5 N 5.447398 3.883066 5.609917 2.853083 0.000000 6 N 5.940236 5.185094 6.193182 3.086294 1.350518 7 N 7.633327 5.323903 5.678399 4.517544 2.192204 8 N 2.556038 5.270972 7.405495 2.759832 4.385845 9 N 9.349136 12.699269 13.139694 9.010129 10.180067 10 C 7.220207 5.842965 6.181295 4.074877 2.083277 11 C 6.595786 4.016524 5.282754 3.829011 1.345632 12 C 4.088698 3.015230 5.833948 2.422634 1.446395 13 C 4.036804 2.886147 4.882736 1.404176 2.500706 14 C 2.848787 3.008620 5.879154 2.439889 3.848598 15 C 3.715499 3.808436 5.597349 2.963927 5.059466 16 C 1.737145 4.234046 7.161890 2.932420 4.269140 17 C 1.714592 6.346925 9.525770 4.976486 5.928294 18 C 2.543190 6.359249 8.774845 4.071427 5.348616 19 C 8.188745 11.582810 12.240485 7.975550 9.180424 20 C 3.982807 7.642872 9.471021 4.747997 6.061515 21 C 4.699171 8.734768 10.828194 6.070666 7.055324 22 C 6.073734 9.959980 11.623381 6.957546 7.966114 23 C 6.764584 10.225697 11.202763 6.762265 8.013317 24 C 6.297179 9.316236 9.897174 5.605863 7.153500 25 C 4.981853 7.996974 8.961029 4.468028 6.129945 26 C 5.268149 2.374806 3.627136 2.359970 3.017733 27 C 6.424998 3.624295 2.348533 2.650546 3.665882 28 C 7.595489 4.078087 1.344938 4.036187 4.683277 29 C 7.844377 3.617332 2.353043 4.949955 5.155222 30 C 6.932245 2.343675 3.610296 4.800114 4.714076 31 C 5.611865 1.354363 4.068912 3.688245 3.681703 32 H 8.008405 6.917918 6.820388 4.797003 3.125481 33 H 6.775821 3.409984 5.106997 4.323297 2.135986 34 H 4.098266 4.781085 5.739775 0.978055 3.251782 35 H 2.846024 2.293185 6.231766 3.357418 4.113790 36 H 2.448535 7.257902 10.605623 6.040249 6.851795 37 H 4.423349 8.746799 11.359958 6.573374 7.305157 38 H 6.769945 10.822360 12.672217 7.978568 8.813890 39 H 7.122435 9.754814 9.733801 5.794066 7.481575 40 H 4.926481 7.376905 7.951140 3.621197 5.633985 41 H 6.560883 4.513688 2.589484 2.251412 3.783334 42 H 8.877833 4.504662 2.597954 5.994364 6.124652 43 H 7.374786 2.555546 4.510125 5.769685 5.443067 44 H 4.150143 2.316547 6.160260 3.362022 2.072115 45 H 3.497741 3.846423 6.772704 2.720712 2.044752 46 H 4.208336 4.651578 5.471086 2.631256 5.190634 47 H 3.463395 4.388636 6.572767 3.946068 5.962721 48 H 4.611380 3.467147 4.882055 3.366141 5.263400 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454161 6.447364 0.000000 9 N 9.196289 11.292786 7.632421 0.000000 10 C 1.321811 1.358183 5.751508 9.978780 0.000000 11 C 2.203508 1.322465 5.677496 11.358538 2.087324 12 C 2.435165 3.603378 3.376506 10.048966 3.474087 13 C 3.297623 4.423123 2.970252 10.011171 4.295849 14 C 4.612387 5.903871 2.477503 10.051144 5.733961 15 C 5.743767 6.946217 3.172093 10.364855 6.793018 16 C 4.719093 6.438236 1.305107 8.894049 5.992591 17 C 6.040702 8.045487 2.306748 7.760500 7.356321 18 C 5.254940 7.380248 1.378678 6.862404 6.562667 19 C 8.263155 10.416515 6.486574 1.163234 9.130087 20 C 5.645796 7.885281 2.462908 5.393073 6.872480 21 C 6.558048 8.809382 3.732677 4.832399 7.739439 22 C 7.283238 9.535025 4.877868 3.510335 8.358353 23 C 7.209297 9.425725 5.089825 2.592202 8.194213 24 C 6.387361 8.565311 4.252129 3.510752 7.376140 25 C 5.554323 7.757578 2.871241 4.833405 6.675274 26 C 4.022036 4.382239 4.426711 11.344533 4.658217 27 C 4.395696 4.503179 5.181384 11.507765 4.786469 28 C 5.481043 5.080221 6.530858 12.820557 5.633201 29 C 6.173679 5.529218 7.207711 13.914080 6.303701 30 C 5.914331 5.426685 6.690327 13.789426 6.206286 31 C 4.907495 4.872128 5.365872 12.571367 5.432718 32 H 2.101094 2.151207 6.372873 9.687446 1.081956 33 H 3.232378 2.149390 6.170390 12.301045 3.147187 34 H 3.264263 5.060666 1.905897 8.162666 4.412973 35 H 5.086835 6.130625 3.322061 10.947666 6.144325 36 H 6.910995 8.933583 3.350828 7.717502 8.210010 37 H 6.925051 9.127060 4.073600 5.635909 8.128695 38 H 8.113146 10.343809 5.835928 3.493379 9.155713 39 H 6.647430 8.716707 4.891948 3.494457 7.518348 40 H 5.144500 7.245146 2.525584 5.647239 6.243900 41 H 4.187493 4.578688 4.923086 10.697831 4.595471 42 H 7.121463 6.255955 8.280705 14.914969 7.129194 43 H 6.711343 6.091824 7.452588 14.704123 6.973315 44 H 3.263085 3.954706 4.085540 10.978405 4.118128 45 H 2.526083 4.187406 2.767277 9.223259 3.753215 46 H 5.648327 6.986848 2.989977 9.638049 6.684662 47 H 6.643145 7.932917 3.470422 10.546640 7.753331 48 H 6.086299 6.954971 4.179110 11.326755 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393566 1.554151 0.000000 14 C 4.798812 2.543743 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534457 0.000000 16 C 5.454818 2.969541 2.522537 1.504352 2.481237 17 C 7.214771 4.789609 4.817593 3.915573 4.672445 18 C 6.681899 4.387866 4.269908 3.670713 4.346584 19 C 10.396059 8.971868 8.927513 8.919752 9.263275 20 C 7.401569 5.369090 5.282514 4.933462 5.478188 21 C 8.388092 6.412016 6.528093 6.146237 6.768949 22 C 9.270467 7.492078 7.594623 7.344525 7.885111 23 C 9.277132 7.683342 7.628587 7.543236 7.934194 24 C 8.395054 6.839657 6.597496 6.598948 6.872921 25 C 7.416394 5.641215 5.342335 5.236994 5.562478 26 C 3.319585 2.518513 1.525002 2.538038 2.997854 27 C 3.753815 3.588187 2.534658 3.622757 3.664212 28 C 4.417595 4.729976 3.809727 4.770055 4.655048 29 C 4.715402 5.090299 4.354601 5.125925 5.093125 30 C 4.371139 4.400295 3.851730 4.424435 4.633796 31 C 3.675123 3.114061 2.564709 3.127964 3.614695 32 H 3.132323 4.461039 5.220125 6.638137 7.643812 33 H 1.081053 2.858479 3.602582 4.874221 5.926037 34 H 4.417105 2.666546 1.923658 2.469577 3.064864 35 H 4.905211 2.735922 2.168879 1.093349 2.154189 36 H 8.131774 5.747500 5.876882 4.951726 5.671573 37 H 8.626716 6.565180 6.820561 6.312869 7.046640 38 H 10.105456 8.352827 8.556169 8.275200 8.863434 39 H 8.648173 7.296771 6.938574 7.074612 7.214800 40 H 6.871214 5.155236 4.626760 4.613640 4.791286 41 H 4.049905 3.829036 2.726347 3.862649 3.817542 42 H 5.548063 6.138615 5.438494 6.176473 6.056381 43 H 5.011819 5.081149 4.701150 5.099718 5.346151 44 H 2.716416 1.091080 2.189687 2.810759 4.223001 45 H 3.299289 1.091271 2.177345 2.733167 4.179262 46 H 6.092722 4.227579 2.788826 2.170513 1.092475 47 H 6.849815 4.710395 3.514986 2.171188 1.092970 48 H 5.883199 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722640 3.028462 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162002 3.764153 2.486931 3.718283 1.402677 26 C 3.865284 6.247864 5.755891 10.289683 6.762626 27 C 4.871915 7.235855 6.549787 10.518397 7.364811 28 C 6.126697 8.529248 7.902804 11.852373 8.744544 29 C 6.579275 8.992591 8.553128 12.906214 9.546100 30 C 5.875526 8.224675 7.967879 12.730211 9.097205 31 C 4.534459 6.863067 6.616157 11.491181 7.769880 32 H 6.779104 7.959137 7.076889 8.932397 7.177193 33 H 5.731349 7.622711 7.225773 11.308414 8.093557 34 H 2.422302 4.171974 3.156875 7.099372 3.771112 35 H 2.119458 4.264776 4.333221 9.802709 5.702972 36 H 3.491658 1.080610 2.216079 6.607650 2.940787 37 H 4.828989 2.741352 2.729881 4.583012 2.163436 38 H 6.866341 5.069024 4.648033 2.675585 3.408045 39 H 6.187514 5.883574 4.634031 2.675963 3.408639 40 H 3.784647 4.035374 2.687914 4.592330 2.152667 41 H 4.887850 7.130345 6.268553 9.751445 6.896691 42 H 7.643342 10.059212 9.629357 13.923129 10.616099 43 H 6.521973 8.787885 8.672035 13.626734 9.876213 44 H 3.379332 5.139163 5.008480 9.884907 6.130423 45 H 2.557001 3.927586 3.540480 8.132482 4.485903 46 H 2.766966 4.795886 4.187356 8.573605 5.083723 47 H 2.690367 4.482022 4.395353 9.436037 5.582106 48 H 3.436367 5.706798 5.403094 10.241348 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036103 9.076944 9.030514 7.921743 6.711685 27 C 8.697521 9.604570 9.358077 8.135695 7.051827 28 C 10.080762 10.987755 10.716408 9.471816 8.412613 29 C 10.846400 11.853073 11.707762 10.517454 9.376809 30 C 10.332240 11.439095 11.456814 10.361060 9.131143 31 C 8.978963 10.109845 10.189424 9.146382 7.884603 32 H 7.953450 8.405662 8.137972 7.374137 6.863320 33 H 9.106189 10.073674 10.139021 9.241045 8.182241 34 H 5.102346 5.998100 5.845656 4.729252 3.534872 35 H 6.804448 8.074369 8.403125 7.546235 6.171272 36 H 2.932158 4.252793 5.275739 5.289124 4.292073 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246794 9.039211 8.661632 7.387483 6.404948 42 H 11.923443 12.919002 12.744596 11.533571 10.414936 43 H 11.065234 12.224287 12.324731 11.274507 10.011868 44 H 7.094946 8.253681 8.566943 7.790811 6.554447 45 H 5.426295 6.526789 6.825521 6.107127 4.917407 46 H 6.440456 7.428089 7.307361 6.150522 4.919928 47 H 6.779500 7.936372 8.091968 7.127366 5.814966 48 H 7.831839 8.934887 8.934875 7.822107 6.539896 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396932 1.385699 32 H 5.626023 5.614249 6.433245 7.194582 7.204491 33 H 3.176284 3.711900 4.125818 4.112262 3.624207 34 H 3.195794 3.611689 4.996596 5.879335 5.635597 35 H 2.766439 4.044177 5.002281 5.060123 4.107028 36 H 7.302157 8.312180 9.600519 10.033461 9.220992 37 H 8.340600 9.143459 10.514105 11.166344 10.527689 38 H 10.055291 10.628594 12.014157 12.850223 12.390136 39 H 8.143760 8.172649 9.454004 10.591796 10.577423 40 H 5.892778 6.116246 7.454007 8.466859 8.313115 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746291 3.997792 4.938695 4.996665 4.060856 45 H 3.463082 4.490850 5.717363 6.142741 5.438352 46 H 3.324177 3.653332 4.731675 5.436121 5.219455 47 H 4.007229 4.726322 5.636800 5.956637 5.402028 48 H 2.666368 3.192230 3.926179 4.231802 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469436 0.000000 33 H 3.117031 4.163293 0.000000 34 H 4.434857 5.044012 4.993942 0.000000 35 H 2.835626 7.123660 4.774167 3.473890 0.000000 36 H 7.861275 8.764110 8.543541 5.214783 5.207964 37 H 9.150649 8.408897 9.278488 5.630713 6.818251 38 H 11.044633 9.160947 10.911532 7.021595 8.942630 39 H 9.440452 7.427846 9.520316 5.018657 8.083982 40 H 7.126343 6.498485 7.599619 2.751363 5.630527 41 H 3.369672 5.279331 4.275054 3.172774 4.523959 42 H 3.390752 7.975454 4.879329 6.933499 6.066881 43 H 2.136528 7.992431 4.119438 6.556798 4.579396 44 H 2.813774 5.156423 2.672535 3.645167 2.555728 45 H 4.109716 4.603858 3.784603 2.558795 3.023242 46 H 4.246722 7.427924 6.272329 2.645042 3.063049 47 H 4.425812 8.602359 6.839895 3.872954 2.511967 48 H 3.061886 7.887106 5.750238 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312090 0.000000 38 H 4.712098 2.456398 0.000000 39 H 6.303057 4.960268 4.307108 0.000000 40 H 4.764330 4.301391 4.959175 2.472164 0.000000 41 H 8.207375 8.803440 10.084960 7.322841 5.424608 42 H 11.096206 12.249383 13.921541 11.566280 9.484636 43 H 9.735228 11.177748 13.144253 11.542862 9.235219 44 H 6.030017 7.106983 9.060938 8.305944 6.113270 45 H 4.832923 5.529089 7.345067 6.678247 4.606671 46 H 5.806798 6.876026 8.452955 6.377251 4.041480 47 H 5.372132 6.964916 8.865000 7.546078 5.158742 48 H 6.702951 8.111821 9.923881 8.087086 5.702601 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483074 5.997116 4.539383 0.000000 45 H 4.566419 7.202120 6.090180 1.771737 0.000000 46 H 3.494471 6.390171 6.053966 4.766586 4.410885 47 H 4.896048 6.869607 5.980934 4.904253 4.824945 48 H 3.557449 5.127815 4.538181 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527040644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000024 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2762 361. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3052 2485. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000059 0.000000794 0.000000467 2 9 0.000000493 0.000001068 0.000000729 3 9 -0.000000479 0.000000295 -0.000000210 4 8 -0.000000146 -0.000000192 -0.000000078 5 7 0.000000721 -0.000000069 0.000000332 6 7 0.000000955 -0.000000622 0.000000251 7 7 0.000001070 -0.000000547 0.000000255 8 7 -0.000000172 0.000000076 0.000000069 9 7 -0.000000414 -0.000002125 -0.000001188 10 6 0.000000888 -0.000000956 0.000000185 11 6 0.000000984 -0.000000116 0.000000480 12 6 0.000000589 -0.000000043 0.000000283 13 6 0.000000234 0.000000456 0.000000135 14 6 -0.000000091 0.000000614 0.000000238 15 6 -0.000000728 0.000000828 -0.000000026 16 6 -0.000000274 0.000000533 -0.000000060 17 6 0.000000086 0.000000388 0.000000015 18 6 -0.000000247 -0.000000217 0.000000284 19 6 -0.000000238 -0.000001764 -0.000000936 20 6 -0.000000218 -0.000000382 -0.000000279 21 6 -0.000000038 -0.000000609 -0.000000475 22 6 -0.000000036 -0.000000994 -0.000000547 23 6 -0.000000387 -0.000001299 -0.000000723 24 6 -0.000000521 -0.000001170 -0.000000910 25 6 -0.000000400 -0.000000729 -0.000000503 26 6 -0.000000035 0.000000522 0.000000032 27 6 -0.000000198 0.000000323 -0.000000078 28 6 -0.000000351 0.000000402 0.000000255 29 6 -0.000000072 0.000000917 0.000000165 30 6 0.000000009 0.000001135 0.000000508 31 6 -0.000000129 0.000000912 0.000000703 32 1 0.000001091 -0.000001181 0.000000044 33 1 0.000000983 0.000000215 0.000000627 34 1 -0.000000347 -0.000000056 -0.000000084 35 1 -0.000000005 0.000001096 0.000000380 36 1 0.000000119 0.000000349 0.000000171 37 1 0.000000208 -0.000000387 -0.000000097 38 1 0.000000087 -0.000001143 -0.000000476 39 1 -0.000000637 -0.000001418 -0.000000969 40 1 -0.000000557 -0.000000680 -0.000000585 41 1 -0.000000472 0.000000092 -0.000000248 42 1 -0.000000208 0.000001028 0.000000323 43 1 0.000000137 0.000001433 0.000000733 44 1 0.000000658 0.000000523 0.000000524 45 1 0.000000527 0.000000071 0.000000400 46 1 -0.000000861 0.000000565 -0.000000214 47 1 -0.000000878 0.000001059 0.000000028 48 1 -0.000000763 0.000001007 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002125 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000089 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= -4.96D-11 DEPred=-2.09D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00269 0.00305 0.00396 0.00574 Eigenvalues --- 0.00805 0.00949 0.01237 0.01344 0.01620 Eigenvalues --- 0.01795 0.01894 0.02044 0.02067 0.02083 Eigenvalues --- 0.02128 0.02139 0.02173 0.02176 0.02181 Eigenvalues --- 0.02187 0.02202 0.02208 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02290 0.02420 Eigenvalues --- 0.02485 0.02506 0.03090 0.04575 0.04612 Eigenvalues --- 0.04896 0.05081 0.05398 0.05537 0.05596 Eigenvalues --- 0.05649 0.05943 0.06586 0.06606 0.07027 Eigenvalues --- 0.07426 0.08491 0.08541 0.09738 0.12652 Eigenvalues --- 0.14904 0.15550 0.15779 0.15898 0.15959 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16015 0.16049 0.16125 0.16828 0.18343 Eigenvalues --- 0.18985 0.19529 0.20714 0.22027 0.22168 Eigenvalues --- 0.22696 0.22902 0.23322 0.23412 0.23908 Eigenvalues --- 0.24213 0.24381 0.24672 0.24945 0.24996 Eigenvalues --- 0.25065 0.25359 0.25765 0.25906 0.27042 Eigenvalues --- 0.27933 0.28952 0.29411 0.29536 0.30868 Eigenvalues --- 0.31797 0.33319 0.34294 0.34462 0.34556 Eigenvalues --- 0.34577 0.34703 0.34799 0.34810 0.35327 Eigenvalues --- 0.35414 0.35451 0.35471 0.35489 0.35492 Eigenvalues --- 0.35673 0.35855 0.35964 0.36349 0.36417 Eigenvalues --- 0.39893 0.39943 0.40929 0.41682 0.42325 Eigenvalues --- 0.42903 0.43887 0.45361 0.45800 0.46553 Eigenvalues --- 0.46767 0.46839 0.47191 0.47468 0.47698 Eigenvalues --- 0.47923 0.48028 0.49158 0.51405 0.52171 Eigenvalues --- 0.52666 0.53954 0.54831 0.57051 0.59252 Eigenvalues --- 0.62647 0.67640 1.25990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.21375367D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83867736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 -0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84825 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 0.00000 0.00000 2.15682 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 -0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 -0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 -0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 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0.00076 D121 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.706637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979813 6.699714 2 9 0 -1.992309 10.817544 2.789946 3 9 0 2.392326 9.343757 -0.040620 4 8 0 1.083743 8.428028 4.481592 5 7 0 1.110677 11.215305 5.090257 6 7 0 2.126705 10.941882 5.936913 7 7 0 2.679281 12.653632 4.564468 8 7 0 -0.489478 7.380058 6.492418 9 7 0 3.766418 4.199175 11.971760 10 6 0 3.039806 11.829202 5.581817 11 6 0 1.457597 12.233518 4.281794 12 6 0 -0.109578 10.439129 5.114533 13 6 0 -0.053054 9.196327 4.183064 14 6 0 -1.352611 8.344854 4.380027 15 6 0 -1.370221 7.119798 3.456184 16 6 0 -1.475511 7.895920 5.810562 17 6 0 -2.183669 7.277720 8.054573 18 6 0 -0.864118 7.030263 7.772277 19 6 0 2.981140 4.681221 11.261771 20 6 0 0.123521 6.433290 8.681888 21 6 0 -0.110652 6.362395 10.063649 22 6 0 0.819972 5.786434 10.912741 23 6 0 2.016238 5.273101 10.389653 24 6 0 2.265780 5.345116 9.011982 25 6 0 1.325318 5.920489 8.171772 26 6 0 0.072418 9.645730 2.731194 27 6 0 1.188942 9.284086 1.975295 28 6 0 1.303903 9.708463 0.660222 29 6 0 0.340395 10.492300 0.044440 30 6 0 -0.778140 10.860163 0.785752 31 6 0 -0.891000 10.436038 2.100112 32 1 0 3.998005 11.886371 6.081033 33 1 0 0.798195 12.634449 3.524747 34 1 0 0.897265 7.979434 5.330461 35 1 0 -2.210771 8.980018 4.144360 36 1 0 -2.733862 7.070145 8.961170 37 1 0 -1.020723 6.775712 10.485747 38 1 0 0.630767 5.739087 11.979699 39 1 0 3.190650 4.948034 8.607398 40 1 0 1.513753 5.969314 7.105198 41 1 0 1.961279 8.671032 2.422522 42 1 0 0.463673 10.805045 -0.986293 43 1 0 -1.564409 11.471548 0.356842 44 1 0 -0.941926 11.087651 4.836917 45 1 0 -0.251063 10.115322 6.147007 46 1 0 -0.490825 6.496986 3.635824 47 1 0 -2.265870 6.520280 3.637769 48 1 0 -1.371845 7.427834 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928092 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246593 4.795972 0.000000 5 N 5.447377 3.883062 5.609921 2.853088 0.000000 6 N 5.940218 5.185089 6.193178 3.086291 1.350519 7 N 7.633304 5.323899 5.678420 4.517559 2.192204 8 N 2.556038 5.270969 7.405504 2.759834 4.385849 9 N 9.349134 12.699270 13.139715 9.010136 10.180084 10 C 7.220187 5.842960 6.181300 4.074882 2.083277 11 C 6.595761 4.016521 5.282774 3.829026 1.345632 12 C 4.088677 3.015225 5.833949 2.422634 1.446395 13 C 4.036798 2.886145 4.882737 1.404176 2.500708 14 C 2.848788 3.008616 5.879156 2.439888 3.848597 15 C 3.715509 3.808438 5.597356 2.963927 5.059468 16 C 1.737146 4.234039 7.161894 2.932419 4.269136 17 C 1.714592 6.346911 9.525775 4.976483 5.928276 18 C 2.543190 6.359241 8.774853 4.071427 5.348609 19 C 8.188743 11.582810 12.240505 7.975556 9.180439 20 C 3.982807 7.642866 9.471032 4.747999 6.061514 21 C 4.699172 8.734744 10.828188 6.070649 7.055282 22 C 6.073735 9.959960 11.623380 6.957533 7.966082 23 C 6.764583 10.225696 11.202780 6.762270 8.013328 24 C 6.297176 9.316251 9.897209 5.605889 7.153552 25 C 4.981850 7.996990 8.961063 4.468057 6.129998 26 C 5.268143 2.374805 3.627136 2.359972 3.017735 27 C 6.424997 3.624294 2.348533 2.650552 3.665886 28 C 7.595487 4.078087 1.344938 4.036192 4.683280 29 C 7.844371 3.617332 2.353043 4.949960 5.155225 30 C 6.932234 2.343675 3.610296 4.800117 4.714076 31 C 5.611854 1.354363 4.068912 3.688247 3.681703 32 H 8.008387 6.917912 6.820391 4.797007 3.125481 33 H 6.775795 3.409983 5.107029 4.323316 2.135986 34 H 4.098261 4.781080 5.739782 0.978054 3.251785 35 H 2.846023 2.293179 6.231763 3.357416 4.113787 36 H 2.448537 7.257886 10.605627 6.040246 6.851773 37 H 4.423351 8.746756 11.359936 6.573340 7.305077 38 H 6.769946 10.822329 12.672205 7.978546 8.813834 39 H 7.122432 9.754844 9.733854 5.794109 7.481661 40 H 4.926476 7.376938 7.951193 3.621256 5.634082 41 H 6.560887 4.513687 2.589484 2.251419 3.783339 42 H 8.877827 4.504662 2.597954 5.994369 6.124654 43 H 7.374773 2.555546 4.510125 5.769687 5.443066 44 H 4.150119 2.316539 6.160257 3.362021 2.072114 45 H 3.497716 3.846416 6.772706 2.720713 2.044753 46 H 4.208346 4.651580 5.471098 2.631257 5.190638 47 H 3.463411 4.388635 6.572774 3.946068 5.962721 48 H 4.611389 3.467152 4.882060 3.366141 5.263403 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454165 6.447372 0.000000 9 N 9.196311 11.292815 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978810 0.000000 11 C 2.203509 1.322465 5.677503 11.358561 2.087323 12 C 2.435166 3.603377 3.376508 10.048977 3.474087 13 C 3.297620 4.423130 2.970255 10.011178 4.295850 14 C 4.612384 5.903875 2.477503 10.051145 5.733961 15 C 5.743764 6.946227 3.172090 10.364850 6.793021 16 C 4.719090 6.438235 1.305107 8.894049 5.992589 17 C 6.040686 8.045467 2.306748 7.760498 7.356304 18 C 5.254935 7.380243 1.378678 6.862403 6.562664 19 C 8.263174 10.416540 6.486574 1.163234 9.130112 20 C 5.645798 7.885284 2.462908 5.393072 6.872483 21 C 6.558004 8.809334 3.732672 4.832399 7.739391 22 C 7.283204 9.534988 4.877864 3.510335 8.358317 23 C 7.209311 9.425743 5.089825 2.592202 8.194232 24 C 6.387424 8.565382 4.252134 3.510752 7.376214 25 C 5.554386 7.757645 2.871246 4.833405 6.675344 26 C 4.022032 4.382249 4.426714 11.344543 4.658218 27 C 4.395692 4.503195 5.181391 11.507781 4.786473 28 C 5.481039 5.080238 6.530864 12.820574 5.633204 29 C 6.173675 5.529231 7.207715 13.914095 6.303704 30 C 5.914327 5.426692 6.690328 13.789436 6.206286 31 C 4.907491 4.872133 5.365872 12.571374 5.432717 32 H 2.101094 2.151207 6.372880 9.687481 1.081956 33 H 3.232378 2.149389 6.170397 12.301066 3.147187 34 H 3.264262 5.060677 1.905898 8.162674 4.412979 35 H 5.086832 6.130623 3.322062 10.947668 6.144322 36 H 6.910976 8.933556 3.350827 7.717497 8.209987 37 H 6.924966 9.126966 4.073590 5.635911 8.128603 38 H 8.113086 10.343741 5.835922 3.493379 9.155646 39 H 6.647532 8.716824 4.891955 3.494457 7.518469 40 H 5.144612 7.245266 2.525595 5.647240 6.244023 41 H 4.187489 4.578707 4.923096 10.697849 4.595477 42 H 7.121459 6.255968 8.280709 14.914985 7.129196 43 H 6.711339 6.091827 7.452588 14.704131 6.973313 44 H 3.263087 3.954702 4.085540 10.978415 4.118127 45 H 2.526088 4.187405 2.767277 9.223269 3.753218 46 H 5.648325 6.986862 2.989974 9.638043 6.684668 47 H 6.643143 7.932925 3.470419 10.546631 7.753333 48 H 6.086297 6.954983 4.179108 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393574 1.554151 0.000000 14 C 4.798815 2.543740 1.566094 0.000000 15 C 5.901552 3.918838 2.564226 1.534457 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817588 3.915574 4.672453 18 C 6.681893 4.387858 4.269908 3.670713 4.346586 19 C 10.396079 8.971877 8.927520 8.919753 9.263270 20 C 7.401570 5.369088 5.282516 4.933462 5.478187 21 C 8.388047 6.411982 6.528075 6.146231 6.768955 22 C 9.270433 7.492053 7.594610 7.344520 7.885115 23 C 9.277146 7.683347 7.628592 7.543236 7.934191 24 C 8.395114 6.839693 6.597520 6.598954 6.872910 25 C 7.416452 5.641253 5.342360 5.237001 5.562467 26 C 3.319598 2.518513 1.525002 2.538038 2.997857 27 C 3.753834 3.588188 2.534659 3.622759 3.664217 28 C 4.417613 4.729977 3.809728 4.770056 4.655054 29 C 4.715416 5.090299 4.354602 5.125925 5.093130 30 C 4.371147 4.400294 3.851730 4.424433 4.633800 31 C 3.675130 3.114059 2.564708 3.127962 3.614697 32 H 3.132323 4.461039 5.220125 6.638136 7.643815 33 H 1.081054 2.858479 3.602594 4.874227 5.926052 34 H 4.417116 2.666544 1.923657 2.469574 3.064862 35 H 4.905209 2.735919 2.168878 1.093349 2.154189 36 H 8.131747 5.747481 5.876877 4.951728 5.671582 37 H 8.626630 6.565116 6.820526 6.312857 7.046651 38 H 10.105396 8.352784 8.556146 8.275193 8.863442 39 H 8.648272 7.296831 6.938613 7.074622 7.214784 40 H 6.871319 5.155308 4.626810 4.613652 4.791265 41 H 4.049925 3.829038 2.726349 3.862652 3.817548 42 H 5.548077 6.138614 5.438495 6.176473 6.056386 43 H 5.011823 5.081146 4.701149 5.099715 5.346154 44 H 2.716410 1.091080 2.189686 2.810755 4.222998 45 H 3.299287 1.091271 2.177346 2.733164 4.179259 46 H 6.092736 4.227578 2.788828 2.170513 1.092475 47 H 6.849822 4.710393 3.514987 2.171189 1.092970 48 H 5.883212 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610838 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452338 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545535 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755891 10.289691 6.762628 27 C 4.871918 7.235857 6.549792 10.518411 7.364819 28 C 6.126699 8.529249 7.902809 11.852389 8.744552 29 C 6.579275 8.992589 8.553129 12.906227 9.546105 30 C 5.875523 8.224668 7.967877 12.730219 9.097206 31 C 4.534456 6.863058 6.616154 11.491187 7.769879 32 H 6.779103 7.959122 7.076887 8.932426 7.177198 33 H 5.731347 7.622688 7.225766 11.308431 8.093557 34 H 2.422300 4.171970 3.156875 7.099378 3.771114 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741362 2.729879 4.583013 2.163435 38 H 6.866337 5.069029 4.648033 2.675585 3.408045 39 H 6.187519 5.883567 4.634031 2.675963 3.408639 40 H 3.784653 4.035365 2.687913 4.592331 2.152666 41 H 4.887856 7.130351 6.268562 9.751463 6.896703 42 H 7.643342 10.059209 9.629359 13.923143 10.616104 43 H 6.521969 8.787875 8.672030 13.626740 9.876211 44 H 3.379325 5.139145 5.008472 9.884915 6.130420 45 H 2.556993 3.927564 3.540471 8.132490 4.485900 46 H 2.766967 4.795895 4.187359 8.573599 5.083723 47 H 2.690368 4.482034 4.395356 9.436030 5.582105 48 H 3.436368 5.706804 5.403096 10.241344 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036087 9.076933 9.030521 7.921769 6.711711 27 C 8.697510 9.604564 9.358090 8.135726 7.051858 28 C 10.080752 10.987749 10.716421 9.471848 8.412644 29 C 10.846387 11.853065 11.707772 10.517482 9.376836 30 C 10.332222 11.439082 11.456820 10.361084 9.131166 31 C 8.978944 10.109831 10.189428 9.146404 7.884625 32 H 7.953402 8.405625 8.137994 7.374218 6.863395 33 H 9.106146 10.073641 10.139034 9.241100 8.182295 34 H 5.102330 5.998089 5.845662 4.729277 3.534901 35 H 6.804442 8.074365 8.403126 7.546242 6.171279 36 H 2.932166 4.252797 5.275734 5.289113 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246789 9.039209 8.661648 7.387519 6.404983 42 H 11.923431 12.918994 12.744607 11.533600 10.414964 43 H 11.065214 12.224271 12.324735 11.274528 10.011888 44 H 7.094913 8.253655 8.566948 7.790845 6.554481 45 H 5.426257 6.526761 6.825526 6.107164 4.917446 46 H 6.440464 7.428094 7.307357 6.150508 4.919913 47 H 6.779515 7.936383 8.091962 7.127344 5.814943 48 H 7.831843 8.934889 8.934872 7.822099 6.539887 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626023 5.614251 6.433247 7.194582 7.204489 33 H 3.176306 3.711929 4.125849 4.112288 3.624225 34 H 3.195795 3.611694 4.996602 5.879339 5.635598 35 H 2.766435 4.044175 5.002278 5.060118 4.107022 36 H 7.302153 8.312182 9.600520 10.033458 9.220984 37 H 8.340566 9.143432 10.514078 11.166314 10.527653 38 H 10.055270 10.628578 12.014142 12.850204 12.390112 39 H 8.143801 8.172697 9.454053 10.591841 10.577463 40 H 5.892826 6.116300 7.454058 8.466905 8.313157 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997790 4.938692 4.996661 4.060851 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324182 3.653341 4.731685 5.436130 5.219462 47 H 4.007232 4.726327 5.636805 5.956641 5.402030 48 H 2.666371 3.192234 3.926184 4.231807 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117045 4.163293 0.000000 34 H 4.434857 5.044017 4.993955 0.000000 35 H 2.835620 7.123658 4.774166 3.473887 0.000000 36 H 7.861265 8.764089 8.543512 5.214780 5.207964 37 H 9.150611 8.408803 9.278404 5.630683 6.818238 38 H 11.044608 9.160876 10.911473 7.021576 8.942623 39 H 9.440489 7.427979 9.520408 5.018697 8.083994 40 H 7.126384 6.498615 7.599716 2.751424 5.630540 41 H 3.369672 5.279334 4.275083 3.172782 4.523959 42 H 3.390752 7.975454 4.879354 6.933503 6.066875 43 H 2.136528 7.992428 4.119449 6.556797 4.579389 44 H 2.813768 5.156423 2.672526 3.645164 2.555723 45 H 4.109713 4.603862 3.784599 2.558793 3.023238 46 H 4.246727 7.427929 6.272349 2.645041 3.063049 47 H 4.425813 8.602361 6.839907 3.872952 2.511967 48 H 3.061891 7.887108 5.750258 3.740997 2.475623 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712107 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472165 0.000000 41 H 8.207381 8.803418 10.084949 7.322893 5.424668 42 H 11.096203 12.249353 13.921522 11.566326 9.484682 43 H 9.735216 11.177710 13.144227 11.542899 9.235257 44 H 6.029996 7.106920 9.060896 8.305999 6.113333 45 H 4.832899 5.529018 7.345022 6.678307 4.606744 46 H 5.806809 6.876039 8.452965 6.377230 4.041451 47 H 5.372147 6.964943 8.865019 7.546044 5.158699 48 H 6.702959 8.111828 9.923887 8.087074 5.702586 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997111 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494481 6.390181 6.053972 4.766584 4.410883 47 H 4.896055 6.869612 5.980935 4.904249 4.824941 48 H 3.557453 5.127822 4.538186 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1521465443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000027 0.000010 -0.000016 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3228 431. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000073 0.000000715 0.000000488 2 9 0.000000241 0.000001158 0.000000655 3 9 -0.000000521 0.000000265 -0.000000159 4 8 -0.000000023 0.000000078 -0.000000514 5 7 0.000000690 -0.000000279 0.000000287 6 7 0.000000752 -0.000000516 0.000000181 7 7 0.000001250 -0.000000608 0.000000311 8 7 -0.000000111 0.000000025 -0.000000329 9 7 -0.000000458 -0.000002060 -0.000001254 10 6 0.000001031 -0.000000824 0.000000161 11 6 0.000000879 -0.000000184 0.000000559 12 6 0.000000622 0.000000283 0.000000303 13 6 -0.000000025 0.000000510 0.000000159 14 6 -0.000000371 0.000000395 0.000000148 15 6 -0.000000663 0.000000961 0.000000092 16 6 -0.000000250 0.000000601 0.000000291 17 6 -0.000000184 0.000000440 0.000000070 18 6 -0.000000089 0.000000099 -0.000000061 19 6 -0.000000309 -0.000001761 -0.000000949 20 6 -0.000000127 -0.000000507 -0.000000389 21 6 -0.000000037 -0.000000575 -0.000000227 22 6 -0.000000031 -0.000001104 -0.000000523 23 6 -0.000000287 -0.000001330 -0.000000732 24 6 -0.000000468 -0.000001117 -0.000000763 25 6 -0.000000405 -0.000000758 -0.000000616 26 6 -0.000000020 0.000000486 0.000000375 27 6 -0.000000265 0.000000285 0.000000062 28 6 -0.000000391 0.000000584 -0.000000034 29 6 -0.000000148 0.000000850 0.000000406 30 6 0.000000095 0.000001063 0.000000594 31 6 0.000000144 0.000000989 0.000000322 32 1 0.000001111 -0.000001216 0.000000020 33 1 0.000000961 0.000000180 0.000000577 34 1 -0.000000130 -0.000000409 0.000000141 35 1 -0.000000079 0.000000937 0.000000464 36 1 0.000000015 0.000000315 0.000000193 37 1 0.000000154 -0.000000436 -0.000000079 38 1 0.000000047 -0.000001160 -0.000000497 39 1 -0.000000632 -0.000001365 -0.000000997 40 1 -0.000000526 -0.000000601 -0.000000594 41 1 -0.000000335 -0.000000060 -0.000000145 42 1 -0.000000214 0.000000996 0.000000390 43 1 0.000000194 0.000001392 0.000000752 44 1 0.000000683 0.000000484 0.000000671 45 1 0.000000606 0.000000097 0.000000330 46 1 -0.000000858 0.000000551 -0.000000216 47 1 -0.000000841 0.000001094 0.000000028 48 1 -0.000000753 0.000001034 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000630 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 0.000000077 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= 1.59D-11 DEPred=-2.71D-11 R=-5.88D-01 Trust test=-5.88D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00263 0.00306 0.00394 0.00584 Eigenvalues --- 0.00798 0.00944 0.01209 0.01365 0.01618 Eigenvalues --- 0.01795 0.01893 0.02044 0.02068 0.02082 Eigenvalues --- 0.02128 0.02138 0.02173 0.02176 0.02181 Eigenvalues --- 0.02188 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02292 0.02412 Eigenvalues --- 0.02485 0.02506 0.03099 0.04562 0.04625 Eigenvalues --- 0.04881 0.05082 0.05415 0.05538 0.05594 Eigenvalues --- 0.05718 0.05940 0.06493 0.06606 0.07057 Eigenvalues --- 0.07433 0.08456 0.08543 0.09741 0.12652 Eigenvalues --- 0.14946 0.15526 0.15772 0.15893 0.15957 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16015 0.16051 0.16128 0.16834 0.18329 Eigenvalues --- 0.18860 0.19462 0.20662 0.22020 0.22077 Eigenvalues --- 0.22579 0.22902 0.23338 0.23423 0.23910 Eigenvalues --- 0.24202 0.24436 0.24679 0.24943 0.24990 Eigenvalues --- 0.25065 0.25375 0.25773 0.25898 0.27180 Eigenvalues --- 0.27964 0.28943 0.29412 0.29624 0.30858 Eigenvalues --- 0.31805 0.33345 0.34313 0.34461 0.34554 Eigenvalues --- 0.34584 0.34695 0.34772 0.34810 0.35327 Eigenvalues --- 0.35414 0.35452 0.35474 0.35491 0.35493 Eigenvalues --- 0.35675 0.35856 0.35963 0.36351 0.36454 Eigenvalues --- 0.39884 0.39938 0.40897 0.41685 0.42318 Eigenvalues --- 0.42879 0.43944 0.45368 0.45747 0.46556 Eigenvalues --- 0.46762 0.46824 0.47200 0.47478 0.47712 Eigenvalues --- 0.47931 0.48025 0.49122 0.51357 0.52150 Eigenvalues --- 0.52656 0.53944 0.54927 0.57102 0.59251 Eigenvalues --- 0.62777 0.67610 1.25966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.26863690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87266073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84825 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.414571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965501 7.979809 6.699717 2 9 0 -1.992310 10.817551 2.789943 3 9 0 2.392322 9.343740 -0.040615 4 8 0 1.083737 8.428030 4.481594 5 7 0 1.110683 11.215302 5.090256 6 7 0 2.126703 10.941881 5.936923 7 7 0 2.679306 12.653605 4.564457 8 7 0 -0.489483 7.380065 6.492421 9 7 0 3.766431 4.199191 11.971753 10 6 0 3.039816 11.829187 5.581820 11 6 0 1.457619 12.233500 4.281781 12 6 0 -0.109577 10.439135 5.114533 13 6 0 -0.053060 9.196331 4.183067 14 6 0 -1.352619 8.344861 4.380032 15 6 0 -1.370232 7.119806 3.456189 16 6 0 -1.475518 7.895927 5.810566 17 6 0 -2.183675 7.277714 8.054574 18 6 0 -0.864122 7.030264 7.772279 19 6 0 2.981150 4.681234 11.261765 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110670 6.362357 10.063644 22 6 0 0.819957 5.786398 10.912734 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265801 5.345164 9.011984 25 6 0 1.325336 5.920534 8.171775 26 6 0 0.072413 9.645730 2.731196 27 6 0 1.188936 9.284080 1.975299 28 6 0 1.303900 9.708453 0.660226 29 6 0 0.340395 10.492293 0.044441 30 6 0 -0.778138 10.860162 0.785751 31 6 0 -0.891002 10.436041 2.100112 32 1 0 3.998012 11.886354 6.081042 33 1 0 0.798226 12.634425 3.524723 34 1 0 0.897259 7.979435 5.330464 35 1 0 -2.210779 8.980027 4.144367 36 1 0 -2.733869 7.070134 8.961169 37 1 0 -1.020757 6.775638 10.485741 38 1 0 0.630739 5.739019 11.979688 39 1 0 3.190687 4.948117 8.607402 40 1 0 1.513784 5.969389 7.105205 41 1 0 1.961271 8.671024 2.422528 42 1 0 0.463676 10.805034 -0.986293 43 1 0 -1.564405 11.471548 0.356838 44 1 0 -0.941922 11.087662 4.836917 45 1 0 -0.251063 10.115331 6.147009 46 1 0 -0.490837 6.496993 3.635827 47 1 0 -2.265882 6.520290 3.637774 48 1 0 -1.371857 7.427844 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928105 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795967 0.000000 5 N 5.447389 3.883068 5.609918 2.853083 0.000000 6 N 5.940225 5.185096 6.193187 3.086294 1.350518 7 N 7.633318 5.323907 5.678402 4.517543 2.192204 8 N 2.556038 5.270972 7.405496 2.759832 4.385845 9 N 9.349136 12.699269 13.139693 9.010128 10.180069 10 C 7.220196 5.842969 6.181300 4.074876 2.083277 11 C 6.595778 4.016529 5.282754 3.829010 1.345632 12 C 4.088691 3.015229 5.833948 2.422634 1.446395 13 C 4.036802 2.886147 4.882736 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715503 3.808436 5.597351 2.963927 5.059466 16 C 1.737145 4.234044 7.161890 2.932420 4.269137 17 C 1.714591 6.346921 9.525770 4.976484 5.928286 18 C 2.543190 6.359247 8.774845 4.071426 5.348611 19 C 8.188744 11.582809 12.240485 7.975549 9.180425 20 C 3.982807 7.642871 9.471021 4.747996 6.061512 21 C 4.699171 8.734761 10.828189 6.070658 7.055307 22 C 6.073735 9.959974 11.623376 6.957540 7.966101 23 C 6.764584 10.225697 11.202762 6.762264 8.013317 24 C 6.297178 9.316240 9.897179 5.605869 7.153513 25 C 4.981852 7.996979 8.961035 4.468035 6.129959 26 C 5.268147 2.374805 3.627136 2.359970 3.017735 27 C 6.424998 3.624294 2.348533 2.650547 3.665883 28 C 7.595489 4.078087 1.344938 4.036188 4.683279 29 C 7.844376 3.617332 2.353043 4.949956 5.155225 30 C 6.932242 2.343675 3.610296 4.800114 4.714079 31 C 5.611862 1.354363 4.068912 3.688246 3.681705 32 H 8.008393 6.917921 6.820396 4.797004 3.125481 33 H 6.775816 3.409989 5.106993 4.323295 2.135986 34 H 4.098264 4.781084 5.739776 0.978055 3.251782 35 H 2.846025 2.293183 6.231766 3.357418 4.113790 36 H 2.448535 7.257898 10.605623 6.040247 6.851785 37 H 4.423351 8.746787 11.359949 6.573361 7.305129 38 H 6.769946 10.822351 12.672209 7.978559 8.813869 39 H 7.122434 9.754822 9.733811 5.794076 7.481599 40 H 4.926479 7.376914 7.951152 3.621214 5.634013 41 H 6.560884 4.513688 2.589484 2.251413 3.783335 42 H 8.877832 4.504662 2.597954 5.994365 6.124654 43 H 7.374783 2.555546 4.510125 5.769685 5.443070 44 H 4.150138 2.316545 6.160257 3.362022 2.072115 45 H 3.497730 3.846420 6.772704 2.720714 2.044752 46 H 4.208340 4.651577 5.471088 2.631256 5.190633 47 H 3.463403 4.388635 6.572769 3.946067 5.962720 48 H 4.611384 3.467147 4.882056 3.366141 5.263400 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454160 6.447363 0.000000 9 N 9.196290 11.292785 7.632421 0.000000 10 C 1.321811 1.358183 5.751506 9.978780 0.000000 11 C 2.203508 1.322465 5.677496 11.358539 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011171 4.295849 14 C 4.612386 5.903871 2.477503 10.051143 5.733960 15 C 5.743767 6.946218 3.172090 10.364851 6.793018 16 C 4.719089 6.438234 1.305107 8.894049 5.992587 17 C 6.040690 8.045477 2.306748 7.760500 7.356309 18 C 5.254933 7.380242 1.378678 6.862403 6.562660 19 C 8.263155 10.416514 6.486573 1.163234 9.130085 20 C 5.645791 7.885276 2.462908 5.393073 6.872473 21 C 6.558026 8.809361 3.732675 4.832399 7.739415 22 C 7.283219 9.535006 4.877866 3.510335 8.358332 23 C 7.209296 9.425722 5.089825 2.592202 8.194210 24 C 6.387377 8.565325 4.252130 3.510752 7.376155 25 C 5.554339 7.757592 2.871242 4.833405 6.675290 26 C 4.022039 4.382242 4.426711 11.344533 4.658221 27 C 4.395700 4.503181 5.181385 11.507765 4.786473 28 C 5.481048 5.080224 6.530858 12.820557 5.633206 29 C 6.173684 5.529224 7.207711 13.914080 6.303708 30 C 5.914335 5.426691 6.690327 13.789426 6.206292 31 C 4.907498 4.872133 5.365872 12.571367 5.432723 32 H 2.101094 2.151207 6.372871 9.687444 1.081956 33 H 3.232378 2.149390 6.170391 12.301046 3.147187 34 H 3.264263 5.060665 1.905896 8.162666 4.412972 35 H 5.086834 6.130626 3.322061 10.947666 6.144325 36 H 6.910981 8.933571 3.350828 7.717501 8.209995 37 H 6.925015 9.127025 4.073597 5.635910 8.128656 38 H 8.113118 10.343780 5.835926 3.493379 9.155682 39 H 6.647460 8.716735 4.891949 3.494457 7.518379 40 H 5.144534 7.245177 2.525587 5.647239 6.243934 41 H 4.187497 4.578688 4.923087 10.697831 4.595474 42 H 7.121468 6.255961 8.280705 14.914969 7.129201 43 H 6.711347 6.091830 7.452588 14.704123 6.973321 44 H 3.263085 3.954706 4.085543 10.978410 4.118128 45 H 2.526083 4.187406 2.767279 9.223265 3.753215 46 H 5.648327 6.986848 2.989974 9.638044 6.684662 47 H 6.643144 7.932918 3.470420 10.546635 7.753331 48 H 6.086300 6.954973 4.179108 11.326751 6.993501 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393566 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454816 2.969539 2.522537 1.504352 2.481238 17 C 7.214763 4.789603 4.817591 3.915573 4.672448 18 C 6.681895 4.387864 4.269908 3.670713 4.346585 19 C 10.396059 8.971871 8.927514 8.919752 9.263271 20 C 7.401566 5.369090 5.282514 4.933461 5.478186 21 C 8.388075 6.412006 6.528087 6.146235 6.768950 22 C 9.270452 7.492071 7.594618 7.344523 7.885111 23 C 9.277131 7.683344 7.628588 7.543235 7.934191 24 C 8.395067 6.839669 6.597502 6.598948 6.872914 25 C 7.416407 5.641228 5.342341 5.236995 5.562472 26 C 3.319587 2.518513 1.525002 2.538038 2.997854 27 C 3.753815 3.588186 2.534658 3.622758 3.664213 28 C 4.417596 4.729976 3.809727 4.770056 4.655049 29 C 4.715405 5.090299 4.354601 5.125925 5.093126 30 C 4.371143 4.400295 3.851730 4.424434 4.633797 31 C 3.675127 3.114060 2.564708 3.127964 3.614694 32 H 3.132323 4.461039 5.220126 6.638136 7.643813 33 H 1.081054 2.858479 3.602582 4.874222 5.926038 34 H 4.417104 2.666546 1.923658 2.469576 3.064863 35 H 4.905212 2.735922 2.168879 1.093349 2.154189 36 H 8.131764 5.747493 5.876879 4.951727 5.671577 37 H 8.626687 6.565160 6.820550 6.312866 7.046644 38 H 10.105433 8.352814 8.556160 8.275197 8.863436 39 H 8.648198 7.296790 6.938584 7.074613 7.214791 40 H 6.871242 5.155259 4.626775 4.613643 4.791276 41 H 4.049904 3.829036 2.726347 3.862650 3.817544 42 H 5.548066 6.138614 5.438494 6.176473 6.056382 43 H 5.011824 5.081148 4.701149 5.099717 5.346151 44 H 2.716416 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733166 4.179261 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171188 1.092970 48 H 5.883200 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028464 2.502827 3.717663 1.403255 22 C 5.979250 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755890 10.289683 6.762625 27 C 4.871915 7.235855 6.549787 10.518397 7.364811 28 C 6.126697 8.529247 7.902804 11.852373 8.744544 29 C 6.579275 8.992590 8.553127 12.906214 9.546099 30 C 5.875525 8.224673 7.967878 12.730211 9.097205 31 C 4.534458 6.863064 6.616156 11.491181 7.769879 32 H 6.779100 7.959124 7.076881 8.932394 7.177185 33 H 5.731349 7.622705 7.225770 11.308414 8.093555 34 H 2.422301 4.171971 3.156873 7.099371 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741356 2.729880 4.583013 2.163436 38 H 6.866340 5.069026 4.648033 2.675585 3.408045 39 H 6.187515 5.883572 4.634031 2.675963 3.408639 40 H 3.784648 4.035371 2.687914 4.592331 2.152666 41 H 4.887851 7.130345 6.268554 9.751445 6.896692 42 H 7.643341 10.059211 9.629357 13.923129 10.616099 43 H 6.521972 8.787882 8.672033 13.626734 9.876212 44 H 3.379333 5.139160 5.008480 9.884912 6.130425 45 H 2.556998 3.927578 3.540478 8.132487 4.485904 46 H 2.766966 4.795889 4.187356 8.573599 5.083721 47 H 2.690367 4.482027 4.395353 9.436032 5.582104 48 H 3.436368 5.706800 5.403094 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036096 9.076939 9.030514 7.921749 6.711691 27 C 8.697515 9.604565 9.358077 8.135700 7.051833 28 C 10.080756 10.987750 10.716408 9.471822 8.412619 29 C 10.846394 11.853068 11.707762 10.517459 9.376814 30 C 10.332234 11.439089 11.456814 10.361065 9.131148 31 C 8.978957 10.109840 10.189424 9.146387 7.884608 32 H 7.953423 8.405638 8.137967 7.374153 6.863335 33 H 9.106175 10.073662 10.139021 9.241057 8.182254 34 H 5.102338 5.998094 5.845655 4.729258 3.534879 35 H 6.804446 8.074368 8.403125 7.546236 6.171273 36 H 2.932161 4.252795 5.275739 5.289121 4.292070 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246789 9.039206 8.661631 7.387489 6.404954 42 H 11.923437 12.918997 12.744596 11.533576 10.414941 43 H 11.065227 12.224281 12.324731 11.274511 10.011873 44 H 7.094939 8.253676 8.566947 7.790824 6.554460 45 H 5.426284 6.526782 6.825525 6.107142 4.917422 46 H 6.440457 7.428089 7.307357 6.150514 4.919920 47 H 6.779504 7.936374 8.091964 7.127356 5.814956 48 H 7.831839 8.934886 8.934871 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626027 5.614255 6.433253 7.194589 7.204497 33 H 3.176285 3.711897 4.125816 4.112262 3.624210 34 H 3.195794 3.611690 4.996597 5.879336 5.635597 35 H 2.766438 4.044177 5.002281 5.060122 4.107027 36 H 7.302155 8.312180 9.600519 10.033460 9.220990 37 H 8.340588 9.143448 10.514095 11.166334 10.527678 38 H 10.055283 10.628585 12.014149 12.850215 12.390127 39 H 8.143770 8.172659 9.454014 10.591806 10.577432 40 H 5.892791 6.116260 7.454020 8.466870 8.313126 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490850 5.717364 6.142740 5.438351 46 H 3.324178 3.653334 4.731677 5.436122 5.219456 47 H 4.007229 4.726323 5.636801 5.956638 5.402028 48 H 2.666368 3.192231 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469441 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044012 4.993941 0.000000 35 H 2.835625 7.123660 4.774169 3.473889 0.000000 36 H 7.861272 8.764093 8.543534 5.214781 5.207965 37 H 9.150637 8.408855 9.278463 5.630701 6.818248 38 H 11.044624 9.160910 10.911513 7.021586 8.942628 39 H 9.440461 7.427880 9.520338 5.018667 8.083985 40 H 7.126354 6.498521 7.599643 2.751380 5.630530 41 H 3.369672 5.279335 4.275050 3.172775 4.523959 42 H 3.390752 7.975463 4.879329 6.933500 6.066880 43 H 2.136528 7.992438 4.119442 6.556798 4.579394 44 H 2.813771 5.156423 2.672535 3.645168 2.555729 45 H 4.109714 4.603858 3.784604 2.558797 3.023239 46 H 4.246722 7.427924 6.272329 2.645041 3.063049 47 H 4.425812 8.602358 6.839897 3.872953 2.511967 48 H 3.061886 7.887108 5.750239 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312098 0.000000 38 H 4.712102 2.456398 0.000000 39 H 6.303053 4.960268 4.307108 0.000000 40 H 4.764325 4.301390 4.959176 2.472164 0.000000 41 H 8.207375 8.803430 10.084952 7.322852 5.424623 42 H 11.096205 12.249373 13.921533 11.566289 9.484647 43 H 9.735225 11.177737 13.144245 11.542870 9.235229 44 H 6.030013 7.106967 9.060927 8.305963 6.113291 45 H 4.832913 5.529067 7.345055 6.678269 4.606697 46 H 5.806802 6.876029 8.452956 6.377240 4.041467 47 H 5.372138 6.964925 8.865005 7.546063 5.158725 48 H 6.702954 8.111823 9.923882 8.087078 5.702593 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997113 4.539380 0.000000 45 H 4.566420 7.202120 6.090178 1.771737 0.000000 46 H 3.494473 6.390173 6.053967 4.766586 4.410884 47 H 4.896050 6.869608 5.980934 4.904254 4.824943 48 H 3.557451 5.127817 4.538181 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527711141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000020 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3117 1485. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000032 0.000000835 0.000000375 2 9 0.000000437 0.000001091 0.000000702 3 9 -0.000000495 0.000000287 -0.000000187 4 8 -0.000000196 -0.000000108 -0.000000058 5 7 0.000000792 -0.000000063 0.000000307 6 7 0.000000919 -0.000000690 0.000000270 7 7 0.000001000 -0.000000548 0.000000235 8 7 -0.000000241 0.000000154 0.000000083 9 7 -0.000000391 -0.000002127 -0.000001172 10 6 0.000000902 -0.000000931 0.000000177 11 6 0.000001014 -0.000000065 0.000000442 12 6 0.000000554 0.000000014 0.000000331 13 6 0.000000205 0.000000369 0.000000183 14 6 -0.000000140 0.000000635 0.000000277 15 6 -0.000000724 0.000000812 -0.000000020 16 6 -0.000000238 0.000000472 0.000000011 17 6 0.000000104 0.000000369 0.000000076 18 6 -0.000000150 -0.000000222 0.000000094 19 6 -0.000000289 -0.000001757 -0.000000964 20 6 -0.000000222 -0.000000395 -0.000000292 21 6 -0.000000007 -0.000000621 -0.000000410 22 6 -0.000000052 -0.000000995 -0.000000525 23 6 -0.000000373 -0.000001286 -0.000000773 24 6 -0.000000510 -0.000001170 -0.000000882 25 6 -0.000000380 -0.000000751 -0.000000502 26 6 -0.000000025 0.000000537 0.000000095 27 6 -0.000000190 0.000000312 -0.000000067 28 6 -0.000000322 0.000000430 0.000000170 29 6 -0.000000130 0.000000910 0.000000232 30 6 0.000000021 0.000001122 0.000000534 31 6 -0.000000059 0.000000953 0.000000584 32 1 0.000001103 -0.000001198 0.000000046 33 1 0.000000997 0.000000185 0.000000647 34 1 -0.000000309 -0.000000059 -0.000000151 35 1 -0.000000010 0.000001048 0.000000399 36 1 0.000000075 0.000000349 0.000000215 37 1 0.000000185 -0.000000394 -0.000000095 38 1 0.000000082 -0.000001152 -0.000000486 39 1 -0.000000644 -0.000001400 -0.000000967 40 1 -0.000000551 -0.000000664 -0.000000572 41 1 -0.000000447 0.000000064 -0.000000233 42 1 -0.000000206 0.000001023 0.000000330 43 1 0.000000160 0.000001421 0.000000739 44 1 0.000000675 0.000000492 0.000000558 45 1 0.000000550 0.000000079 0.000000376 46 1 -0.000000871 0.000000562 -0.000000219 47 1 -0.000000869 0.000001066 0.000000026 48 1 -0.000000763 0.000001004 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000061 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= -7.73D-12 DEPred=-1.41D-11 R= 5.47D-01 Trust test= 5.47D-01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00268 0.00304 0.00396 0.00554 Eigenvalues --- 0.00804 0.00947 0.01229 0.01348 0.01620 Eigenvalues --- 0.01795 0.01896 0.02044 0.02068 0.02083 Eigenvalues --- 0.02128 0.02139 0.02173 0.02177 0.02182 Eigenvalues --- 0.02188 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02235 0.02254 0.02260 0.02292 0.02416 Eigenvalues --- 0.02485 0.02505 0.03092 0.04584 0.04621 Eigenvalues --- 0.04889 0.05081 0.05402 0.05539 0.05592 Eigenvalues --- 0.05676 0.05953 0.06587 0.06611 0.07052 Eigenvalues --- 0.07438 0.08484 0.08546 0.09746 0.12646 Eigenvalues --- 0.14921 0.15541 0.15783 0.15906 0.15961 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16016 0.16053 0.16128 0.16836 0.18366 Eigenvalues --- 0.18974 0.19554 0.20680 0.22029 0.22150 Eigenvalues --- 0.22669 0.22900 0.23325 0.23410 0.23902 Eigenvalues --- 0.24212 0.24412 0.24683 0.24942 0.24990 Eigenvalues --- 0.25072 0.25370 0.25776 0.25940 0.27114 Eigenvalues --- 0.27947 0.28966 0.29415 0.29569 0.30871 Eigenvalues --- 0.31853 0.33357 0.34341 0.34462 0.34553 Eigenvalues --- 0.34597 0.34707 0.34803 0.34811 0.35327 Eigenvalues --- 0.35414 0.35453 0.35478 0.35490 0.35494 Eigenvalues --- 0.35675 0.35854 0.35965 0.36360 0.36503 Eigenvalues --- 0.39877 0.39954 0.40914 0.41691 0.42322 Eigenvalues --- 0.42886 0.43924 0.45363 0.45742 0.46552 Eigenvalues --- 0.46764 0.46842 0.47226 0.47482 0.47725 Eigenvalues --- 0.47936 0.48030 0.49047 0.51412 0.52171 Eigenvalues --- 0.52701 0.53903 0.54937 0.57030 0.59251 Eigenvalues --- 0.62657 0.67686 1.25953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.59376527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84751781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 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0.00000 0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13861 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.293936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979816 6.699716 2 9 0 -1.992310 10.817543 2.789944 3 9 0 2.392329 9.343757 -0.040617 4 8 0 1.083743 8.428029 4.481593 5 7 0 1.110675 11.215305 5.090257 6 7 0 2.126703 10.941884 5.936914 7 7 0 2.679281 12.653630 4.564465 8 7 0 -0.489479 7.380057 6.492418 9 7 0 3.766419 4.199174 11.971758 10 6 0 3.039805 11.829203 5.581817 11 6 0 1.457596 12.233517 4.281792 12 6 0 -0.109579 10.439129 5.114533 13 6 0 -0.053055 9.196328 4.183065 14 6 0 -1.352611 8.344854 4.380028 15 6 0 -1.370220 7.119798 3.456185 16 6 0 -1.475512 7.895921 5.810562 17 6 0 -2.183669 7.277723 8.054574 18 6 0 -0.864118 7.030263 7.772278 19 6 0 2.981141 4.681220 11.261769 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110651 6.362395 10.063649 22 6 0 0.819973 5.786433 10.912740 23 6 0 2.016238 5.273100 10.389652 24 6 0 2.265779 5.345114 9.011981 25 6 0 1.325318 5.920488 8.171771 26 6 0 0.072418 9.645730 2.731195 27 6 0 1.188942 9.284086 1.975297 28 6 0 1.303904 9.708463 0.660224 29 6 0 0.340396 10.492300 0.044441 30 6 0 -0.778139 10.860163 0.785752 31 6 0 -0.891000 10.436038 2.100112 32 1 0 3.998004 11.886373 6.081033 33 1 0 0.798195 12.634446 3.524743 34 1 0 0.897263 7.979434 5.330462 35 1 0 -2.210772 8.980017 4.144360 36 1 0 -2.733861 7.070148 8.961172 37 1 0 -1.020722 6.775712 10.485747 38 1 0 0.630768 5.739087 11.979698 39 1 0 3.190649 4.948032 8.607396 40 1 0 1.513751 5.969313 7.105197 41 1 0 1.961279 8.671033 2.422525 42 1 0 0.463676 10.805044 -0.986292 43 1 0 -1.564408 11.471546 0.356840 44 1 0 -0.941928 11.087651 4.836918 45 1 0 -0.251063 10.115323 6.147008 46 1 0 -0.490824 6.496986 3.635826 47 1 0 -2.265869 6.520279 3.637769 48 1 0 -1.371843 7.427834 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928093 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795971 0.000000 5 N 5.447375 3.883063 5.609919 2.853087 0.000000 6 N 5.940217 5.185090 6.193177 3.086291 1.350519 7 N 7.633302 5.323899 5.678414 4.517556 2.192204 8 N 2.556038 5.270970 7.405503 2.759834 4.385849 9 N 9.349135 12.699271 13.139711 9.010135 10.180085 10 C 7.220186 5.842961 6.181296 4.074881 2.083277 11 C 6.595760 4.016522 5.282769 3.829024 1.345632 12 C 4.088676 3.015226 5.833949 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879157 2.439888 3.848597 15 C 3.715511 3.808438 5.597356 2.963927 5.059468 16 C 1.737146 4.234040 7.161894 2.932419 4.269136 17 C 1.714592 6.346911 9.525774 4.976482 5.928275 18 C 2.543190 6.359242 8.774851 4.071427 5.348609 19 C 8.188743 11.582810 12.240501 7.975555 9.180439 20 C 3.982807 7.642867 9.471029 4.747998 6.061514 21 C 4.699172 8.734745 10.828186 6.070648 7.055282 22 C 6.073735 9.959961 11.623377 6.957532 7.966082 23 C 6.764583 10.225696 11.202776 6.762269 8.013328 24 C 6.297176 9.316252 9.897206 5.605888 7.153553 25 C 4.981850 7.996991 8.961060 4.468056 6.129999 26 C 5.268143 2.374805 3.627136 2.359972 3.017735 27 C 6.424997 3.624294 2.348533 2.650551 3.665885 28 C 7.595488 4.078087 1.344938 4.036192 4.683279 29 C 7.844372 3.617332 2.353043 4.949959 5.155223 30 C 6.932235 2.343675 3.610296 4.800116 4.714076 31 C 5.611854 1.354363 4.068912 3.688247 3.681703 32 H 8.008386 6.917913 6.820387 4.797006 3.125481 33 H 6.775793 3.409983 5.107023 4.323314 2.135986 34 H 4.098261 4.781081 5.739781 0.978055 3.251785 35 H 2.846023 2.293180 6.231764 3.357417 4.113788 36 H 2.448536 7.257887 10.605627 6.040245 6.851771 37 H 4.423351 8.746758 11.359934 6.573339 7.305077 38 H 6.769946 10.822331 12.672202 7.978545 8.813834 39 H 7.122432 9.754844 9.733850 5.794108 7.481662 40 H 4.926476 7.376938 7.951190 3.621255 5.634083 41 H 6.560886 4.513687 2.589484 2.251418 3.783338 42 H 8.877828 4.504662 2.597954 5.994368 6.124653 43 H 7.374774 2.555546 4.510125 5.769687 5.443066 44 H 4.150117 2.316541 6.160258 3.362021 2.072114 45 H 3.497714 3.846418 6.772705 2.720712 2.044753 46 H 4.208348 4.651580 5.471097 2.631256 5.190637 47 H 3.463414 4.388636 6.572774 3.946067 5.962721 48 H 4.611391 3.467152 4.882060 3.366140 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447372 0.000000 9 N 9.196311 11.292816 7.632421 0.000000 10 C 1.321811 1.358183 5.751516 9.978810 0.000000 11 C 2.203509 1.322465 5.677503 11.358561 2.087323 12 C 2.435166 3.603377 3.376508 10.048977 3.474087 13 C 3.297620 4.423128 2.970255 10.011177 4.295849 14 C 4.612385 5.903874 2.477503 10.051144 5.733961 15 C 5.743765 6.946225 3.172089 10.364848 6.793020 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040685 8.045466 2.306748 7.760498 7.356302 18 C 5.254935 7.380243 1.378678 6.862403 6.562664 19 C 8.263174 10.416540 6.486574 1.163234 9.130112 20 C 5.645798 7.885284 2.462908 5.393072 6.872484 21 C 6.558004 8.809335 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877864 3.510335 8.358317 23 C 7.209312 9.425744 5.089825 2.592202 8.194233 24 C 6.387425 8.565383 4.252133 3.510752 7.376215 25 C 5.554387 7.757646 2.871246 4.833405 6.675345 26 C 4.022032 4.382246 4.426714 11.344541 4.658217 27 C 4.395691 4.503191 5.181390 11.507778 4.786470 28 C 5.481038 5.080233 6.530863 12.820571 5.633202 29 C 6.173675 5.529227 7.207715 13.914092 6.303701 30 C 5.914327 5.426689 6.690328 13.789434 6.206285 31 C 4.907491 4.872131 5.365872 12.571373 5.432717 32 H 2.101094 2.151207 6.372881 9.687482 1.081956 33 H 3.232378 2.149389 6.170396 12.301066 3.147187 34 H 3.264264 5.060677 1.905898 8.162673 4.412979 35 H 5.086833 6.130624 3.322062 10.947668 6.144323 36 H 6.910974 8.933555 3.350827 7.717497 8.209986 37 H 6.924966 9.126967 4.073590 5.635911 8.128602 38 H 8.113085 10.343742 5.835922 3.493380 9.155646 39 H 6.647534 8.716824 4.891955 3.494457 7.518470 40 H 5.144614 7.245266 2.525595 5.647240 6.244024 41 H 4.187489 4.578702 4.923094 10.697846 4.595474 42 H 7.121458 6.255964 8.280709 14.914982 7.129193 43 H 6.711339 6.091825 7.452588 14.704130 6.973312 44 H 3.263087 3.954703 4.085541 10.978415 4.118127 45 H 2.526087 4.187405 2.767278 9.223270 3.753217 46 H 5.648325 6.986859 2.989972 9.638040 6.684666 47 H 6.643143 7.932923 3.470417 10.546629 7.753333 48 H 6.086297 6.954980 4.179106 11.326748 6.993501 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798814 2.543741 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534457 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672453 18 C 6.681893 4.387858 4.269907 3.670713 4.346586 19 C 10.396079 8.971877 8.927519 8.919752 9.263268 20 C 7.401570 5.369088 5.282515 4.933462 5.478186 21 C 8.388048 6.411981 6.528075 6.146231 6.768954 22 C 9.270433 7.492053 7.594609 7.344520 7.885114 23 C 9.277146 7.683348 7.628592 7.543235 7.934188 24 C 8.395114 6.839694 6.597520 6.598953 6.872907 25 C 7.416452 5.641254 5.342360 5.237000 5.562464 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753830 3.588187 2.534659 3.622759 3.664217 28 C 4.417609 4.729976 3.809728 4.770057 4.655054 29 C 4.715413 5.090299 4.354602 5.125926 5.093131 30 C 4.371145 4.400294 3.851730 4.424434 4.633800 31 C 3.675128 3.114059 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643814 33 H 1.081053 2.858479 3.602592 4.874226 5.926050 34 H 4.417115 2.666544 1.923657 2.469574 3.064860 35 H 4.905209 2.735920 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876876 4.951728 5.671583 37 H 8.626631 6.565116 6.820525 6.312857 7.046651 38 H 10.105396 8.352784 8.556145 8.275192 8.863441 39 H 8.648272 7.296831 6.938612 7.074620 7.214781 40 H 6.871319 5.155308 4.626809 4.613651 4.791262 41 H 4.049921 3.829037 2.726348 3.862652 3.817548 42 H 5.548073 6.138614 5.438495 6.176473 6.056387 43 H 5.011822 5.081147 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733165 4.179260 46 H 6.092733 4.227578 2.788827 2.170513 1.092475 47 H 6.849821 4.710393 3.514987 2.171189 1.092970 48 H 5.883210 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610838 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452338 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545535 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486931 3.718283 1.402677 26 C 3.865284 6.247860 5.755891 10.289690 6.762628 27 C 4.871918 7.235856 6.549791 10.518408 7.364817 28 C 6.126699 8.529248 7.902808 11.852385 8.744550 29 C 6.579275 8.992589 8.553129 12.906224 9.546103 30 C 5.875523 8.224668 7.967877 12.730218 9.097206 31 C 4.534456 6.863058 6.616154 11.491186 7.769879 32 H 6.779103 7.959120 7.076887 8.932427 7.177198 33 H 5.731346 7.622687 7.225766 11.308431 8.093557 34 H 2.422300 4.171969 3.156874 7.099377 3.771113 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741362 2.729879 4.583013 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187519 5.883567 4.634031 2.675963 3.408639 40 H 3.784653 4.035365 2.687913 4.592331 2.152666 41 H 4.887856 7.130350 6.268560 9.751459 6.896700 42 H 7.643342 10.059209 9.629359 13.923141 10.616103 43 H 6.521969 8.787875 8.672030 13.626739 9.876211 44 H 3.379325 5.139143 5.008472 9.884915 6.130420 45 H 2.556994 3.927563 3.540471 8.132491 4.485900 46 H 2.766967 4.795895 4.187358 8.573596 5.083721 47 H 2.690368 4.482036 4.395355 9.436028 5.582104 48 H 3.436368 5.706805 5.403096 10.241342 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076932 9.030520 7.921767 6.711710 27 C 8.697509 9.604562 9.358087 8.135723 7.051856 28 C 10.080750 10.987747 10.716418 9.471845 8.412642 29 C 10.846386 11.853063 11.707770 10.517480 9.376834 30 C 10.332222 11.439081 11.456819 10.361082 9.131165 31 C 8.978944 10.109831 10.189428 9.146403 7.884624 32 H 7.953402 8.405625 8.137995 7.374220 6.863397 33 H 9.106147 10.073641 10.139034 9.241100 8.182295 34 H 5.102329 5.998087 5.845660 4.729276 3.534900 35 H 6.804442 8.074365 8.403125 7.546242 6.171279 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246786 9.039206 8.661644 7.387515 6.404980 42 H 11.923429 12.918993 12.744605 11.533597 10.414962 43 H 11.065214 12.224271 12.324734 11.274527 10.011888 44 H 7.094912 8.253655 8.566948 7.790845 6.554481 45 H 5.426257 6.526761 6.825526 6.107165 4.917447 46 H 6.440462 7.428092 7.307354 6.150505 4.919910 47 H 6.779514 7.936381 8.091960 7.127341 5.814941 48 H 7.831842 8.934888 8.934869 7.822096 6.539885 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204488 33 H 3.176302 3.711923 4.125843 4.112283 3.624221 34 H 3.195795 3.611693 4.996601 5.879338 5.635598 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302153 8.312181 9.600520 10.033458 9.220984 37 H 8.340566 9.143431 10.514077 11.166313 10.527654 38 H 10.055269 10.628576 12.014139 12.850203 12.390112 39 H 8.143800 8.172694 9.454049 10.591839 10.577461 40 H 5.892824 6.116298 7.454056 8.466903 8.313156 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324182 3.653341 4.731684 5.436130 5.219462 47 H 4.007232 4.726327 5.636805 5.956642 5.402031 48 H 2.666371 3.192234 3.926185 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044018 4.993953 0.000000 35 H 2.835621 7.123658 4.774166 3.473887 0.000000 36 H 7.861265 8.764087 8.543511 5.214779 5.207965 37 H 9.150612 8.408803 9.278405 5.630682 6.818238 38 H 11.044608 9.160876 10.911474 7.021575 8.942623 39 H 9.440488 7.427981 9.520407 5.018696 8.083993 40 H 7.126384 6.498617 7.599715 2.751423 5.630539 41 H 3.369672 5.279331 4.275078 3.172781 4.523959 42 H 3.390752 7.975452 4.879349 6.933502 6.066876 43 H 2.136528 7.992427 4.119446 6.556797 4.579390 44 H 2.813770 5.156423 2.672527 3.645165 2.555724 45 H 4.109714 4.603861 3.784599 2.558794 3.023240 46 H 4.246727 7.427927 6.272346 2.645039 3.063049 47 H 4.425813 8.602360 6.839905 3.872951 2.511968 48 H 3.061891 7.887107 5.750255 3.740996 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207379 8.803416 10.084946 7.322890 5.424665 42 H 11.096203 12.249353 13.921521 11.566323 9.484680 43 H 9.735217 11.177711 13.144228 11.542897 9.235256 44 H 6.029994 7.106919 9.060895 8.305999 6.113333 45 H 4.832897 5.529018 7.345022 6.678308 4.606745 46 H 5.806810 6.876038 8.452963 6.377226 4.041447 47 H 5.372149 6.964944 8.865018 7.546041 5.158696 48 H 6.702960 8.111827 9.923886 8.087071 5.702583 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566422 7.202120 6.090177 1.771737 0.000000 46 H 3.494480 6.390181 6.053972 4.766584 4.410883 47 H 4.896054 6.869612 5.980936 4.904250 4.824942 48 H 3.557453 5.127822 4.538187 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1522982509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000018 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3144 1660. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3111 1623. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000063 0.000000726 0.000000466 2 9 0.000000277 0.000001152 0.000000686 3 9 -0.000000520 0.000000268 -0.000000156 4 8 -0.000000059 -0.000000012 -0.000000359 5 7 0.000000657 -0.000000278 0.000000345 6 7 0.000000754 -0.000000511 0.000000111 7 7 0.000001279 -0.000000599 0.000000377 8 7 -0.000000121 -0.000000009 -0.000000266 9 7 -0.000000446 -0.000002069 -0.000001237 10 6 0.000001058 -0.000000796 0.000000149 11 6 0.000000900 -0.000000214 0.000000521 12 6 0.000000590 0.000000276 0.000000319 13 6 -0.000000027 0.000000451 0.000000149 14 6 -0.000000307 0.000000520 0.000000149 15 6 -0.000000678 0.000000928 0.000000064 16 6 -0.000000211 0.000000586 0.000000251 17 6 -0.000000154 0.000000385 0.000000112 18 6 -0.000000115 0.000000127 -0.000000062 19 6 -0.000000314 -0.000001761 -0.000000962 20 6 -0.000000140 -0.000000500 -0.000000364 21 6 -0.000000034 -0.000000591 -0.000000237 22 6 -0.000000059 -0.000001080 -0.000000513 23 6 -0.000000282 -0.000001330 -0.000000735 24 6 -0.000000456 -0.000001135 -0.000000775 25 6 -0.000000422 -0.000000741 -0.000000609 26 6 -0.000000042 0.000000500 0.000000309 27 6 -0.000000279 0.000000297 0.000000054 28 6 -0.000000371 0.000000555 -0.000000007 29 6 -0.000000141 0.000000857 0.000000373 30 6 0.000000083 0.000001075 0.000000571 31 6 0.000000136 0.000000938 0.000000400 32 1 0.000001098 -0.000001212 0.000000023 33 1 0.000000948 0.000000194 0.000000569 34 1 -0.000000127 -0.000000321 0.000000027 35 1 -0.000000070 0.000000959 0.000000449 36 1 0.000000031 0.000000330 0.000000172 37 1 0.000000166 -0.000000432 -0.000000085 38 1 0.000000053 -0.000001160 -0.000000496 39 1 -0.000000628 -0.000001369 -0.000000995 40 1 -0.000000527 -0.000000606 -0.000000594 41 1 -0.000000349 -0.000000039 -0.000000165 42 1 -0.000000214 0.000001003 0.000000378 43 1 0.000000185 0.000001401 0.000000748 44 1 0.000000686 0.000000496 0.000000643 45 1 0.000000588 0.000000074 0.000000330 46 1 -0.000000858 0.000000547 -0.000000214 47 1 -0.000000848 0.000001092 0.000000034 48 1 -0.000000754 0.000001028 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000054 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= 1.18D-11 DEPred=-1.29D-11 R=-9.14D-01 Trust test=-9.14D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00261 0.00306 0.00395 0.00565 Eigenvalues --- 0.00799 0.00943 0.01206 0.01364 0.01618 Eigenvalues --- 0.01796 0.01894 0.02043 0.02068 0.02083 Eigenvalues --- 0.02128 0.02138 0.02173 0.02177 0.02181 Eigenvalues --- 0.02189 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02235 0.02254 0.02260 0.02293 0.02411 Eigenvalues --- 0.02485 0.02506 0.03097 0.04577 0.04628 Eigenvalues --- 0.04876 0.05081 0.05415 0.05539 0.05591 Eigenvalues --- 0.05715 0.05947 0.06524 0.06615 0.07070 Eigenvalues --- 0.07445 0.08466 0.08549 0.09748 0.12644 Eigenvalues --- 0.14948 0.15524 0.15778 0.15901 0.15957 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16016 0.16055 0.16132 0.16841 0.18344 Eigenvalues --- 0.18875 0.19490 0.20651 0.22025 0.22092 Eigenvalues --- 0.22589 0.22901 0.23334 0.23413 0.23902 Eigenvalues --- 0.24208 0.24440 0.24689 0.24940 0.24986 Eigenvalues --- 0.25071 0.25365 0.25782 0.25936 0.27181 Eigenvalues --- 0.27948 0.28977 0.29415 0.29619 0.30879 Eigenvalues --- 0.31881 0.33387 0.34347 0.34463 0.34552 Eigenvalues --- 0.34601 0.34709 0.34785 0.34814 0.35327 Eigenvalues --- 0.35414 0.35453 0.35481 0.35491 0.35494 Eigenvalues --- 0.35677 0.35858 0.35965 0.36360 0.36535 Eigenvalues --- 0.39856 0.39965 0.40895 0.41694 0.42317 Eigenvalues --- 0.42879 0.43952 0.45369 0.45720 0.46558 Eigenvalues --- 0.46761 0.46830 0.47237 0.47496 0.47741 Eigenvalues --- 0.47946 0.48025 0.49051 0.51363 0.52143 Eigenvalues --- 0.52700 0.53897 0.54985 0.57018 0.59249 Eigenvalues --- 0.62745 0.67644 1.25932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.87794835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87793293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 -0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 -0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 -0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11672 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55338 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58367 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00001 -0.00001 1.55610 D18 -0.59003 -0.00000 0.00000 -0.00002 -0.00002 -0.59004 D19 -2.62841 -0.00000 0.00000 -0.00002 -0.00002 -2.62842 D20 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D28 0.01393 0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 0.00000 0.00000 -0.00000 -0.00000 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00001 -0.00001 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00000 -0.00000 -1.10994 D35 1.00424 0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00000 -0.00000 -1.13757 D37 0.97682 0.00000 0.00000 -0.00000 -0.00000 0.97682 D38 3.09100 0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 0.00000 0.00000 -0.00000 -0.00000 1.07122 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 -0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 -0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D47 -1.08139 -0.00000 0.00000 -0.00000 -0.00000 -1.08139 D48 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 -0.00000 -0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00000 0.00000 -2.10950 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00853 -0.00000 0.00000 -0.00000 -0.00000 1.00853 D55 3.10335 -0.00000 0.00000 -0.00000 -0.00000 3.10335 D56 -1.09003 -0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13114 0.00000 0.00000 -0.00000 -0.00000 -1.13114 D58 0.96368 0.00000 0.00000 -0.00000 -0.00000 0.96368 D59 3.05349 0.00000 0.00000 -0.00000 -0.00000 3.05349 D60 3.08752 0.00000 0.00000 -0.00000 -0.00000 3.08752 D61 -1.10084 0.00000 0.00000 -0.00000 -0.00000 -1.10084 D62 0.98896 0.00000 0.00000 -0.00000 -0.00000 0.98896 D63 2.36278 0.00000 0.00000 0.00001 0.00001 2.36279 D64 -0.80735 0.00000 0.00000 0.00000 0.00000 -0.80735 D65 -1.76915 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.169152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699717 2 9 0 -1.992311 10.817549 2.789943 3 9 0 2.392323 9.343744 -0.040616 4 8 0 1.083737 8.428030 4.481594 5 7 0 1.110681 11.215302 5.090258 6 7 0 2.126700 10.941882 5.936926 7 7 0 2.679305 12.653605 4.564460 8 7 0 -0.489483 7.380064 6.492420 9 7 0 3.766430 4.199190 11.971752 10 6 0 3.039813 11.829188 5.581825 11 6 0 1.457618 12.233500 4.281782 12 6 0 -0.109579 10.439135 5.114533 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352618 8.344860 4.380031 15 6 0 -1.370229 7.119805 3.456188 16 6 0 -1.475518 7.895926 5.810565 17 6 0 -2.183674 7.277716 8.054574 18 6 0 -0.864122 7.030265 7.772278 19 6 0 2.981150 4.681233 11.261764 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110666 6.362364 10.063644 22 6 0 0.819961 5.786405 10.912734 23 6 0 2.016243 5.273109 10.389649 24 6 0 2.265798 5.345156 9.011982 25 6 0 1.325332 5.920526 8.171773 26 6 0 0.072414 9.645730 2.731196 27 6 0 1.188937 9.284081 1.975298 28 6 0 1.303900 9.708455 0.660225 29 6 0 0.340395 10.492294 0.044440 30 6 0 -0.778139 10.860161 0.785751 31 6 0 -0.891002 10.436040 2.100111 32 1 0 3.998008 11.886355 6.081048 33 1 0 0.798227 12.634425 3.524723 34 1 0 0.897259 7.979435 5.330464 35 1 0 -2.210778 8.980025 4.144365 36 1 0 -2.733868 7.070137 8.961169 37 1 0 -1.020750 6.775652 10.485742 38 1 0 0.630745 5.739032 11.979689 39 1 0 3.190681 4.948103 8.607399 40 1 0 1.513777 5.969376 7.105202 41 1 0 1.961272 8.671026 2.422528 42 1 0 0.463675 10.805036 -0.986293 43 1 0 -1.564407 11.471547 0.356838 44 1 0 -0.941923 11.087661 4.836915 45 1 0 -0.251066 10.115331 6.147008 46 1 0 -0.490834 6.496992 3.635827 47 1 0 -2.265879 6.520287 3.637773 48 1 0 -1.371854 7.427842 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795968 0.000000 5 N 5.447386 3.883068 5.609920 2.853083 0.000000 6 N 5.940220 5.185096 6.193191 3.086295 1.350519 7 N 7.633315 5.323909 5.678404 4.517542 2.192204 8 N 2.556038 5.270971 7.405497 2.759832 4.385844 9 N 9.349135 12.699268 13.139695 9.010128 10.180069 10 C 7.220192 5.842970 6.181304 4.074876 2.083277 11 C 6.595775 4.016530 5.282754 3.829009 1.345632 12 C 4.088688 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882736 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715505 3.808436 5.597351 2.963927 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269136 17 C 1.714591 6.346919 9.525771 4.976483 5.928282 18 C 2.543190 6.359246 8.774846 4.071426 5.348609 19 C 8.188744 11.582809 12.240487 7.975549 9.180425 20 C 3.982807 7.642870 9.471022 4.747996 6.061510 21 C 4.699171 8.734758 10.828188 6.070656 7.055301 22 C 6.073735 9.959971 11.623375 6.957537 7.966095 23 C 6.764584 10.225696 11.202764 6.762263 8.013317 24 C 6.297177 9.316241 9.897183 5.605871 7.153518 25 C 4.981851 7.996980 8.961039 4.468038 6.129964 26 C 5.268146 2.374805 3.627136 2.359971 3.017736 27 C 6.424998 3.624294 2.348533 2.650548 3.665885 28 C 7.595489 4.078087 1.344938 4.036189 4.683280 29 C 7.844375 3.617332 2.353043 4.949957 5.155226 30 C 6.932241 2.343675 3.610296 4.800115 4.714080 31 C 5.611860 1.354363 4.068912 3.688246 3.681707 32 H 8.008388 6.917922 6.820401 4.797003 3.125481 33 H 6.775814 3.409991 5.106992 4.323294 2.135986 34 H 4.098263 4.781083 5.739777 0.978055 3.251781 35 H 2.846025 2.293182 6.231765 3.357418 4.113790 36 H 2.448536 7.257895 10.605624 6.040246 6.851781 37 H 4.423351 8.746782 11.359946 6.573357 7.305118 38 H 6.769946 10.822347 12.672207 7.978555 8.813860 39 H 7.122433 9.754825 9.733817 5.794081 7.481608 40 H 4.926478 7.376917 7.951158 3.621220 5.634024 41 H 6.560884 4.513687 2.589484 2.251415 3.783336 42 H 8.877831 4.504662 2.597954 5.994366 6.124656 43 H 7.374781 2.555546 4.510125 5.769686 5.443071 44 H 4.150136 2.316543 6.160256 3.362022 2.072115 45 H 3.497726 3.846418 6.772705 2.720715 2.044752 46 H 4.208342 4.651577 5.471089 2.631256 5.190633 47 H 3.463406 4.388635 6.572769 3.946067 5.962720 48 H 4.611386 3.467148 4.882056 3.366141 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454159 6.447362 0.000000 9 N 9.196289 11.292784 7.632421 0.000000 10 C 1.321811 1.358183 5.751505 9.978778 0.000000 11 C 2.203508 1.322465 5.677496 11.358538 2.087324 12 C 2.435165 3.603378 3.376509 10.048971 3.474087 13 C 3.297624 4.423123 2.970253 10.011171 4.295849 14 C 4.612385 5.903872 2.477503 10.051143 5.733960 15 C 5.743766 6.946218 3.172090 10.364849 6.793018 16 C 4.719087 6.438233 1.305107 8.894049 5.992586 17 C 6.040684 8.045473 2.306748 7.760500 7.356303 18 C 5.254929 7.380239 1.378678 6.862403 6.562656 19 C 8.263154 10.416512 6.486573 1.163234 9.130083 20 C 5.645788 7.885273 2.462908 5.393072 6.872470 21 C 6.558017 8.809352 3.732675 4.832399 7.739405 22 C 7.283212 9.534998 4.877866 3.510335 8.358323 23 C 7.209294 9.425720 5.089825 2.592202 8.194207 24 C 6.387382 8.565329 4.252130 3.510752 7.376160 25 C 5.554344 7.757596 2.871242 4.833405 6.675294 26 C 4.022041 4.382243 4.426711 11.344534 4.658222 27 C 4.395702 4.503182 5.181385 11.507766 4.786476 28 C 5.481051 5.080227 6.530859 12.820558 5.633210 29 C 6.173687 5.529227 7.207712 13.914081 6.303711 30 C 5.914337 5.426694 6.690326 13.789427 6.206295 31 C 4.907500 4.872136 5.365872 12.571367 5.432725 32 H 2.101094 2.151207 6.372869 9.687442 1.081956 33 H 3.232378 2.149390 6.170391 12.301046 3.147187 34 H 3.264263 5.060663 1.905896 8.162666 4.412971 35 H 5.086834 6.130627 3.322062 10.947666 6.144325 36 H 6.910975 8.933566 3.350827 7.717501 8.209989 37 H 6.925001 9.127011 4.073596 5.635910 8.128641 38 H 8.113107 10.343768 5.835925 3.493380 9.155668 39 H 6.647471 8.716744 4.891950 3.494457 7.518390 40 H 5.144546 7.245188 2.525588 5.647239 6.243946 41 H 4.187499 4.578688 4.923088 10.697832 4.595476 42 H 7.121471 6.255964 8.280705 14.914970 7.129204 43 H 6.711349 6.091834 7.452587 14.704123 6.973324 44 H 3.263085 3.954706 4.085545 10.978412 4.118128 45 H 2.526083 4.187406 2.767280 9.223267 3.753215 46 H 5.648326 6.986847 2.989973 9.638042 6.684661 47 H 6.643144 7.932918 3.470419 10.546633 7.753331 48 H 6.086301 6.954974 4.179107 11.326749 6.993501 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214760 4.789601 4.817590 3.915574 4.672449 18 C 6.681893 4.387863 4.269907 3.670713 4.346585 19 C 10.396059 8.971872 8.927514 8.919751 9.263269 20 C 7.401564 5.369090 5.282514 4.933461 5.478186 21 C 8.388068 6.412001 6.528084 6.146234 6.768951 22 C 9.270446 7.492068 7.594616 7.344522 7.885111 23 C 9.277130 7.683345 7.628588 7.543234 7.934189 24 C 8.395071 6.839674 6.597505 6.598949 6.872912 25 C 7.416412 5.641233 5.342344 5.236995 5.562469 26 C 3.319588 2.518513 1.525002 2.538038 2.997854 27 C 3.753815 3.588187 2.534658 3.622758 3.664213 28 C 4.417596 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638136 7.643813 33 H 1.081054 2.858479 3.602581 4.874223 5.926038 34 H 4.417103 2.666546 1.923658 2.469576 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131761 5.747491 5.876879 4.951727 5.671578 37 H 8.626676 6.565153 6.820545 6.312864 7.046645 38 H 10.105424 8.352809 8.556157 8.275196 8.863436 39 H 8.648206 7.296798 6.938589 7.074614 7.214788 40 H 6.871252 5.155268 4.626780 4.613643 4.791272 41 H 4.049903 3.829036 2.726347 3.862650 3.817544 42 H 5.548068 6.138614 5.438494 6.176473 6.056382 43 H 5.011826 5.081148 4.701149 5.099716 5.346151 44 H 2.716416 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733165 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171188 1.092970 48 H 5.883201 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206758 4.270214 1.428967 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755890 10.289683 6.762625 27 C 4.871916 7.235855 6.549787 10.518398 7.364811 28 C 6.126698 8.529247 7.902805 11.852374 8.744544 29 C 6.579275 8.992590 8.553127 12.906215 9.546100 30 C 5.875524 8.224672 7.967877 12.730211 9.097204 31 C 4.534457 6.863063 6.616155 11.491181 7.769879 32 H 6.779098 7.959118 7.076876 8.932391 7.177181 33 H 5.731349 7.622704 7.225769 11.308414 8.093554 34 H 2.422301 4.171970 3.156873 7.099371 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741357 2.729880 4.583013 2.163436 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187515 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035370 2.687914 4.592331 2.152666 41 H 4.887852 7.130346 6.268555 9.751446 6.896693 42 H 7.643341 10.059210 9.629357 13.923130 10.616099 43 H 6.521971 8.787881 8.672032 13.626734 9.876211 44 H 3.379333 5.139159 5.008480 9.884913 6.130426 45 H 2.556997 3.927575 3.540477 8.132489 4.485904 46 H 2.766967 4.795890 4.187357 8.573598 5.083721 47 H 2.690368 4.482029 4.395354 9.436031 5.582103 48 H 3.436368 5.706801 5.403095 10.241342 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036094 9.076937 9.030514 7.921751 6.711693 27 C 8.697513 9.604563 9.358078 8.135703 7.051837 28 C 10.080755 10.987748 10.716409 9.471825 8.412622 29 C 10.846392 11.853066 11.707762 10.517462 9.376817 30 C 10.332231 11.439087 11.456814 10.361067 9.131151 31 C 8.978954 10.109838 10.189424 9.146389 7.884610 32 H 7.953411 8.405627 8.137964 7.374158 6.863340 33 H 9.106169 10.073657 10.139021 9.241061 8.182258 34 H 5.102336 5.998091 5.845655 4.729260 3.534882 35 H 6.804446 8.074367 8.403125 7.546237 6.171274 36 H 2.932163 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039205 8.661633 7.387493 6.404958 42 H 11.923435 12.918995 12.744596 11.533578 10.414944 43 H 11.065225 12.224279 12.324731 11.274513 10.011875 44 H 7.094936 8.253674 8.566949 7.790829 6.554465 45 H 5.426280 6.526779 6.825526 6.107147 4.917428 46 H 6.440457 7.428088 7.307355 6.150511 4.919917 47 H 6.779506 7.936375 8.091962 7.127352 5.814952 48 H 7.831839 8.934886 8.934870 7.822099 6.539888 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626029 5.614258 6.433257 7.194594 7.204501 33 H 3.176285 3.711896 4.125815 4.112262 3.624211 34 H 3.195794 3.611691 4.996598 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312180 9.600519 10.033459 9.220988 37 H 8.340584 9.143445 10.514091 11.166330 10.527673 38 H 10.055280 10.628583 12.014147 12.850212 12.390124 39 H 8.143774 8.172664 9.454019 10.591810 10.577436 40 H 5.892796 6.116266 7.454025 8.466875 8.313130 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996661 4.060851 45 H 3.463082 4.490851 5.717364 6.142740 5.438350 46 H 3.324178 3.653334 4.731677 5.436123 5.219456 47 H 4.007230 4.726323 5.636801 5.956638 5.402028 48 H 2.666368 3.192231 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469443 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044011 4.993940 0.000000 35 H 2.835624 7.123660 4.774171 3.473889 0.000000 36 H 7.861270 8.764086 8.543532 5.214780 5.207965 37 H 9.150633 8.408838 9.278453 5.630697 6.818247 38 H 11.044621 9.160895 10.911505 7.021583 8.942628 39 H 9.440465 7.427891 9.520345 5.018672 8.083986 40 H 7.126359 6.498533 7.599653 2.751387 5.630531 41 H 3.369672 5.279338 4.275048 3.172777 4.523959 42 H 3.390752 7.975467 4.879329 6.933500 6.066879 43 H 2.136528 7.992441 4.119444 6.556798 4.579393 44 H 2.813770 5.156423 2.672536 3.645168 2.555729 45 H 4.109713 4.603858 3.784604 2.558798 3.023238 46 H 4.246723 7.427924 6.272328 2.645040 3.063049 47 H 4.425812 8.602358 6.839898 3.872952 2.511968 48 H 3.061887 7.887108 5.750240 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803427 10.084950 7.322857 5.424630 42 H 11.096205 12.249369 13.921530 11.566294 9.484652 43 H 9.735223 11.177732 13.144241 11.542874 9.235233 44 H 6.030012 7.106960 9.060923 8.305970 6.113300 45 H 4.832910 5.529059 7.345050 6.678278 4.606708 46 H 5.806804 6.876031 8.452957 6.377236 4.041462 47 H 5.372141 6.964929 8.865007 7.546058 5.158718 48 H 6.702955 8.111824 9.923882 8.087076 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997111 4.539378 0.000000 45 H 4.566422 7.202120 6.090177 1.771737 0.000000 46 H 3.494473 6.390174 6.053967 4.766586 4.410884 47 H 4.896050 6.869609 5.980934 4.904254 4.824943 48 H 3.557450 5.127817 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527860632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1380 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3108 758. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000001 0.000000838 0.000000350 2 9 0.000000373 0.000001117 0.000000690 3 9 -0.000000511 0.000000285 -0.000000170 4 8 -0.000000207 -0.000000068 -0.000000080 5 7 0.000000841 -0.000000060 0.000000280 6 7 0.000000884 -0.000000704 0.000000269 7 7 0.000000969 -0.000000548 0.000000228 8 7 -0.000000244 0.000000179 0.000000065 9 7 -0.000000383 -0.000002122 -0.000001169 10 6 0.000000923 -0.000000930 0.000000185 11 6 0.000001001 -0.000000056 0.000000436 12 6 0.000000541 0.000000057 0.000000364 13 6 0.000000148 0.000000333 0.000000192 14 6 -0.000000165 0.000000672 0.000000266 15 6 -0.000000721 0.000000803 -0.000000015 16 6 -0.000000184 0.000000440 0.000000044 17 6 0.000000085 0.000000368 0.000000109 18 6 -0.000000139 -0.000000201 0.000000001 19 6 -0.000000327 -0.000001752 -0.000000985 20 6 -0.000000213 -0.000000414 -0.000000287 21 6 -0.000000003 -0.000000625 -0.000000371 22 6 -0.000000046 -0.000001009 -0.000000523 23 6 -0.000000349 -0.000001289 -0.000000780 24 6 -0.000000497 -0.000001173 -0.000000843 25 6 -0.000000374 -0.000000753 -0.000000516 26 6 -0.000000017 0.000000530 0.000000151 27 6 -0.000000211 0.000000311 -0.000000046 28 6 -0.000000305 0.000000449 0.000000127 29 6 -0.000000158 0.000000902 0.000000272 30 6 0.000000031 0.000001114 0.000000533 31 6 0.000000022 0.000000955 0.000000527 32 1 0.000001115 -0.000001205 0.000000047 33 1 0.000001003 0.000000169 0.000000653 34 1 -0.000000275 -0.000000069 -0.000000184 35 1 -0.000000020 0.000001022 0.000000416 36 1 0.000000068 0.000000358 0.000000217 37 1 0.000000179 -0.000000394 -0.000000098 38 1 0.000000080 -0.000001152 -0.000000492 39 1 -0.000000649 -0.000001392 -0.000000969 40 1 -0.000000554 -0.000000653 -0.000000572 41 1 -0.000000418 0.000000041 -0.000000222 42 1 -0.000000207 0.000001020 0.000000339 43 1 0.000000170 0.000001414 0.000000744 44 1 0.000000686 0.000000481 0.000000572 45 1 0.000000564 0.000000080 0.000000367 46 1 -0.000000874 0.000000557 -0.000000219 47 1 -0.000000868 0.000001071 0.000000029 48 1 -0.000000763 0.000001006 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002122 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000045 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= 3.14D-11 DEPred=-9.17D-12 R=-3.42D+00 Trust test=-3.42D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00267 0.00304 0.00397 0.00540 Eigenvalues --- 0.00804 0.00946 0.01223 0.01349 0.01620 Eigenvalues --- 0.01795 0.01898 0.02044 0.02068 0.02082 Eigenvalues --- 0.02128 0.02139 0.02173 0.02177 0.02182 Eigenvalues --- 0.02189 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02236 0.02254 0.02260 0.02293 0.02412 Eigenvalues --- 0.02485 0.02505 0.03096 0.04592 0.04625 Eigenvalues --- 0.04890 0.05084 0.05407 0.05540 0.05590 Eigenvalues --- 0.05695 0.05958 0.06579 0.06620 0.07065 Eigenvalues --- 0.07449 0.08481 0.08551 0.09754 0.12639 Eigenvalues --- 0.14927 0.15534 0.15786 0.15908 0.15960 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16017 0.16056 0.16134 0.16846 0.18380 Eigenvalues --- 0.18959 0.19541 0.20667 0.22030 0.22138 Eigenvalues --- 0.22640 0.22900 0.23322 0.23397 0.23892 Eigenvalues --- 0.24206 0.24435 0.24691 0.24939 0.24985 Eigenvalues --- 0.25075 0.25343 0.25786 0.25963 0.27146 Eigenvalues --- 0.27911 0.28983 0.29415 0.29582 0.30888 Eigenvalues --- 0.31913 0.33401 0.34373 0.34465 0.34550 Eigenvalues --- 0.34614 0.34717 0.34809 0.34816 0.35327 Eigenvalues --- 0.35414 0.35454 0.35484 0.35490 0.35496 Eigenvalues --- 0.35677 0.35855 0.35966 0.36368 0.36571 Eigenvalues --- 0.39845 0.39988 0.40905 0.41698 0.42321 Eigenvalues --- 0.42880 0.43947 0.45364 0.45717 0.46556 Eigenvalues --- 0.46768 0.46845 0.47254 0.47505 0.47752 Eigenvalues --- 0.47953 0.48027 0.49028 0.51417 0.52170 Eigenvalues --- 0.52697 0.53860 0.54985 0.56917 0.59256 Eigenvalues --- 0.62660 0.67701 1.25919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.01237637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85102217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 -0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 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0.00076 D121 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.938528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979817 6.699717 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392330 9.343757 -0.040615 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110675 11.215306 5.090257 6 7 0 2.126702 10.941885 5.936915 7 7 0 2.679282 12.653628 4.564464 8 7 0 -0.489479 7.380058 6.492418 9 7 0 3.766420 4.199174 11.971756 10 6 0 3.039805 11.829203 5.581817 11 6 0 1.457597 12.233516 4.281790 12 6 0 -0.109580 10.439130 5.114534 13 6 0 -0.053055 9.196328 4.183065 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370220 7.119798 3.456186 16 6 0 -1.475513 7.895921 5.810562 17 6 0 -2.183669 7.277724 8.054575 18 6 0 -0.864118 7.030264 7.772278 19 6 0 2.981142 4.681220 11.261767 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819973 5.786431 10.912739 23 6 0 2.016238 5.273100 10.389651 24 6 0 2.265780 5.345116 9.011980 25 6 0 1.325318 5.920490 8.171770 26 6 0 0.072417 9.645730 2.731195 27 6 0 1.188942 9.284086 1.975298 28 6 0 1.303905 9.708463 0.660226 29 6 0 0.340398 10.492300 0.044441 30 6 0 -0.778138 10.860162 0.785752 31 6 0 -0.891000 10.436038 2.100111 32 1 0 3.998003 11.886373 6.081033 33 1 0 0.798196 12.634443 3.524741 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210773 8.980017 4.144360 36 1 0 -2.733861 7.070149 8.961172 37 1 0 -1.020722 6.775709 10.485747 38 1 0 0.630768 5.739084 11.979697 39 1 0 3.190650 4.948035 8.607395 40 1 0 1.513752 5.969316 7.105196 41 1 0 1.961279 8.671033 2.422527 42 1 0 0.463678 10.805044 -0.986291 43 1 0 -1.564407 11.471546 0.356839 44 1 0 -0.941928 11.087652 4.836918 45 1 0 -0.251064 10.115324 6.147008 46 1 0 -0.490824 6.496987 3.635826 47 1 0 -2.265869 6.520279 3.637770 48 1 0 -1.371844 7.427834 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447375 3.883063 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193177 3.086292 1.350519 7 N 7.633302 5.323900 5.678410 4.517555 2.192204 8 N 2.556038 5.270970 7.405502 2.759834 4.385850 9 N 9.349135 12.699271 13.139707 9.010134 10.180084 10 C 7.220185 5.842962 6.181295 4.074880 2.083277 11 C 6.595760 4.016522 5.282766 3.829022 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879157 2.439888 3.848597 15 C 3.715511 3.808438 5.597356 2.963927 5.059468 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774850 4.071426 5.348609 19 C 8.188743 11.582811 12.240498 7.975554 9.180439 20 C 3.982807 7.642868 9.471028 4.747998 6.061514 21 C 4.699172 8.734746 10.828184 6.070648 7.055283 22 C 6.073735 9.959962 11.623375 6.957532 7.966083 23 C 6.764583 10.225697 11.202773 6.762268 8.013328 24 C 6.297176 9.316251 9.897202 5.605887 7.153552 25 C 4.981850 7.996991 8.961057 4.468055 6.129997 26 C 5.268143 2.374805 3.627136 2.359972 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036191 4.683278 29 C 7.844372 3.617332 2.353043 4.949959 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611854 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917914 6.820385 4.797006 3.125481 33 H 6.775794 3.409983 5.107019 4.323311 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846023 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257888 10.605626 6.040245 6.851771 37 H 4.423351 8.746760 11.359934 6.573339 7.305079 38 H 6.769946 10.822332 12.672201 7.978544 8.813836 39 H 7.122432 9.754843 9.733846 5.794106 7.481660 40 H 4.926476 7.376937 7.951187 3.621253 5.634081 41 H 6.560886 4.513687 2.589484 2.251417 3.783336 42 H 8.877829 4.504662 2.597954 5.994368 6.124652 43 H 7.374775 2.555546 4.510125 5.769687 5.443066 44 H 4.150117 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846419 6.772705 2.720712 2.044753 46 H 4.208349 4.651579 5.471096 2.631256 5.190636 47 H 3.463415 4.388636 6.572774 3.946067 5.962721 48 H 4.611391 3.467151 4.882060 3.366140 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447372 0.000000 9 N 9.196311 11.292814 7.632421 0.000000 10 C 1.321811 1.358183 5.751516 9.978809 0.000000 11 C 2.203509 1.322465 5.677502 11.358560 2.087323 12 C 2.435166 3.603377 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970255 10.011176 4.295849 14 C 4.612385 5.903873 2.477503 10.051144 5.733961 15 C 5.743765 6.946224 3.172088 10.364847 6.793020 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045466 2.306748 7.760499 7.356302 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263174 10.416539 6.486573 1.163234 9.130111 20 C 5.645798 7.885284 2.462908 5.393072 6.872483 21 C 6.558004 8.809336 3.732672 4.832399 7.739392 22 C 7.283204 9.534990 4.877864 3.510335 8.358318 23 C 7.209312 9.425743 5.089825 2.592202 8.194232 24 C 6.387424 8.565380 4.252133 3.510752 7.376213 25 C 5.554386 7.757644 2.871246 4.833405 6.675343 26 C 4.022032 4.382244 4.426714 11.344540 4.658217 27 C 4.395691 4.503188 5.181389 11.507775 4.786469 28 C 5.481038 5.080230 6.530862 12.820568 5.633200 29 C 6.173675 5.529224 7.207714 13.914090 6.303700 30 C 5.914327 5.426687 6.690328 13.789433 6.206284 31 C 4.907492 4.872130 5.365872 12.571372 5.432717 32 H 2.101094 2.151207 6.372881 9.687480 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264265 5.060676 1.905897 8.162672 4.412979 35 H 5.086833 6.130624 3.322062 10.947668 6.144324 36 H 6.910973 8.933555 3.350827 7.717498 8.209985 37 H 6.924967 9.126969 4.073590 5.635911 8.128605 38 H 8.113087 10.343743 5.835922 3.493380 9.155648 39 H 6.647532 8.716821 4.891954 3.494457 7.518467 40 H 5.144612 7.245262 2.525595 5.647240 6.244021 41 H 4.187488 4.578699 4.923093 10.697843 4.595472 42 H 7.121458 6.255961 8.280708 14.914980 7.129192 43 H 6.711340 6.091824 7.452588 14.704129 6.973312 44 H 3.263087 3.954703 4.085541 10.978414 4.118127 45 H 2.526086 4.187405 2.767279 9.223269 3.753217 46 H 5.648325 6.986857 2.989971 9.638039 6.684665 47 H 6.643143 7.932922 3.470417 10.546628 7.753332 48 H 6.086297 6.954979 4.179106 11.326747 6.993501 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543741 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534457 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269907 3.670713 4.346586 19 C 10.396078 8.971877 8.927518 8.919752 9.263267 20 C 7.401570 5.369088 5.282515 4.933461 5.478185 21 C 8.388049 6.411982 6.528075 6.146231 6.768954 22 C 9.270434 7.492053 7.594609 7.344520 7.885113 23 C 9.277145 7.683347 7.628591 7.543235 7.934188 24 C 8.395112 6.839693 6.597518 6.598952 6.872906 25 C 7.416450 5.641253 5.342359 5.236999 5.562464 26 C 3.319594 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588187 2.534659 3.622759 3.664217 28 C 4.417606 4.729976 3.809727 4.770057 4.655054 29 C 4.715410 5.090299 4.354602 5.125926 5.093131 30 C 4.371144 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926048 34 H 4.417115 2.666545 1.923657 2.469574 3.064860 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876875 4.951728 5.671584 37 H 8.626633 6.565117 6.820526 6.312858 7.046650 38 H 10.105398 8.352785 8.556145 8.275192 8.863440 39 H 8.648269 7.296829 6.938610 7.074620 7.214780 40 H 6.871316 5.155306 4.626807 4.613650 4.791261 41 H 4.049918 3.829037 2.726348 3.862652 3.817547 42 H 5.548071 6.138614 5.438495 6.176473 6.056387 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514987 2.171189 1.092970 48 H 5.883208 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545535 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486931 3.718283 1.402677 26 C 3.865284 6.247860 5.755891 10.289689 6.762627 27 C 4.871917 7.235856 6.549790 10.518406 7.364815 28 C 6.126699 8.529248 7.902807 11.852383 8.744548 29 C 6.579275 8.992589 8.553128 12.906222 9.546102 30 C 5.875524 8.224669 7.967877 12.730217 9.097205 31 C 4.534456 6.863059 6.616154 11.491186 7.769879 32 H 6.779103 7.959120 7.076887 8.932426 7.177198 33 H 5.731346 7.622688 7.225766 11.308430 8.093556 34 H 2.422300 4.171969 3.156873 7.099376 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741361 2.729879 4.583013 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187519 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035366 2.687913 4.592331 2.152666 41 H 4.887855 7.130349 6.268559 9.751456 6.896699 42 H 7.643342 10.059209 9.629358 13.923138 10.616102 43 H 6.521970 8.787876 8.672031 13.626738 9.876211 44 H 3.379325 5.139143 5.008472 9.884914 6.130420 45 H 2.556995 3.927563 3.540471 8.132490 4.485900 46 H 2.766967 4.795895 4.187358 8.573595 5.083720 47 H 2.690368 4.482036 4.395355 9.436027 5.582103 48 H 3.436368 5.706805 5.403095 10.241341 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076932 9.030519 7.921766 6.711708 27 C 8.697508 9.604560 9.358085 8.135721 7.051854 28 C 10.080749 10.987746 10.716416 9.471842 8.412639 29 C 10.846385 11.853062 11.707769 10.517478 9.376832 30 C 10.332223 11.439081 11.456818 10.361081 9.131164 31 C 8.978944 10.109831 10.189427 9.146402 7.884623 32 H 7.953403 8.405626 8.137994 7.374218 6.863395 33 H 9.106148 10.073642 10.139033 9.241098 8.182293 34 H 5.102329 5.998087 5.845660 4.729275 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171279 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246784 9.039204 8.661642 7.387512 6.404977 42 H 11.923429 12.918992 12.744603 11.533595 10.414959 43 H 11.065215 12.224272 12.324734 11.274526 10.011887 44 H 7.094913 8.253656 8.566948 7.790844 6.554480 45 H 5.426258 6.526762 6.825526 6.107164 4.917446 46 H 6.440461 7.428091 7.307353 6.150504 4.919909 47 H 6.779513 7.936380 8.091959 7.127340 5.814940 48 H 7.831841 8.934887 8.934868 7.822095 6.539884 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614248 6.433243 7.194578 7.204487 33 H 3.176299 3.711920 4.125839 4.112279 3.624219 34 H 3.195795 3.611693 4.996600 5.879338 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033458 9.220984 37 H 8.340567 9.143430 10.514077 11.166314 10.527655 38 H 10.055269 10.628575 12.014138 12.850203 12.390112 39 H 8.143797 8.172691 9.454046 10.591836 10.577459 40 H 5.892822 6.116295 7.454053 8.466901 8.313154 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142741 5.438351 46 H 3.324182 3.653340 4.731684 5.436129 5.219461 47 H 4.007232 4.726327 5.636805 5.956642 5.402031 48 H 2.666371 3.192234 3.926185 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993952 0.000000 35 H 2.835622 7.123659 4.774166 3.473887 0.000000 36 H 7.861266 8.764086 8.543512 5.214778 5.207965 37 H 9.150613 8.408805 9.278407 5.630682 6.818239 38 H 11.044608 9.160877 10.911476 7.021575 8.942623 39 H 9.440486 7.427978 9.520404 5.018694 8.083992 40 H 7.126382 6.498614 7.599711 2.751421 5.630539 41 H 3.369672 5.279330 4.275074 3.172780 4.523959 42 H 3.390752 7.975450 4.879346 6.933502 6.066877 43 H 2.136528 7.992427 4.119445 6.556797 4.579391 44 H 2.813771 5.156423 2.672528 3.645165 2.555725 45 H 4.109714 4.603861 3.784600 2.558794 3.023241 46 H 4.246726 7.427926 6.272343 2.645038 3.063049 47 H 4.425813 8.602360 6.839903 3.872950 2.511968 48 H 3.061891 7.887106 5.750252 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712107 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207378 8.803415 10.084944 7.322886 5.424662 42 H 11.096203 12.249353 13.921520 11.566320 9.484677 43 H 9.735218 11.177712 13.144228 11.542895 9.235255 44 H 6.029994 7.106921 9.060896 8.305997 6.113331 45 H 4.832897 5.529020 7.345023 6.678306 4.606744 46 H 5.806810 6.876038 8.452962 6.377225 4.041447 47 H 5.372149 6.964943 8.865017 7.546040 5.158696 48 H 6.702961 8.111827 9.923885 8.087070 5.702582 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410883 47 H 4.896054 6.869612 5.980936 4.904250 4.824943 48 H 3.557453 5.127822 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524023200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000015 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2863 2404. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000010 0.000000746 0.000000436 2 9 0.000000331 0.000001135 0.000000695 3 9 -0.000000506 0.000000264 -0.000000166 4 8 -0.000000108 -0.000000065 -0.000000241 5 7 0.000000695 -0.000000240 0.000000373 6 7 0.000000730 -0.000000507 0.000000058 7 7 0.000001263 -0.000000540 0.000000336 8 7 -0.000000177 -0.000000032 -0.000000158 9 7 -0.000000468 -0.000002059 -0.000001253 10 6 0.000001056 -0.000000853 0.000000212 11 6 0.000000882 -0.000000267 0.000000512 12 6 0.000000580 0.000000257 0.000000336 13 6 -0.000000003 0.000000424 0.000000157 14 6 -0.000000257 0.000000593 0.000000148 15 6 -0.000000684 0.000000902 0.000000039 16 6 -0.000000136 0.000000567 0.000000259 17 6 -0.000000069 0.000000334 0.000000131 18 6 -0.000000086 0.000000135 -0.000000102 19 6 -0.000000107 -0.000001887 -0.000000780 20 6 -0.000000173 -0.000000484 -0.000000354 21 6 -0.000000027 -0.000000593 -0.000000308 22 6 -0.000000207 -0.000001009 -0.000000470 23 6 -0.000000364 -0.000001276 -0.000000822 24 6 -0.000000440 -0.000001123 -0.000000931 25 6 -0.000000475 -0.000000717 -0.000000588 26 6 -0.000000061 0.000000513 0.000000261 27 6 -0.000000272 0.000000297 0.000000044 28 6 -0.000000353 0.000000525 0.000000031 29 6 -0.000000148 0.000000875 0.000000338 30 6 0.000000065 0.000001084 0.000000575 31 6 0.000000096 0.000000924 0.000000453 32 1 0.000001111 -0.000001199 0.000000030 33 1 0.000000962 0.000000195 0.000000572 34 1 -0.000000128 -0.000000261 -0.000000050 35 1 -0.000000069 0.000000976 0.000000433 36 1 0.000000028 0.000000335 0.000000171 37 1 0.000000174 -0.000000446 -0.000000085 38 1 0.000000066 -0.000001181 -0.000000473 39 1 -0.000000602 -0.000001370 -0.000000979 40 1 -0.000000518 -0.000000602 -0.000000577 41 1 -0.000000368 -0.000000019 -0.000000186 42 1 -0.000000212 0.000001008 0.000000363 43 1 0.000000183 0.000001405 0.000000746 44 1 0.000000680 0.000000503 0.000000622 45 1 0.000000579 0.000000068 0.000000317 46 1 -0.000000861 0.000000549 -0.000000211 47 1 -0.000000856 0.000001090 0.000000038 48 1 -0.000000755 0.000001025 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000052 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= 2.55D-11 DEPred=-7.94D-12 R=-3.21D+00 Trust test=-3.21D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00257 0.00307 0.00396 0.00565 Eigenvalues --- 0.00798 0.00940 0.01193 0.01369 0.01619 Eigenvalues --- 0.01796 0.01896 0.02042 0.02068 0.02082 Eigenvalues --- 0.02128 0.02138 0.02173 0.02178 0.02182 Eigenvalues --- 0.02189 0.02202 0.02208 0.02212 0.02228 Eigenvalues --- 0.02235 0.02253 0.02260 0.02293 0.02408 Eigenvalues --- 0.02485 0.02505 0.03094 0.04585 0.04629 Eigenvalues --- 0.04864 0.05083 0.05419 0.05540 0.05589 Eigenvalues --- 0.05723 0.05945 0.06529 0.06625 0.07080 Eigenvalues --- 0.07455 0.08476 0.08552 0.09748 0.12640 Eigenvalues --- 0.14960 0.15520 0.15782 0.15902 0.15956 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16017 0.16058 0.16139 0.16853 0.18320 Eigenvalues --- 0.18881 0.19481 0.20655 0.22018 0.22081 Eigenvalues --- 0.22548 0.22901 0.23328 0.23397 0.23894 Eigenvalues --- 0.24204 0.24448 0.24695 0.24937 0.24981 Eigenvalues --- 0.25075 0.25328 0.25790 0.25956 0.27178 Eigenvalues --- 0.27891 0.29012 0.29414 0.29605 0.30905 Eigenvalues --- 0.31943 0.33424 0.34369 0.34468 0.34549 Eigenvalues --- 0.34609 0.34724 0.34807 0.34819 0.35327 Eigenvalues --- 0.35414 0.35454 0.35486 0.35490 0.35496 Eigenvalues --- 0.35678 0.35860 0.35967 0.36364 0.36597 Eigenvalues --- 0.39831 0.39989 0.40967 0.41707 0.42315 Eigenvalues --- 0.42878 0.43949 0.45371 0.45647 0.46556 Eigenvalues --- 0.46767 0.46839 0.47266 0.47515 0.47766 Eigenvalues --- 0.47967 0.48023 0.49038 0.51363 0.52131 Eigenvalues --- 0.52709 0.53849 0.54995 0.56860 0.59259 Eigenvalues --- 0.62727 0.67655 1.25909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.70708338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87644110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 -0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 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0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 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0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.644661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699718 2 9 0 -1.992311 10.817552 2.789944 3 9 0 2.392316 9.343737 -0.040620 4 8 0 1.083737 8.428033 4.481594 5 7 0 1.110685 11.215302 5.090257 6 7 0 2.126698 10.941883 5.936933 7 7 0 2.679316 12.653596 4.564459 8 7 0 -0.489482 7.380068 6.492421 9 7 0 3.766432 4.199192 11.971753 10 6 0 3.039816 11.829184 5.581831 11 6 0 1.457630 12.233493 4.281777 12 6 0 -0.109578 10.439138 5.114531 13 6 0 -0.053059 9.196333 4.183066 14 6 0 -1.352618 8.344863 4.380032 15 6 0 -1.370231 7.119807 3.456190 16 6 0 -1.475518 7.895929 5.810567 17 6 0 -2.183675 7.277715 8.054574 18 6 0 -0.864122 7.030266 7.772279 19 6 0 2.981151 4.681235 11.261765 20 6 0 0.123519 6.433294 8.681888 21 6 0 -0.110674 6.362349 10.063643 22 6 0 0.819954 5.786390 10.912732 23 6 0 2.016244 5.273111 10.389649 24 6 0 2.265806 5.345174 9.011984 25 6 0 1.325340 5.920544 8.171776 26 6 0 0.072412 9.645730 2.731195 27 6 0 1.188934 9.284079 1.975296 28 6 0 1.303895 9.708451 0.660222 29 6 0 0.340390 10.492291 0.044438 30 6 0 -0.778142 10.860161 0.785750 31 6 0 -0.891004 10.436040 2.100111 32 1 0 3.998009 11.886351 6.081058 33 1 0 0.798244 12.634415 3.524711 34 1 0 0.897259 7.979438 5.330464 35 1 0 -2.210778 8.980028 4.144367 36 1 0 -2.733869 7.070134 8.961169 37 1 0 -1.020765 6.775622 10.485739 38 1 0 0.630731 5.739004 11.979686 39 1 0 3.190695 4.948134 8.607403 40 1 0 1.513791 5.969406 7.105207 41 1 0 1.961268 8.671023 2.422525 42 1 0 0.463669 10.805031 -0.986296 43 1 0 -1.564410 11.471546 0.356837 44 1 0 -0.941920 11.087667 4.836912 45 1 0 -0.251067 10.115336 6.147006 46 1 0 -0.490836 6.496994 3.635828 47 1 0 -2.265881 6.520290 3.637776 48 1 0 -1.371857 7.427844 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928104 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447389 3.883070 5.609923 2.853080 0.000000 6 N 5.940219 5.185098 6.193203 3.086296 1.350518 7 N 7.633319 5.323914 5.678405 4.517535 2.192204 8 N 2.556038 5.270971 7.405497 2.759832 4.385843 9 N 9.349136 12.699269 13.139697 9.010129 10.180067 10 C 7.220192 5.842973 6.181315 4.074874 2.083277 11 C 6.595781 4.016534 5.282750 3.829001 1.345632 12 C 4.088692 3.015226 5.833949 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879154 2.439889 3.848597 15 C 3.715503 3.808436 5.597348 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269136 17 C 1.714591 6.346920 9.525771 4.976484 5.928286 18 C 2.543190 6.359246 8.774847 4.071426 5.348610 19 C 8.188745 11.582809 12.240489 7.975549 9.180424 20 C 3.982807 7.642870 9.471023 4.747996 6.061510 21 C 4.699171 8.734763 10.828193 6.070661 7.055312 22 C 6.073734 9.959976 11.623381 6.957542 7.966105 23 C 6.764584 10.225696 11.202765 6.762264 8.013315 24 C 6.297178 9.316237 9.897179 5.605866 7.153506 25 C 4.981852 7.996975 8.961035 4.468032 6.129951 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665887 28 C 7.595488 4.078087 1.344938 4.036190 4.683283 29 C 7.844375 3.617332 2.353043 4.949958 5.155230 30 C 6.932241 2.343675 3.610296 4.800115 4.714083 31 C 5.611861 1.354363 4.068912 3.688246 3.681709 32 H 8.008387 6.917926 6.820417 4.797003 3.125481 33 H 6.775823 3.409996 5.106977 4.323284 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293182 6.231764 3.357418 4.113791 36 H 2.448535 7.257897 10.605624 6.040248 6.851786 37 H 4.423350 8.746792 11.359955 6.573366 7.305139 38 H 6.769945 10.822354 12.672215 7.978563 8.813876 39 H 7.122434 9.754817 9.733809 5.794072 7.481587 40 H 4.926480 7.376908 7.951149 3.621206 5.633999 41 H 6.560884 4.513687 2.589485 2.251416 3.783337 42 H 8.877831 4.504662 2.597954 5.994367 6.124659 43 H 7.374782 2.555546 4.510125 5.769686 5.443074 44 H 4.150144 2.316541 6.160255 3.362022 2.072115 45 H 3.497729 3.846414 6.772707 2.720715 2.044752 46 H 4.208340 4.651577 5.471086 2.631256 5.190632 47 H 3.463402 4.388635 6.572766 3.946067 5.962720 48 H 4.611384 3.467148 4.882053 3.366142 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447358 0.000000 9 N 9.196286 11.292776 7.632421 0.000000 10 C 1.321811 1.358183 5.751500 9.978770 0.000000 11 C 2.203508 1.322465 5.677493 11.358534 2.087324 12 C 2.435165 3.603378 3.376510 10.048974 3.474087 13 C 3.297626 4.423121 2.970253 10.011172 4.295850 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743767 6.946215 3.172090 10.364850 6.793018 16 C 4.719085 6.438231 1.305107 8.894049 5.992583 17 C 6.040683 8.045476 2.306748 7.760501 7.356303 18 C 5.254927 7.380238 1.378678 6.862404 6.562653 19 C 8.263150 10.416504 6.486573 1.163234 9.130075 20 C 5.645785 7.885270 2.462908 5.393073 6.872465 21 C 6.558026 8.809362 3.732676 4.832399 7.739413 22 C 7.283219 9.535006 4.877867 3.510336 8.358329 23 C 7.209290 9.425714 5.089825 2.592202 8.194200 24 C 6.387366 8.565308 4.252129 3.510752 7.376139 25 C 5.554327 7.757576 2.871241 4.833405 6.675273 26 C 4.022047 4.382244 4.426712 11.344535 4.658227 27 C 4.395712 4.503182 5.181386 11.507768 4.786483 28 C 5.481062 5.080229 6.530859 12.820560 5.633219 29 C 6.173696 5.529232 7.207712 13.914083 6.303721 30 C 5.914344 5.426700 6.690326 13.789428 6.206304 31 C 4.907505 4.872140 5.365872 12.571368 5.432731 32 H 2.101094 2.151207 6.372863 9.687431 1.081956 33 H 3.232378 2.149390 6.170389 12.301042 3.147187 34 H 3.264262 5.060657 1.905896 8.162667 4.412967 35 H 5.086833 6.130628 3.322062 10.947667 6.144325 36 H 6.910974 8.933571 3.350827 7.717502 8.209989 37 H 6.925020 9.127033 4.073598 5.635910 8.128661 38 H 8.113121 10.343784 5.835926 3.493380 9.155683 39 H 6.647446 8.716711 4.891948 3.494458 7.518358 40 H 5.144517 7.245154 2.525585 5.647240 6.243911 41 H 4.187509 4.578685 4.923089 10.697834 4.595482 42 H 7.121481 6.255970 8.280705 14.914972 7.129216 43 H 6.711355 6.091841 7.452587 14.704124 6.973332 44 H 3.263084 3.954708 4.085548 10.978416 4.118128 45 H 2.526080 4.187406 2.767281 9.223272 3.753214 46 H 5.648328 6.986842 2.989974 9.638042 6.684660 47 H 6.643144 7.932916 3.470419 10.546633 7.753330 48 H 6.086303 6.954972 4.179108 11.326750 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969540 2.522537 1.504352 2.481238 17 C 7.214765 4.789606 4.817592 3.915573 4.672447 18 C 6.681894 4.387867 4.269909 3.670713 4.346584 19 C 10.396055 8.971875 8.927515 8.919752 9.263270 20 C 7.401563 5.369093 5.282515 4.933461 5.478185 21 C 8.388080 6.412014 6.528091 6.146236 6.768948 22 C 9.270455 7.492078 7.594621 7.344523 7.885109 23 C 9.277126 7.683348 7.628589 7.543235 7.934189 24 C 8.395055 6.839668 6.597500 6.598947 6.872914 25 C 7.416395 5.641226 5.342339 5.236994 5.562471 26 C 3.319585 2.518513 1.525002 2.538037 2.997853 27 C 3.753811 3.588187 2.534659 3.622757 3.664211 28 C 4.417593 4.729976 3.809727 4.770055 4.655047 29 C 4.715406 5.090299 4.354601 5.125924 5.093125 30 C 4.371147 4.400294 3.851730 4.424433 4.633796 31 C 3.675130 3.114059 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638135 7.643813 33 H 1.081053 2.858480 3.602576 4.874222 5.926034 34 H 4.417097 2.666546 1.923658 2.469575 3.064862 35 H 4.905215 2.735921 2.168879 1.093349 2.154189 36 H 8.131768 5.747497 5.876881 4.951727 5.671575 37 H 8.626699 6.565172 6.820556 6.312868 7.046641 38 H 10.105441 8.352824 8.556166 8.275198 8.863433 39 H 8.648180 7.296786 6.938581 7.074612 7.214791 40 H 6.871223 5.155252 4.626769 4.613640 4.791277 41 H 4.049896 3.829038 2.726348 3.862649 3.817542 42 H 5.548068 6.138614 5.438495 6.176472 6.056380 43 H 5.011830 5.081147 4.701149 5.099716 5.346150 44 H 2.716419 1.091080 2.189687 2.810762 4.223002 45 H 3.299290 1.091271 2.177345 2.733164 4.179260 46 H 6.092716 4.227578 2.788826 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171188 1.092970 48 H 5.883198 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028463 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327683 5.206759 4.270214 1.428968 2.800872 24 C 5.545532 4.944616 3.764685 2.452355 2.425358 25 C 4.162002 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247863 5.755891 10.289684 6.762626 27 C 4.871915 7.235855 6.549788 10.518399 7.364812 28 C 6.126697 8.529248 7.902805 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224673 7.967878 12.730212 9.097205 31 C 4.534457 6.863064 6.616156 11.491182 7.769879 32 H 6.779095 7.959115 7.076871 8.932381 7.177174 33 H 5.731350 7.622712 7.225772 11.308411 8.093555 34 H 2.422300 4.171971 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741354 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187514 5.883573 4.634031 2.675963 3.408639 40 H 3.784647 4.035372 2.687914 4.592331 2.152667 41 H 4.887852 7.130346 6.268555 9.751448 6.896694 42 H 7.643341 10.059211 9.629357 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626735 9.876212 44 H 3.379337 5.139167 5.008486 9.884918 6.130431 45 H 2.556997 3.927580 3.540481 8.132494 4.485909 46 H 2.766967 4.795888 4.187355 8.573598 5.083720 47 H 2.690367 4.482025 4.395352 9.436030 5.582102 48 H 3.436368 5.706799 5.403094 10.241343 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036100 9.076943 9.030515 7.921747 6.711689 27 C 8.697519 9.604569 9.358079 8.135699 7.051832 28 C 10.080760 10.987754 10.716410 9.471821 8.412618 29 C 10.846398 11.853072 11.707763 10.517458 9.376813 30 C 10.332237 11.439092 11.456815 10.361063 9.131146 31 C 8.978960 10.109843 10.189425 9.146385 7.884606 32 H 7.953418 8.405631 8.137954 7.374134 6.863317 33 H 9.106183 10.073668 10.139019 9.241046 8.182244 34 H 5.102341 5.998096 5.845656 4.729256 3.534877 35 H 6.804448 8.074369 8.403125 7.546236 6.171272 36 H 2.932160 4.252794 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246794 9.039211 8.661634 7.387489 6.404953 42 H 11.923441 12.919001 12.744598 11.533575 10.414940 43 H 11.065230 12.224284 12.324731 11.274509 10.011870 44 H 7.094950 8.253686 8.566953 7.790825 6.554460 45 H 5.426294 6.526792 6.825531 6.107143 4.917422 46 H 6.440454 7.428086 7.307355 6.150514 4.919920 47 H 6.779500 7.936370 8.091961 7.127355 5.814956 48 H 7.831837 8.934884 8.934870 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626036 5.614268 6.433270 7.194607 7.204511 33 H 3.176277 3.711883 4.125803 4.112254 3.624208 34 H 3.195795 3.611691 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302156 8.312181 9.600519 10.033460 9.220989 37 H 8.340594 9.143455 10.514101 11.166340 10.527683 38 H 10.055288 10.628591 12.014155 12.850221 12.390132 39 H 8.143766 8.172656 9.454011 10.591803 10.577428 40 H 5.892785 6.116255 7.454016 8.466866 8.313121 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996658 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324177 3.653332 4.731675 5.436121 5.219455 47 H 4.007229 4.726321 5.636799 5.956636 5.402027 48 H 2.666367 3.192229 3.926178 4.231801 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117033 4.163293 0.000000 34 H 4.434857 5.044007 4.993932 0.000000 35 H 2.835623 7.123660 4.774173 3.473889 0.000000 36 H 7.861272 8.764084 8.543542 5.214781 5.207965 37 H 9.150643 8.408856 9.278478 5.630706 6.818251 38 H 11.044629 9.160908 10.911523 7.021590 8.942630 39 H 9.440457 7.427855 9.520320 5.018664 8.083983 40 H 7.126349 6.498497 7.599626 2.751373 5.630528 41 H 3.369672 5.279348 4.275034 3.172778 4.523958 42 H 3.390752 7.975482 4.879321 6.933501 6.066877 43 H 2.136528 7.992451 4.119444 6.556798 4.579392 44 H 2.813767 5.156423 2.672540 3.645169 2.555731 45 H 4.109712 4.603856 3.784606 2.558799 3.023236 46 H 4.246722 7.427923 6.272321 2.645040 3.063049 47 H 4.425811 8.602357 6.839895 3.872952 2.511968 48 H 3.061886 7.887111 5.750234 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312094 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303055 4.960268 4.307108 0.000000 40 H 4.764328 4.301391 4.959176 2.472164 0.000000 41 H 8.207376 8.803437 10.084958 7.322849 5.424618 42 H 11.096205 12.249378 13.921538 11.566287 9.484643 43 H 9.735224 11.177742 13.144249 11.542867 9.235224 44 H 6.030020 7.106982 9.060940 8.305960 6.113287 45 H 4.832916 5.529080 7.345067 6.678268 4.606692 46 H 5.806801 6.876026 8.452953 6.377240 4.041468 47 H 5.372136 6.964920 8.865000 7.546064 5.158728 48 H 6.702953 8.111821 9.923880 8.087078 5.702593 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997108 4.539375 0.000000 45 H 4.566424 7.202120 6.090175 1.771737 0.000000 46 H 3.494470 6.390172 6.053967 4.766587 4.410884 47 H 4.896047 6.869606 5.980933 4.904256 4.824942 48 H 3.557448 5.127815 4.538181 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527478611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000027 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2798 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2423 616. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000006 0.000000817 0.000000353 2 9 0.000000290 0.000001147 0.000000682 3 9 -0.000000529 0.000000294 -0.000000156 4 8 -0.000000172 -0.000000042 -0.000000201 5 7 0.000000765 -0.000000087 0.000000218 6 7 0.000000970 -0.000000701 0.000000370 7 7 0.000000952 -0.000000622 0.000000265 8 7 -0.000000295 0.000000253 -0.000000047 9 7 -0.000000396 -0.000002111 -0.000001184 10 6 0.000000907 -0.000000887 0.000000101 11 6 0.000001080 0.000000045 0.000000479 12 6 0.000000529 -0.000000005 0.000000358 13 6 0.000000091 0.000000365 0.000000176 14 6 -0.000000189 0.000000686 0.000000285 15 6 -0.000000720 0.000000787 0.000000003 16 6 -0.000000097 0.000000394 -0.000000010 17 6 0.000000022 0.000000413 0.000000095 18 6 -0.000000162 -0.000000251 0.000000076 19 6 -0.000000412 -0.000001706 -0.000001057 20 6 -0.000000174 -0.000000429 -0.000000254 21 6 -0.000000001 -0.000000642 -0.000000381 22 6 0.000000087 -0.000001060 -0.000000561 23 6 -0.000000355 -0.000001293 -0.000000733 24 6 -0.000000515 -0.000001190 -0.000000743 25 6 -0.000000357 -0.000000750 -0.000000504 26 6 0.000000016 0.000000499 0.000000206 27 6 -0.000000223 0.000000317 -0.000000052 28 6 -0.000000334 0.000000470 0.000000123 29 6 -0.000000144 0.000000887 0.000000299 30 6 0.000000062 0.000001106 0.000000487 31 6 0.000000085 0.000000959 0.000000501 32 1 0.000001086 -0.000001213 0.000000032 33 1 0.000000978 0.000000167 0.000000652 34 1 -0.000000282 -0.000000089 -0.000000127 35 1 -0.000000013 0.000001021 0.000000434 36 1 0.000000093 0.000000365 0.000000219 37 1 0.000000178 -0.000000375 -0.000000097 38 1 0.000000090 -0.000001141 -0.000000507 39 1 -0.000000663 -0.000001397 -0.000000963 40 1 -0.000000568 -0.000000660 -0.000000586 41 1 -0.000000391 0.000000025 -0.000000206 42 1 -0.000000210 0.000001014 0.000000360 43 1 0.000000167 0.000001413 0.000000750 44 1 0.000000702 0.000000483 0.000000566 45 1 0.000000570 0.000000092 0.000000402 46 1 -0.000000878 0.000000555 -0.000000224 47 1 -0.000000872 0.000001065 0.000000025 48 1 -0.000000765 0.000001010 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000057 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= -6.55D-11 DEPred=-1.64D-11 R= 3.98D+00 Trust test= 3.98D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00268 0.00304 0.00399 0.00531 Eigenvalues --- 0.00804 0.00946 0.01223 0.01349 0.01621 Eigenvalues --- 0.01795 0.01901 0.02044 0.02068 0.02082 Eigenvalues --- 0.02128 0.02139 0.02173 0.02179 0.02182 Eigenvalues --- 0.02188 0.02202 0.02208 0.02211 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02293 0.02409 Eigenvalues --- 0.02485 0.02504 0.03100 0.04600 0.04627 Eigenvalues --- 0.04902 0.05088 0.05411 0.05540 0.05588 Eigenvalues --- 0.05707 0.05965 0.06572 0.06630 0.07075 Eigenvalues --- 0.07456 0.08477 0.08553 0.09764 0.12631 Eigenvalues --- 0.14923 0.15533 0.15792 0.15909 0.15958 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16018 0.16060 0.16138 0.16859 0.18392 Eigenvalues --- 0.18946 0.19503 0.20683 0.22030 0.22141 Eigenvalues --- 0.22615 0.22900 0.23307 0.23380 0.23881 Eigenvalues --- 0.24194 0.24459 0.24697 0.24937 0.24981 Eigenvalues --- 0.25078 0.25298 0.25790 0.25979 0.27155 Eigenvalues --- 0.27840 0.28986 0.29413 0.29591 0.30905 Eigenvalues --- 0.31974 0.33424 0.34397 0.34469 0.34548 Eigenvalues --- 0.34627 0.34728 0.34814 0.34823 0.35327 Eigenvalues --- 0.35414 0.35454 0.35488 0.35490 0.35498 Eigenvalues --- 0.35678 0.35858 0.35968 0.36383 0.36611 Eigenvalues --- 0.39829 0.40008 0.40937 0.41711 0.42323 Eigenvalues --- 0.42882 0.43967 0.45364 0.45715 0.46562 Eigenvalues --- 0.46771 0.46842 0.47277 0.47516 0.47767 Eigenvalues --- 0.47977 0.48027 0.49048 0.51434 0.52185 Eigenvalues --- 0.52649 0.53819 0.54969 0.56735 0.59258 Eigenvalues --- 0.62662 0.67708 1.25912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.72097822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83934736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55938 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 -0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 -0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 -0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11671 0.00000 0.00000 0.00001 0.00001 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00002 0.00002 2.58366 D16 0.54527 0.00000 0.00000 0.00002 0.00002 0.54528 D17 1.55609 0.00000 0.00000 0.00002 0.00002 1.55611 D18 -0.59005 0.00000 0.00000 0.00002 0.00002 -0.59003 D19 -2.62843 0.00000 0.00000 0.00002 0.00002 -2.62841 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00851 -0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 -0.00000 0.00000 -0.00001 -0.00001 -3.12394 D28 0.01393 -0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D30 0.93067 0.00000 0.00000 0.00001 0.00001 0.93068 D31 3.04506 -0.00000 0.00000 0.00001 0.00001 3.04507 D32 -1.12395 0.00000 0.00000 0.00001 0.00001 -1.12394 D33 3.05885 0.00000 0.00000 0.00001 0.00001 3.05886 D34 -1.10994 -0.00000 0.00000 0.00001 0.00001 -1.10994 D35 1.00423 0.00000 0.00000 0.00001 0.00001 1.00424 D36 -1.13758 0.00000 0.00000 0.00001 0.00001 -1.13757 D37 0.97682 -0.00000 0.00000 0.00001 0.00001 0.97683 D38 3.09099 0.00000 0.00000 0.00001 0.00001 3.09100 D39 -1.05849 -0.00000 0.00000 0.00000 0.00000 -1.05848 D40 1.07121 0.00000 0.00000 0.00000 0.00000 1.07122 D41 3.13530 -0.00000 0.00000 0.00000 0.00000 3.13530 D42 3.11550 0.00000 0.00000 0.00000 0.00000 3.11550 D43 -1.03798 0.00000 0.00000 0.00000 0.00000 -1.03798 D44 1.02610 0.00000 0.00000 0.00000 0.00000 1.02611 D45 1.00800 0.00000 0.00000 0.00000 0.00000 1.00801 D46 3.13770 0.00000 0.00000 0.00000 0.00000 3.13771 D47 -1.08139 -0.00000 0.00000 0.00000 0.00000 -1.08139 D48 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D49 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D50 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 D51 -1.05702 0.00000 0.00000 -0.00000 -0.00000 -1.05702 D52 -2.10949 -0.00000 0.00000 -0.00000 -0.00000 -2.10950 D53 1.04495 -0.00000 0.00000 -0.00000 -0.00000 1.04494 D54 1.00853 -0.00000 0.00000 0.00000 0.00000 1.00853 D55 3.10335 0.00000 0.00000 0.00000 0.00000 3.10335 D56 -1.09003 0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13114 0.00000 0.00000 0.00000 0.00000 -1.13114 D58 0.96368 0.00000 0.00000 0.00000 0.00000 0.96368 D59 3.05349 0.00000 0.00000 0.00000 0.00000 3.05349 D60 3.08752 -0.00000 0.00000 0.00000 0.00000 3.08752 D61 -1.10084 -0.00000 0.00000 0.00000 0.00000 -1.10084 D62 0.98896 -0.00000 0.00000 0.00000 0.00000 0.98896 D63 2.36279 -0.00000 0.00000 -0.00002 -0.00002 2.36277 D64 -0.80735 -0.00000 0.00000 -0.00001 -0.00001 -0.80735 D65 -1.76914 -0.00000 0.00000 -0.00001 -0.00001 -1.76915 D66 1.34391 0.00000 0.00000 -0.00001 -0.00001 1.34391 D67 0.30248 -0.00000 0.00000 -0.00001 -0.00001 0.30246 D68 -2.86766 0.00000 0.00000 -0.00001 -0.00001 -2.86767 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D71 3.10397 0.00000 0.00000 -0.00000 -0.00000 3.10397 D72 -0.02269 -0.00000 0.00000 -0.00000 -0.00000 -0.02269 D73 2.86936 -0.00000 0.00000 -0.00004 -0.00004 2.86932 D74 -0.27328 -0.00000 0.00000 -0.00004 -0.00004 -0.27332 D75 -0.28795 -0.00000 0.00000 -0.00004 -0.00004 -0.28798 D76 2.85260 -0.00000 0.00000 -0.00004 -0.00004 2.85257 D77 3.13068 0.00000 0.00000 -0.00000 -0.00000 3.13068 D78 -0.02942 -0.00000 0.00000 -0.00000 -0.00000 -0.02943 D79 -0.00988 0.00000 0.00000 -0.00000 -0.00000 -0.00988 D80 3.11320 -0.00000 0.00000 -0.00000 -0.00000 3.11320 D81 -3.13382 0.00000 0.00000 0.00000 0.00000 -3.13382 D82 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D83 0.00675 0.00000 0.00000 0.00000 0.00000 0.00675 D84 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13861 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000033 0.000004 NO Predicted change in Energy=-1.917607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979817 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392332 9.343757 -0.040613 4 8 0 1.083742 8.428029 4.481594 5 7 0 1.110674 11.215306 5.090257 6 7 0 2.126703 10.941886 5.936913 7 7 0 2.679278 12.653631 4.564462 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199172 11.971756 10 6 0 3.039804 11.829205 5.581814 11 6 0 1.457594 12.233517 4.281791 12 6 0 -0.109580 10.439129 5.114535 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352612 8.344853 4.380028 15 6 0 -1.370220 7.119797 3.456185 16 6 0 -1.475513 7.895920 5.810562 17 6 0 -2.183669 7.277724 8.054575 18 6 0 -0.864118 7.030264 7.772278 19 6 0 2.981142 4.681219 11.261767 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110650 6.362396 10.063648 22 6 0 0.819975 5.786434 10.912740 23 6 0 2.016238 5.273099 10.389651 24 6 0 2.265778 5.345112 9.011979 25 6 0 1.325316 5.920486 8.171770 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284087 1.975299 28 6 0 1.303907 9.708464 0.660227 29 6 0 0.340400 10.492300 0.044442 30 6 0 -0.778137 10.860162 0.785752 31 6 0 -0.891000 10.436038 2.100111 32 1 0 3.998003 11.886376 6.081029 33 1 0 0.798191 12.634445 3.524742 34 1 0 0.897263 7.979433 5.330462 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733860 7.070151 8.961173 37 1 0 -1.020719 6.775715 10.485748 38 1 0 0.630771 5.739089 11.979698 39 1 0 3.190647 4.948028 8.607394 40 1 0 1.513749 5.969310 7.105196 41 1 0 1.961280 8.671034 2.422528 42 1 0 0.463680 10.805044 -0.986290 43 1 0 -1.564406 11.471546 0.356839 44 1 0 -0.941929 11.087650 4.836920 45 1 0 -0.251062 10.115323 6.147009 46 1 0 -0.490824 6.496986 3.635826 47 1 0 -2.265869 6.520278 3.637769 48 1 0 -1.371844 7.427834 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447375 3.883063 5.609917 2.853087 0.000000 6 N 5.940217 5.185090 6.193173 3.086292 1.350519 7 N 7.633302 5.323898 5.678408 4.517556 2.192204 8 N 2.556038 5.270971 7.405501 2.759834 4.385850 9 N 9.349135 12.699272 13.139706 9.010134 10.180086 10 C 7.220186 5.842960 6.181291 4.074881 2.083277 11 C 6.595758 4.016520 5.282766 3.829024 1.345632 12 C 4.088674 3.015229 5.833948 2.422633 1.446395 13 C 4.036796 2.886147 4.882737 1.404176 2.500707 14 C 2.848788 3.008618 5.879157 2.439889 3.848598 15 C 3.715512 3.808438 5.597356 2.963927 5.059468 16 C 1.737146 4.234041 7.161893 2.932420 4.269137 17 C 1.714592 6.346913 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582812 12.240497 7.975554 9.180440 20 C 3.982807 7.642869 9.471027 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055281 22 C 6.073735 9.959962 11.623373 6.957531 7.966082 23 C 6.764583 10.225698 11.202772 6.762268 8.013329 24 C 6.297176 9.316253 9.897202 5.605888 7.153555 25 C 4.981850 7.996992 8.961057 4.468056 6.130001 26 C 5.268143 2.374806 3.627136 2.359971 3.017733 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683276 29 C 7.844372 3.617332 2.353043 4.949958 5.155221 30 C 6.932236 2.343675 3.610296 4.800116 4.714074 31 C 5.611855 1.354363 4.068912 3.688246 3.681702 32 H 8.008386 6.917913 6.820380 4.797006 3.125481 33 H 6.775791 3.409980 5.107021 4.323313 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846023 2.293181 6.231765 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851770 37 H 4.423351 8.746759 11.359931 6.573337 7.305076 38 H 6.769947 10.822332 12.672198 7.978543 8.813833 39 H 7.122432 9.754845 9.733847 5.794108 7.481665 40 H 4.926476 7.376940 7.951188 3.621256 5.634086 41 H 6.560885 4.513688 2.589484 2.251416 3.783335 42 H 8.877829 4.504662 2.597954 5.994367 6.124650 43 H 7.374776 2.555546 4.510125 5.769686 5.443065 44 H 4.150114 2.316545 6.160259 3.362021 2.072114 45 H 3.497714 3.846422 6.772704 2.720711 2.044753 46 H 4.208349 4.651580 5.471097 2.631256 5.190637 47 H 3.463416 4.388637 6.572775 3.946067 5.962722 48 H 4.611392 3.467152 4.882061 3.366140 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447374 0.000000 9 N 9.196313 11.292818 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978814 0.000000 11 C 2.203509 1.322465 5.677503 11.358563 2.087323 12 C 2.435166 3.603377 3.376508 10.048976 3.474087 13 C 3.297621 4.423128 2.970254 10.011176 4.295849 14 C 4.612386 5.903874 2.477503 10.051144 5.733962 15 C 5.743765 6.946224 3.172088 10.364847 6.793021 16 C 4.719092 6.438235 1.305107 8.894049 5.992591 17 C 6.040685 8.045466 2.306748 7.760498 7.356303 18 C 5.254937 7.380244 1.378678 6.862403 6.562665 19 C 8.263177 10.416543 6.486574 1.163234 9.130116 20 C 5.645800 7.885286 2.462908 5.393072 6.872486 21 C 6.558004 8.809335 3.732672 4.832399 7.739392 22 C 7.283205 9.534990 4.877864 3.510335 8.358318 23 C 7.209314 9.425746 5.089825 2.592202 8.194236 24 C 6.387429 8.565386 4.252133 3.510752 7.376219 25 C 5.554391 7.757649 2.871246 4.833405 6.675350 26 C 4.022031 4.382243 4.426713 11.344540 4.658215 27 C 4.395688 4.503187 5.181389 11.507775 4.786466 28 C 5.481035 5.080228 6.530862 12.820567 5.633197 29 C 6.173672 5.529221 7.207714 13.914089 6.303696 30 C 5.914324 5.426684 6.690328 13.789433 6.206281 31 C 4.907490 4.872128 5.365873 12.571373 5.432714 32 H 2.101094 2.151207 6.372884 9.687486 1.081956 33 H 3.232378 2.149389 6.170396 12.301067 3.147187 34 H 3.264266 5.060679 1.905897 8.162672 4.412982 35 H 5.086834 6.130623 3.322062 10.947668 6.144324 36 H 6.910974 8.933554 3.350827 7.717497 8.209986 37 H 6.924965 9.126966 4.073590 5.635911 8.128602 38 H 8.113085 10.343742 5.835922 3.493380 9.155647 39 H 6.647539 8.716829 4.891955 3.494457 7.518476 40 H 5.144620 7.245270 2.525595 5.647240 6.244030 41 H 4.187486 4.578699 4.923092 10.697842 4.595470 42 H 7.121455 6.255958 8.280708 14.914979 7.129188 43 H 6.711337 6.091820 7.452588 14.704129 6.973308 44 H 3.263087 3.954703 4.085539 10.978413 4.118127 45 H 2.526087 4.187405 2.767279 9.223268 3.753217 46 H 5.648326 6.986859 2.989971 9.638039 6.684666 47 H 6.643144 7.932923 3.470417 10.546629 7.753333 48 H 6.086297 6.954979 4.179106 11.326747 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798814 2.543741 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534457 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214747 4.789589 4.817586 3.915574 4.672454 18 C 6.681893 4.387857 4.269906 3.670713 4.346586 19 C 10.396080 8.971876 8.927518 8.919752 9.263267 20 C 7.401570 5.369087 5.282514 4.933461 5.478186 21 C 8.388047 6.411979 6.528073 6.146231 6.768954 22 C 9.270433 7.492051 7.594608 7.344520 7.885113 23 C 9.277147 7.683347 7.628591 7.543235 7.934188 24 C 8.395116 6.839694 6.597519 6.598952 6.872906 25 C 7.416454 5.641254 5.342360 5.237000 5.562463 26 C 3.319593 2.518513 1.525002 2.538038 2.997858 27 C 3.753827 3.588187 2.534659 3.622759 3.664217 28 C 4.417606 4.729976 3.809727 4.770057 4.655054 29 C 4.715409 5.090299 4.354601 5.125926 5.093131 30 C 4.371142 4.400295 3.851731 4.424435 4.633801 31 C 3.675125 3.114061 2.564708 3.127964 3.614698 32 H 3.132323 4.461039 5.220124 6.638138 7.643814 33 H 1.081053 2.858479 3.602591 4.874225 5.926048 34 H 4.417117 2.666545 1.923657 2.469574 3.064860 35 H 4.905209 2.735921 2.168879 1.093349 2.154189 36 H 8.131744 5.747477 5.876875 4.951728 5.671584 37 H 8.626629 6.565113 6.820524 6.312857 7.046651 38 H 10.105395 8.352782 8.556144 8.275192 8.863441 39 H 8.648276 7.296832 6.938612 7.074620 7.214780 40 H 6.871322 5.155309 4.626810 4.613651 4.791261 41 H 4.049919 3.829036 2.726348 3.862652 3.817548 42 H 5.548070 6.138614 5.438495 6.176474 6.056387 43 H 5.011818 5.081148 4.701149 5.099717 5.346155 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179261 46 H 6.092733 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514987 2.171189 1.092970 48 H 5.883208 4.241180 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545535 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486931 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289689 6.762626 27 C 4.871917 7.235855 6.549789 10.518405 7.364815 28 C 6.126699 8.529247 7.902807 11.852382 8.744548 29 C 6.579276 8.992589 8.553128 12.906222 9.546102 30 C 5.875524 8.224669 7.967877 12.730217 9.097205 31 C 4.534457 6.863059 6.616154 11.491186 7.769879 32 H 6.779105 7.959122 7.076890 8.932432 7.177202 33 H 5.731346 7.622685 7.225765 11.308432 8.093556 34 H 2.422300 4.171969 3.156873 7.099377 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187519 5.883567 4.634031 2.675963 3.408639 40 H 3.784653 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751455 6.896697 42 H 7.643342 10.059209 9.629358 13.923138 10.616102 43 H 6.521970 8.787876 8.672031 13.626739 9.876211 44 H 3.379324 5.139140 5.008469 9.884913 6.130418 45 H 2.556995 3.927562 3.540470 8.132489 4.485899 46 H 2.766967 4.795896 4.187358 8.573595 5.083721 47 H 2.690368 4.482037 4.395356 9.436027 5.582104 48 H 3.436368 5.706806 5.403095 10.241341 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030519 7.921767 6.711709 27 C 8.697506 9.604559 9.358084 8.135721 7.051854 28 C 10.080748 10.987744 10.716415 9.471843 8.412640 29 C 10.846384 11.853061 11.707768 10.517478 9.376833 30 C 10.332222 11.439080 11.456818 10.361082 9.131165 31 C 8.978943 10.109830 10.189427 9.146403 7.884624 32 H 7.953404 8.405628 8.137999 7.374225 6.863402 33 H 9.106145 10.073641 10.139034 9.241102 8.182296 34 H 5.102328 5.998086 5.845660 4.729276 3.534900 35 H 6.804442 8.074364 8.403125 7.546241 6.171279 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246782 9.039202 8.661640 7.387512 6.404977 42 H 11.923428 12.918990 12.744602 11.533595 10.414960 43 H 11.065214 12.224271 12.324734 11.274527 10.011888 44 H 7.094909 8.253652 8.566946 7.790844 6.554480 45 H 5.426254 6.526759 6.825524 6.107164 4.917446 46 H 6.440462 7.428092 7.307353 6.150504 4.919909 47 H 6.779515 7.936382 8.091959 7.127340 5.814940 48 H 7.831842 8.934887 8.934869 7.822095 6.539884 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626019 5.614245 6.433238 7.194574 7.204484 33 H 3.176300 3.711922 4.125841 4.112280 3.624218 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107024 36 H 7.302152 8.312180 9.600519 10.033458 9.220985 37 H 8.340564 9.143428 10.514074 11.166311 10.527653 38 H 10.055267 10.628573 12.014136 12.850201 12.390111 39 H 8.143799 8.172692 9.454047 10.591837 10.577460 40 H 5.892824 6.116296 7.454054 8.466902 8.313155 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746290 3.997791 4.938695 4.996665 4.060855 45 H 3.463082 4.490850 5.717363 6.142741 5.438352 46 H 3.324182 3.653340 4.731684 5.436129 5.219461 47 H 4.007232 4.726327 5.636806 5.956643 5.402031 48 H 2.666372 3.192235 3.926185 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469431 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044021 4.993954 0.000000 35 H 2.835623 7.123659 4.774164 3.473888 0.000000 36 H 7.861266 8.764088 8.543509 5.214778 5.207964 37 H 9.150611 8.408803 9.278402 5.630680 6.818238 38 H 11.044607 9.160878 10.911473 7.021574 8.942623 39 H 9.440488 7.427988 9.520410 5.018696 8.083993 40 H 7.126384 6.498623 7.599717 2.751423 5.630539 41 H 3.369672 5.279327 4.275077 3.172778 4.523959 42 H 3.390752 7.975445 4.879346 6.933501 6.066878 43 H 2.136528 7.992423 4.119443 6.556797 4.579392 44 H 2.813773 5.156423 2.672528 3.645165 2.555724 45 H 4.109715 4.603861 3.784600 2.558794 3.023242 46 H 4.246727 7.427927 6.272344 2.645038 3.063050 47 H 4.425814 8.602361 6.839903 3.872950 2.511967 48 H 3.061891 7.887106 5.750253 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803412 10.084941 7.322887 5.424663 42 H 11.096203 12.249351 13.921518 11.566321 9.484678 43 H 9.735218 11.177711 13.144227 11.542897 9.235256 44 H 6.029990 7.106915 9.060892 8.305999 6.113333 45 H 4.832895 5.529015 7.345019 6.678307 4.606746 46 H 5.806811 6.876039 8.452963 6.377225 4.041446 47 H 5.372151 6.964945 8.865019 7.546040 5.158694 48 H 6.702961 8.111827 9.923885 8.087070 5.702582 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483074 5.997115 4.539381 0.000000 45 H 4.566420 7.202120 6.090179 1.771737 0.000000 46 H 3.494480 6.390180 6.053972 4.766584 4.410883 47 H 4.896054 6.869613 5.980937 4.904250 4.824943 48 H 3.557453 5.127823 4.538187 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1523864800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000029 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2221. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1638 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2221. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1332 709. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 0.000000728 0.000000478 2 9 0.000000387 0.000001105 0.000000716 3 9 -0.000000482 0.000000258 -0.000000183 4 8 -0.000000063 -0.000000128 -0.000000213 5 7 0.000000599 -0.000000286 0.000000411 6 7 0.000000773 -0.000000528 0.000000084 7 7 0.000001336 -0.000000614 0.000000449 8 7 -0.000000133 -0.000000058 -0.000000247 9 7 -0.000000445 -0.000002080 -0.000001228 10 6 0.000001053 -0.000000737 0.000000106 11 6 0.000000899 -0.000000242 0.000000478 12 6 0.000000575 0.000000254 0.000000299 13 6 -0.000000016 0.000000430 0.000000137 14 6 -0.000000247 0.000000526 0.000000159 15 6 -0.000000689 0.000000948 0.000000045 16 6 -0.000000160 0.000000631 0.000000283 17 6 -0.000000134 0.000000351 0.000000094 18 6 -0.000000116 0.000000151 0.000000001 19 6 -0.000000263 -0.000001773 -0.000000930 20 6 -0.000000159 -0.000000491 -0.000000380 21 6 -0.000000041 -0.000000580 -0.000000258 22 6 -0.000000120 -0.000001057 -0.000000505 23 6 -0.000000276 -0.000001339 -0.000000746 24 6 -0.000000444 -0.000001128 -0.000000819 25 6 -0.000000448 -0.000000732 -0.000000610 26 6 -0.000000103 0.000000543 0.000000229 27 6 -0.000000232 0.000000286 0.000000024 28 6 -0.000000385 0.000000537 0.000000046 29 6 -0.000000125 0.000000873 0.000000317 30 6 0.000000068 0.000001080 0.000000591 31 6 0.000000035 0.000000930 0.000000475 32 1 0.000001088 -0.000001213 0.000000029 33 1 0.000000938 0.000000215 0.000000553 34 1 -0.000000147 -0.000000259 -0.000000018 35 1 -0.000000063 0.000000997 0.000000414 36 1 0.000000025 0.000000324 0.000000171 37 1 0.000000172 -0.000000439 -0.000000085 38 1 0.000000053 -0.000001161 -0.000000489 39 1 -0.000000628 -0.000001371 -0.000000996 40 1 -0.000000521 -0.000000608 -0.000000593 41 1 -0.000000389 -0.000000004 -0.000000194 42 1 -0.000000214 0.000001011 0.000000358 43 1 0.000000178 0.000001405 0.000000745 44 1 0.000000670 0.000000516 0.000000608 45 1 0.000000577 0.000000061 0.000000327 46 1 -0.000000852 0.000000551 -0.000000208 47 1 -0.000000847 0.000001096 0.000000037 48 1 -0.000000751 0.000001022 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000049 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 DE= 5.00D-11 DEPred=-1.92D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00259 0.00306 0.00398 0.00547 Eigenvalues --- 0.00800 0.00941 0.01195 0.01371 0.01619 Eigenvalues --- 0.01796 0.01898 0.02042 0.02068 0.02083 Eigenvalues --- 0.02128 0.02138 0.02173 0.02179 0.02182 Eigenvalues --- 0.02188 0.02202 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02293 0.02406 Eigenvalues --- 0.02485 0.02505 0.03097 0.04594 0.04628 Eigenvalues --- 0.04875 0.05082 0.05421 0.05540 0.05587 Eigenvalues --- 0.05712 0.05954 0.06552 0.06634 0.07084 Eigenvalues --- 0.07460 0.08486 0.08554 0.09759 0.12631 Eigenvalues --- 0.14945 0.15524 0.15786 0.15899 0.15955 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16018 0.16062 0.16143 0.16867 0.18338 Eigenvalues --- 0.18879 0.19466 0.20626 0.22024 0.22100 Eigenvalues --- 0.22555 0.22904 0.23308 0.23386 0.23885 Eigenvalues --- 0.24203 0.24452 0.24702 0.24934 0.24978 Eigenvalues --- 0.25077 0.25297 0.25793 0.25964 0.27152 Eigenvalues --- 0.27817 0.29042 0.29414 0.29592 0.30933 Eigenvalues --- 0.31998 0.33442 0.34387 0.34472 0.34547 Eigenvalues --- 0.34620 0.34732 0.34815 0.34843 0.35327 Eigenvalues --- 0.35414 0.35455 0.35488 0.35491 0.35497 Eigenvalues --- 0.35679 0.35866 0.35968 0.36379 0.36624 Eigenvalues --- 0.39821 0.40015 0.40941 0.41716 0.42317 Eigenvalues --- 0.42874 0.43952 0.45371 0.45694 0.46571 Eigenvalues --- 0.46767 0.46840 0.47272 0.47530 0.47780 Eigenvalues --- 0.47993 0.48022 0.49060 0.51363 0.52140 Eigenvalues --- 0.52692 0.53815 0.54968 0.56686 0.59254 Eigenvalues --- 0.62738 0.67646 1.25894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.43077025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87979003D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55938 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 -0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000024 0.000004 NO Predicted change in Energy=-1.054160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992311 10.817549 2.789944 3 9 0 2.392320 9.343743 -0.040619 4 8 0 1.083738 8.428032 4.481594 5 7 0 1.110682 11.215302 5.090258 6 7 0 2.126698 10.941883 5.936930 7 7 0 2.679308 12.653603 4.564462 8 7 0 -0.489482 7.380065 6.492420 9 7 0 3.766430 4.199188 11.971752 10 6 0 3.039813 11.829188 5.581830 11 6 0 1.457622 12.233498 4.281782 12 6 0 -0.109579 10.439136 5.114531 13 6 0 -0.053059 9.196332 4.183066 14 6 0 -1.352617 8.344860 4.380031 15 6 0 -1.370228 7.119805 3.456189 16 6 0 -1.475517 7.895927 5.810565 17 6 0 -2.183674 7.277717 8.054574 18 6 0 -0.864121 7.030265 7.772279 19 6 0 2.981150 4.681232 11.261765 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110667 6.362363 10.063644 22 6 0 0.819960 5.786403 10.912734 23 6 0 2.016243 5.273109 10.389649 24 6 0 2.265798 5.345158 9.011982 25 6 0 1.325333 5.920528 8.171773 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284081 1.975297 28 6 0 1.303898 9.708455 0.660223 29 6 0 0.340392 10.492293 0.044439 30 6 0 -0.778141 10.860161 0.785750 31 6 0 -0.891003 10.436039 2.100111 32 1 0 3.998006 11.886355 6.081056 33 1 0 0.798233 12.634422 3.524719 34 1 0 0.897260 7.979437 5.330464 35 1 0 -2.210777 8.980025 4.144364 36 1 0 -2.733867 7.070138 8.961169 37 1 0 -1.020752 6.775649 10.485742 38 1 0 0.630744 5.739029 11.979689 39 1 0 3.190682 4.948105 8.607400 40 1 0 1.513779 5.969379 7.105203 41 1 0 1.961271 8.671026 2.422525 42 1 0 0.463671 10.805035 -0.986295 43 1 0 -1.564410 11.471546 0.356838 44 1 0 -0.941922 11.087663 4.836912 45 1 0 -0.251069 10.115333 6.147006 46 1 0 -0.490832 6.496992 3.635828 47 1 0 -2.265877 6.520287 3.637774 48 1 0 -1.371853 7.427841 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246593 4.795970 0.000000 5 N 5.447385 3.883069 5.609922 2.853082 0.000000 6 N 5.940217 5.185096 6.193198 3.086295 1.350519 7 N 7.633314 5.323912 5.678407 4.517540 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385844 9 N 9.349136 12.699268 13.139699 9.010129 10.180070 10 C 7.220189 5.842971 6.181311 4.074875 2.083277 11 C 6.595775 4.016533 5.282754 3.829006 1.345632 12 C 4.088687 3.015226 5.833949 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879155 2.439889 3.848597 15 C 3.715505 3.808436 5.597351 2.963927 5.059466 16 C 1.737145 4.234041 7.161891 2.932419 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928282 18 C 2.543190 6.359245 8.774848 4.071426 5.348608 19 C 8.188744 11.582809 12.240490 7.975549 9.180426 20 C 3.982807 7.642869 9.471024 4.747996 6.061510 21 C 4.699171 8.734757 10.828190 6.070656 7.055302 22 C 6.073735 9.959971 11.623378 6.957538 7.966096 23 C 6.764584 10.225696 11.202767 6.762264 8.013317 24 C 6.297177 9.316240 9.897185 5.605871 7.153517 25 C 4.981851 7.996979 8.961041 4.468038 6.129963 26 C 5.268146 2.374805 3.627136 2.359972 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595488 4.078087 1.344938 4.036190 4.683283 29 C 7.844374 3.617332 2.353043 4.949958 5.155229 30 C 6.932239 2.343676 3.610296 4.800116 4.714082 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917924 6.820410 4.797003 3.125481 33 H 6.775816 3.409995 5.106987 4.323291 2.135986 34 H 4.098262 4.781082 5.739780 0.978055 3.251780 35 H 2.846025 2.293181 6.231764 3.357417 4.113790 36 H 2.448536 7.257894 10.605624 6.040247 6.851781 37 H 4.423351 8.746782 11.359949 6.573358 7.305119 38 H 6.769946 10.822347 12.672210 7.978556 8.813862 39 H 7.122433 9.754824 9.733819 5.794081 7.481607 40 H 4.926478 7.376916 7.951160 3.621220 5.634022 41 H 6.560885 4.513687 2.589485 2.251417 3.783337 42 H 8.877830 4.504662 2.597954 5.994367 6.124658 43 H 7.374779 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316540 6.160254 3.362022 2.072115 45 H 3.497724 3.846414 6.772707 2.720715 2.044752 46 H 4.208343 4.651577 5.471089 2.631256 5.190632 47 H 3.463406 4.388635 6.572768 3.946067 5.962720 48 H 4.611386 3.467148 4.882055 3.366141 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196289 11.292782 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978776 0.000000 11 C 2.203508 1.322465 5.677495 11.358538 2.087324 12 C 2.435165 3.603378 3.376510 10.048974 3.474087 13 C 3.297625 4.423123 2.970254 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946217 3.172089 10.364848 6.793018 16 C 4.719085 6.438231 1.305107 8.894049 5.992583 17 C 6.040681 8.045472 2.306748 7.760500 7.356301 18 C 5.254927 7.380237 1.378678 6.862403 6.562653 19 C 8.263153 10.416510 6.486573 1.163234 9.130081 20 C 5.645786 7.885271 2.462908 5.393073 6.872467 21 C 6.558016 8.809351 3.732675 4.832399 7.739403 22 C 7.283211 9.534997 4.877866 3.510335 8.358321 23 C 7.209293 9.425718 5.089825 2.592202 8.194205 24 C 6.387380 8.565326 4.252130 3.510752 7.376157 25 C 5.554342 7.757593 2.871242 4.833405 6.675291 26 C 4.022044 4.382245 4.426712 11.344535 4.658225 27 C 4.395708 4.503184 5.181387 11.507769 4.786480 28 C 5.481057 5.080230 6.530860 12.820561 5.633216 29 C 6.173692 5.529231 7.207712 13.914083 6.303718 30 C 5.914341 5.426698 6.690327 13.789428 6.206300 31 C 4.907502 4.872139 5.365871 12.571368 5.432729 32 H 2.101094 2.151207 6.372866 9.687439 1.081956 33 H 3.232378 2.149390 6.170391 12.301046 3.147187 34 H 3.264262 5.060660 1.905896 8.162667 4.412969 35 H 5.086833 6.130627 3.322062 10.947667 6.144325 36 H 6.910972 8.933565 3.350827 7.717501 8.209986 37 H 6.925000 9.127011 4.073596 5.635910 8.128640 38 H 8.113107 10.343768 5.835925 3.493380 9.155667 39 H 6.647469 8.716740 4.891950 3.494457 7.518386 40 H 5.144544 7.245183 2.525587 5.647240 6.243941 41 H 4.187505 4.578688 4.923090 10.697835 4.595480 42 H 7.121477 6.255970 8.280706 14.914973 7.129211 43 H 6.711352 6.091839 7.452587 14.704124 6.973329 44 H 3.263085 3.954707 4.085547 10.978416 4.118128 45 H 2.526082 4.187406 2.767281 9.223271 3.753215 46 H 5.648326 6.986845 2.989973 9.638040 6.684660 47 H 6.643143 7.932917 3.470418 10.546631 7.753330 48 H 6.086302 6.954974 4.179107 11.326748 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214760 4.789602 4.817591 3.915574 4.672449 18 C 6.681893 4.387864 4.269908 3.670713 4.346584 19 C 10.396058 8.971875 8.927515 8.919751 9.263268 20 C 7.401564 5.369091 5.282515 4.933461 5.478185 21 C 8.388069 6.412004 6.528085 6.146234 6.768950 22 C 9.270446 7.492070 7.594617 7.344522 7.885110 23 C 9.277129 7.683347 7.628589 7.543234 7.934188 24 C 8.395069 6.839675 6.597505 6.598948 6.872911 25 C 7.416410 5.641234 5.342344 5.236995 5.562468 26 C 3.319588 2.518513 1.525002 2.538037 2.997854 27 C 3.753815 3.588187 2.534659 3.622758 3.664212 28 C 4.417597 4.729976 3.809727 4.770055 4.655049 29 C 4.715408 5.090298 4.354601 5.125925 5.093126 30 C 4.371147 4.400293 3.851730 4.424433 4.633796 31 C 3.675131 3.114059 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417100 2.666546 1.923658 2.469575 3.064861 35 H 4.905214 2.735921 2.168879 1.093349 2.154189 36 H 8.131761 5.747492 5.876879 4.951727 5.671578 37 H 8.626678 6.565156 6.820547 6.312865 7.046644 38 H 10.105426 8.352812 8.556159 8.275196 8.863435 39 H 8.648203 7.296799 6.938589 7.074613 7.214787 40 H 6.871248 5.155268 4.626780 4.613643 4.791271 41 H 4.049901 3.829038 2.726348 3.862650 3.817543 42 H 5.548069 6.138614 5.438495 6.176472 6.056382 43 H 5.011829 5.081147 4.701149 5.099716 5.346151 44 H 2.716417 1.091080 2.189687 2.810761 4.223002 45 H 3.299289 1.091271 2.177346 2.733164 4.179259 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171188 1.092970 48 H 5.883201 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235856 6.549788 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779095 7.959114 7.076873 8.932388 7.177177 33 H 5.731349 7.622705 7.225770 11.308414 8.093554 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187515 5.883571 4.634031 2.675963 3.408639 40 H 3.784648 4.035370 2.687913 4.592331 2.152666 41 H 4.887853 7.130347 6.268556 9.751449 6.896695 42 H 7.643341 10.059210 9.629357 13.923133 10.616100 43 H 6.521970 8.787879 8.672032 13.626735 9.876211 44 H 3.379334 5.139162 5.008483 9.884917 6.130429 45 H 2.556996 3.927575 3.540478 8.132493 4.485907 46 H 2.766967 4.795890 4.187356 8.573596 5.083719 47 H 2.690368 4.482028 4.395353 9.436029 5.582102 48 H 3.436368 5.706801 5.403094 10.241342 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076939 9.030516 7.921752 6.711694 27 C 8.697515 9.604566 9.358080 8.135705 7.051838 28 C 10.080757 10.987751 10.716411 9.471826 8.412624 29 C 10.846393 11.853068 11.707764 10.517463 9.376818 30 C 10.332232 11.439088 11.456815 10.361067 9.131151 31 C 8.978954 10.109839 10.189425 9.146389 7.884610 32 H 7.953408 8.405623 8.137960 7.374154 6.863336 33 H 9.106172 10.073658 10.139021 9.241059 8.182256 34 H 5.102336 5.998092 5.845656 4.729260 3.534882 35 H 6.804446 8.074368 8.403125 7.546237 6.171274 36 H 2.932162 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661635 7.387495 6.404960 42 H 11.923437 12.918997 12.744598 11.533580 10.414945 43 H 11.065225 12.224280 12.324731 11.274513 10.011874 44 H 7.094940 8.253678 8.566952 7.790831 6.554467 45 H 5.426283 6.526783 6.825530 6.107150 4.917430 46 H 6.440456 7.428087 7.307354 6.150510 4.919916 47 H 6.779504 7.936373 8.091960 7.127350 5.814951 48 H 7.831838 8.934885 8.934869 7.822098 6.539887 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626033 5.614264 6.433265 7.194602 7.204507 33 H 3.176283 3.711892 4.125811 4.112260 3.624212 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766437 4.044175 5.002279 5.060119 4.107024 36 H 7.302155 8.312181 9.600519 10.033459 9.220988 37 H 8.340586 9.143447 10.514093 11.166331 10.527674 38 H 10.055281 10.628586 12.014149 12.850214 12.390125 39 H 8.143774 8.172666 9.454020 10.591812 10.577436 40 H 5.892796 6.116266 7.454026 8.466875 8.313130 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996658 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324178 3.653334 4.731677 5.436123 5.219457 47 H 4.007229 4.726323 5.636800 5.956638 5.402028 48 H 2.666368 3.192230 3.926180 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469447 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993937 0.000000 35 H 2.835622 7.123659 4.774172 3.473888 0.000000 36 H 7.861270 8.764082 8.543535 5.214780 5.207965 37 H 9.150633 8.408835 9.278457 5.630698 6.818248 38 H 11.044622 9.160892 10.911508 7.021584 8.942628 39 H 9.440465 7.427887 9.520342 5.018672 8.083985 40 H 7.126358 6.498529 7.599649 2.751387 5.630530 41 H 3.369672 5.279344 4.275043 3.172779 4.523958 42 H 3.390752 7.975476 4.879328 6.933502 6.066877 43 H 2.136528 7.992447 4.119446 6.556798 4.579391 44 H 2.813767 5.156423 2.672537 3.645168 2.555729 45 H 4.109712 4.603858 3.784604 2.558799 3.023236 46 H 4.246723 7.427923 6.272326 2.645039 3.063049 47 H 4.425811 8.602357 6.839898 3.872951 2.511968 48 H 3.061887 7.887110 5.750240 3.740997 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312101 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803430 10.084953 7.322859 5.424631 42 H 11.096204 12.249371 13.921532 11.566295 9.484652 43 H 9.735222 11.177732 13.144242 11.542874 9.235232 44 H 6.030015 7.106965 9.060928 8.305972 6.113301 45 H 4.832910 5.529062 7.345054 6.678280 4.606709 46 H 5.806803 6.876030 8.452955 6.377235 4.041461 47 H 5.372140 6.964927 8.865005 7.546056 5.158717 48 H 6.702955 8.111823 9.923881 8.087074 5.702589 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997108 4.539375 0.000000 45 H 4.566424 7.202119 6.090175 1.771737 0.000000 46 H 3.494473 6.390174 6.053968 4.766586 4.410884 47 H 4.896049 6.869608 5.980933 4.904255 4.824941 48 H 3.557449 5.127817 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527206586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000021 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 464. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2748 2604. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2128 321. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000051 0.000000842 0.000000335 2 9 0.000000275 0.000001158 0.000000664 3 9 -0.000000531 0.000000288 -0.000000153 4 8 -0.000000201 0.000000011 -0.000000207 5 7 0.000000937 -0.000000031 0.000000232 6 7 0.000000825 -0.000000697 0.000000268 7 7 0.000000939 -0.000000515 0.000000161 8 7 -0.000000265 0.000000238 0.000000066 9 7 -0.000000377 -0.000002118 -0.000001169 10 6 0.000000931 -0.000000988 0.000000227 11 6 0.000000935 -0.000000071 0.000000483 12 6 0.000000566 0.000000093 0.000000387 13 6 0.000000089 0.000000356 0.000000182 14 6 -0.000000195 0.000000698 0.000000240 15 6 -0.000000718 0.000000783 0.000000002 16 6 -0.000000143 0.000000351 0.000000047 17 6 0.000000093 0.000000391 0.000000121 18 6 -0.000000131 -0.000000225 -0.000000071 19 6 -0.000000384 -0.000001733 -0.000001024 20 6 -0.000000201 -0.000000419 -0.000000290 21 6 0.000000008 -0.000000635 -0.000000349 22 6 0.000000009 -0.000001029 -0.000000538 23 6 -0.000000343 -0.000001288 -0.000000769 24 6 -0.000000511 -0.000001179 -0.000000790 25 6 -0.000000363 -0.000000756 -0.000000514 26 6 0.000000041 0.000000490 0.000000235 27 6 -0.000000261 0.000000321 -0.000000005 28 6 -0.000000306 0.000000468 0.000000094 29 6 -0.000000165 0.000000888 0.000000312 30 6 0.000000042 0.000001110 0.000000519 31 6 0.000000127 0.000000948 0.000000471 32 1 0.000001141 -0.000001201 0.000000051 33 1 0.000001018 0.000000154 0.000000669 34 1 -0.000000252 -0.000000110 -0.000000156 35 1 -0.000000034 0.000000993 0.000000447 36 1 0.000000070 0.000000370 0.000000220 37 1 0.000000171 -0.000000389 -0.000000097 38 1 0.000000080 -0.000001149 -0.000000500 39 1 -0.000000653 -0.000001390 -0.000000971 40 1 -0.000000559 -0.000000652 -0.000000570 41 1 -0.000000382 0.000000012 -0.000000202 42 1 -0.000000209 0.000001014 0.000000356 43 1 0.000000175 0.000001410 0.000000746 44 1 0.000000705 0.000000462 0.000000595 45 1 0.000000575 0.000000090 0.000000363 46 1 -0.000000879 0.000000554 -0.000000223 47 1 -0.000000873 0.000001066 0.000000028 48 1 -0.000000765 0.000001012 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000046 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= -3.05D-11 DEPred=-1.05D-11 R= 2.89D+00 Trust test= 2.89D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00267 0.00304 0.00399 0.00523 Eigenvalues --- 0.00803 0.00945 0.01218 0.01353 0.01620 Eigenvalues --- 0.01796 0.01903 0.02043 0.02068 0.02082 Eigenvalues --- 0.02128 0.02139 0.02173 0.02179 0.02182 Eigenvalues --- 0.02187 0.02202 0.02209 0.02212 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02293 0.02406 Eigenvalues --- 0.02485 0.02504 0.03104 0.04604 0.04628 Eigenvalues --- 0.04905 0.05090 0.05415 0.05541 0.05586 Eigenvalues --- 0.05717 0.05969 0.06564 0.06639 0.07079 Eigenvalues --- 0.07462 0.08480 0.08555 0.09769 0.12625 Eigenvalues --- 0.14926 0.15528 0.15793 0.15907 0.15958 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16012 Eigenvalues --- 0.16019 0.16064 0.16143 0.16862 0.18399 Eigenvalues --- 0.18929 0.19465 0.20658 0.22029 0.22133 Eigenvalues --- 0.22594 0.22904 0.23292 0.23373 0.23875 Eigenvalues --- 0.24186 0.24482 0.24703 0.24932 0.24978 Eigenvalues --- 0.25079 0.25270 0.25792 0.25977 0.27156 Eigenvalues --- 0.27781 0.29010 0.29415 0.29597 0.30930 Eigenvalues --- 0.31999 0.33444 0.34412 0.34473 0.34546 Eigenvalues --- 0.34634 0.34736 0.34817 0.34850 0.35327 Eigenvalues --- 0.35414 0.35455 0.35488 0.35491 0.35499 Eigenvalues --- 0.35679 0.35860 0.35969 0.36385 0.36636 Eigenvalues --- 0.39816 0.40037 0.40927 0.41716 0.42322 Eigenvalues --- 0.42881 0.43973 0.45366 0.45703 0.46570 Eigenvalues --- 0.46782 0.46850 0.47285 0.47534 0.47778 Eigenvalues --- 0.47999 0.48037 0.49081 0.51430 0.52168 Eigenvalues --- 0.52609 0.53787 0.54929 0.56580 0.59271 Eigenvalues --- 0.62686 0.67686 1.25886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.21882282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84532953D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.002484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392333 9.343757 -0.040612 4 8 0 1.083741 8.428030 4.481594 5 7 0 1.110674 11.215306 5.090257 6 7 0 2.126702 10.941886 5.936914 7 7 0 2.679279 12.653630 4.564462 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199173 11.971755 10 6 0 3.039804 11.829204 5.581814 11 6 0 1.457594 12.233517 4.281790 12 6 0 -0.109580 10.439129 5.114535 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370220 7.119798 3.456186 16 6 0 -1.475514 7.895921 5.810562 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030264 7.772278 19 6 0 2.981142 4.681219 11.261766 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110651 6.362395 10.063648 22 6 0 0.819974 5.786433 10.912739 23 6 0 2.016238 5.273100 10.389650 24 6 0 2.265779 5.345113 9.011979 25 6 0 1.325317 5.920487 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303907 9.708463 0.660228 29 6 0 0.340400 10.492300 0.044443 30 6 0 -0.778136 10.860162 0.785752 31 6 0 -0.891000 10.436038 2.100111 32 1 0 3.998003 11.886375 6.081029 33 1 0 0.798192 12.634444 3.524741 34 1 0 0.897262 7.979433 5.330462 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020720 6.775713 10.485748 38 1 0 0.630770 5.739087 11.979697 39 1 0 3.190648 4.948031 8.607394 40 1 0 1.513750 5.969312 7.105195 41 1 0 1.961280 8.671033 2.422529 42 1 0 0.463681 10.805044 -0.986290 43 1 0 -1.564405 11.471546 0.356839 44 1 0 -0.941930 11.087651 4.836921 45 1 0 -0.251063 10.115323 6.147010 46 1 0 -0.490824 6.496987 3.635826 47 1 0 -2.265869 6.520278 3.637769 48 1 0 -1.371844 7.427834 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447375 3.883063 5.609916 2.853087 0.000000 6 N 5.940217 5.185091 6.193173 3.086292 1.350519 7 N 7.633302 5.323898 5.678407 4.517555 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385850 9 N 9.349135 12.699272 13.139704 9.010133 10.180085 10 C 7.220186 5.842961 6.181290 4.074881 2.083277 11 C 6.595759 4.016521 5.282765 3.829023 1.345632 12 C 4.088675 3.015229 5.833948 2.422634 1.446395 13 C 4.036796 2.886147 4.882736 1.404176 2.500707 14 C 2.848788 3.008618 5.879157 2.439889 3.848598 15 C 3.715512 3.808438 5.597356 2.963927 5.059468 16 C 1.737146 4.234042 7.161893 2.932420 4.269137 17 C 1.714592 6.346913 9.525772 4.976482 5.928274 18 C 2.543190 6.359244 8.774849 4.071426 5.348609 19 C 8.188744 11.582812 12.240495 7.975554 9.180440 20 C 3.982807 7.642869 9.471025 4.747997 6.061515 21 C 4.699172 8.734747 10.828182 6.070646 7.055282 22 C 6.073735 9.959963 11.623371 6.957531 7.966082 23 C 6.764583 10.225698 11.202770 6.762267 8.013329 24 C 6.297176 9.316253 9.897200 5.605887 7.153554 25 C 4.981850 7.996992 8.961055 4.468055 6.130000 26 C 5.268143 2.374806 3.627136 2.359971 3.017733 27 C 6.424997 3.624294 2.348533 2.650549 3.665882 28 C 7.595488 4.078087 1.344938 4.036189 4.683276 29 C 7.844373 3.617332 2.353043 4.949958 5.155221 30 C 6.932237 2.343675 3.610296 4.800115 4.714074 31 C 5.611855 1.354363 4.068912 3.688246 3.681702 32 H 8.008386 6.917913 6.820380 4.797006 3.125481 33 H 6.775792 3.409981 5.107020 4.323312 2.135986 34 H 4.098261 4.781083 5.739778 0.978055 3.251787 35 H 2.846023 2.293181 6.231765 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040244 6.851770 37 H 4.423351 8.746760 11.359931 6.573338 7.305077 38 H 6.769946 10.822333 12.672197 7.978543 8.813834 39 H 7.122432 9.754845 9.733844 5.794107 7.481663 40 H 4.926476 7.376939 7.951186 3.621255 5.634084 41 H 6.560885 4.513688 2.589484 2.251415 3.783335 42 H 8.877829 4.504662 2.597954 5.994366 6.124650 43 H 7.374776 2.555546 4.510125 5.769686 5.443065 44 H 4.150115 2.316545 6.160259 3.362021 2.072114 45 H 3.497715 3.846422 6.772704 2.720712 2.044753 46 H 4.208350 4.651580 5.471096 2.631256 5.190636 47 H 3.463417 4.388637 6.572774 3.946067 5.962722 48 H 4.611392 3.467151 4.882061 3.366140 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196312 11.292817 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978812 0.000000 11 C 2.203509 1.322465 5.677503 11.358562 2.087324 12 C 2.435166 3.603377 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011176 4.295849 14 C 4.612386 5.903874 2.477503 10.051144 5.733962 15 C 5.743765 6.946224 3.172088 10.364847 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992591 17 C 6.040685 8.045466 2.306748 7.760499 7.356302 18 C 5.254937 7.380244 1.378678 6.862403 6.562665 19 C 8.263176 10.416542 6.486574 1.163234 9.130114 20 C 5.645800 7.885286 2.462908 5.393072 6.872485 21 C 6.558004 8.809336 3.732672 4.832399 7.739393 22 C 7.283205 9.534990 4.877864 3.510335 8.358318 23 C 7.209314 9.425745 5.089825 2.592202 8.194235 24 C 6.387427 8.565384 4.252133 3.510752 7.376217 25 C 5.554389 7.757647 2.871246 4.833405 6.675348 26 C 4.022031 4.382243 4.426713 11.344539 4.658215 27 C 4.395688 4.503186 5.181388 11.507773 4.786466 28 C 5.481035 5.080226 6.530861 12.820566 5.633196 29 C 6.173672 5.529220 7.207714 13.914088 6.303696 30 C 5.914325 5.426684 6.690328 13.789432 6.206281 31 C 4.907490 4.872128 5.365873 12.571372 5.432714 32 H 2.101094 2.151207 6.372884 9.687484 1.081956 33 H 3.232378 2.149389 6.170396 12.301066 3.147187 34 H 3.264266 5.060678 1.905897 8.162671 4.412981 35 H 5.086834 6.130623 3.322062 10.947668 6.144324 36 H 6.910973 8.933554 3.350827 7.717498 8.209985 37 H 6.924966 9.126967 4.073590 5.635911 8.128603 38 H 8.113086 10.343743 5.835922 3.493380 9.155647 39 H 6.647537 8.716826 4.891955 3.494457 7.518473 40 H 5.144617 7.245267 2.525595 5.647240 6.244027 41 H 4.187485 4.578698 4.923091 10.697840 4.595469 42 H 7.121455 6.255957 8.280707 14.914977 7.129187 43 H 6.711338 6.091820 7.452588 14.704128 6.973309 44 H 3.263087 3.954703 4.085540 10.978413 4.118127 45 H 2.526086 4.187405 2.767279 9.223268 3.753217 46 H 5.648325 6.986857 2.989971 9.638038 6.684665 47 H 6.643144 7.932922 3.470417 10.546628 7.753333 48 H 6.086297 6.954978 4.179105 11.326747 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534457 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214748 4.789589 4.817586 3.915574 4.672454 18 C 6.681893 4.387857 4.269906 3.670713 4.346586 19 C 10.396079 8.971876 8.927518 8.919752 9.263267 20 C 7.401570 5.369087 5.282514 4.933461 5.478185 21 C 8.388048 6.411980 6.528073 6.146231 6.768954 22 C 9.270433 7.492051 7.594608 7.344519 7.885113 23 C 9.277146 7.683346 7.628590 7.543235 7.934187 24 C 8.395115 6.839693 6.597518 6.598952 6.872906 25 C 7.416453 5.641253 5.342359 5.236999 5.562463 26 C 3.319592 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588186 2.534659 3.622759 3.664217 28 C 4.417605 4.729976 3.809727 4.770057 4.655054 29 C 4.715408 5.090299 4.354601 5.125926 5.093131 30 C 4.371141 4.400295 3.851730 4.424435 4.633800 31 C 3.675125 3.114061 2.564708 3.127964 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417116 2.666545 1.923657 2.469574 3.064859 35 H 4.905209 2.735921 2.168879 1.093349 2.154189 36 H 8.131744 5.747477 5.876874 4.951727 5.671585 37 H 8.626631 6.565114 6.820524 6.312857 7.046651 38 H 10.105396 8.352783 8.556144 8.275192 8.863441 39 H 8.648273 7.296831 6.938611 7.074620 7.214779 40 H 6.871320 5.155308 4.626809 4.613651 4.791260 41 H 4.049918 3.829036 2.726348 3.862652 3.817547 42 H 5.548069 6.138614 5.438495 6.176474 6.056387 43 H 5.011818 5.081149 4.701149 5.099717 5.346155 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733167 4.179261 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514987 2.171189 1.092970 48 H 5.883207 4.241180 2.831666 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545535 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579276 8.992589 8.553128 12.906221 9.546101 30 C 5.875524 8.224669 7.967877 12.730216 9.097205 31 C 4.534457 6.863059 6.616154 11.491186 7.769879 32 H 6.779105 7.959121 7.076889 8.932430 7.177201 33 H 5.731346 7.622686 7.225765 11.308431 8.093556 34 H 2.422300 4.171969 3.156873 7.099376 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187519 5.883567 4.634031 2.675963 3.408639 40 H 3.784653 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130347 6.268557 9.751454 6.896696 42 H 7.643342 10.059209 9.629358 13.923137 10.616101 43 H 6.521970 8.787877 8.672031 13.626738 9.876211 44 H 3.379324 5.139140 5.008470 9.884913 6.130418 45 H 2.556996 3.927562 3.540470 8.132489 4.485899 46 H 2.766967 4.795896 4.187358 8.573595 5.083720 47 H 2.690369 4.482037 4.395356 9.436027 5.582103 48 H 3.436368 5.706806 5.403095 10.241340 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921765 6.711708 27 C 8.697505 9.604558 9.358083 8.135719 7.051853 28 C 10.080747 10.987743 10.716414 9.471841 8.412638 29 C 10.846384 11.853061 11.707767 10.517477 9.376831 30 C 10.332222 11.439080 11.456817 10.361081 9.131164 31 C 8.978944 10.109830 10.189427 9.146402 7.884623 32 H 7.953404 8.405628 8.137998 7.374223 6.863400 33 H 9.106146 10.073641 10.139034 9.241100 8.182295 34 H 5.102328 5.998086 5.845659 4.729275 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171279 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246781 9.039201 8.661639 7.387510 6.404975 42 H 11.923427 12.918990 12.744601 11.533593 10.414958 43 H 11.065215 12.224271 12.324733 11.274526 10.011887 44 H 7.094910 8.253653 8.566946 7.790843 6.554479 45 H 5.426255 6.526760 6.825525 6.107163 4.917446 46 H 6.440461 7.428091 7.307352 6.150503 4.919908 47 H 6.779514 7.936381 8.091959 7.127340 5.814939 48 H 7.831841 8.934887 8.934868 7.822094 6.539884 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626019 5.614244 6.433238 7.194573 7.204484 33 H 3.176299 3.711920 4.125839 4.112279 3.624217 34 H 3.195794 3.611691 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302152 8.312179 9.600519 10.033458 9.220985 37 H 8.340565 9.143428 10.514074 11.166312 10.527654 38 H 10.055267 10.628572 12.014136 12.850201 12.390111 39 H 8.143798 8.172690 9.454045 10.591835 10.577459 40 H 5.892823 6.116294 7.454052 8.466900 8.313154 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746290 3.997791 4.938695 4.996665 4.060856 45 H 3.463082 4.490850 5.717363 6.142741 5.438352 46 H 3.324182 3.653340 4.731683 5.436129 5.219461 47 H 4.007232 4.726327 5.636806 5.956642 5.402031 48 H 2.666371 3.192234 3.926185 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469431 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044020 4.993954 0.000000 35 H 2.835623 7.123659 4.774165 3.473888 0.000000 36 H 7.861266 8.764087 8.543509 5.214778 5.207964 37 H 9.150612 8.408804 9.278404 5.630681 6.818238 38 H 11.044607 9.160878 10.911474 7.021573 8.942623 39 H 9.440487 7.427985 9.520407 5.018695 8.083993 40 H 7.126383 6.498620 7.599715 2.751422 5.630539 41 H 3.369672 5.279326 4.275075 3.172778 4.523959 42 H 3.390752 7.975445 4.879345 6.933501 6.066878 43 H 2.136528 7.992423 4.119442 6.556797 4.579392 44 H 2.813773 5.156423 2.672528 3.645165 2.555725 45 H 4.109716 4.603861 3.784600 2.558794 3.023243 46 H 4.246726 7.427927 6.272343 2.645037 3.063049 47 H 4.425814 8.602360 6.839903 3.872950 2.511968 48 H 3.061891 7.887105 5.750252 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803411 10.084940 7.322885 5.424661 42 H 11.096203 12.249351 13.921518 11.566318 9.484677 43 H 9.735218 11.177712 13.144228 11.542896 9.235255 44 H 6.029990 7.106917 9.060893 8.305998 6.113332 45 H 4.832896 5.529016 7.345020 6.678307 4.606745 46 H 5.806811 6.876038 8.452962 6.377224 4.041445 47 H 5.372151 6.964944 8.865018 7.546039 5.158694 48 H 6.702961 8.111827 9.923885 8.087069 5.702581 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483074 5.997115 4.539382 0.000000 45 H 4.566419 7.202120 6.090180 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410883 47 H 4.896054 6.869613 5.980937 4.904250 4.824944 48 H 3.557453 5.127822 4.538186 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524603854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000020 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3123 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3642 726. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000058 0.000000733 0.000000453 2 9 0.000000399 0.000001105 0.000000721 3 9 -0.000000484 0.000000260 -0.000000183 4 8 -0.000000109 -0.000000147 -0.000000127 5 7 0.000000647 -0.000000283 0.000000446 6 7 0.000000733 -0.000000491 0.000000016 7 7 0.000001341 -0.000000542 0.000000394 8 7 -0.000000183 -0.000000052 -0.000000234 9 7 -0.000000390 -0.000002114 -0.000001177 10 6 0.000001039 -0.000000815 0.000000182 11 6 0.000000888 -0.000000301 0.000000498 12 6 0.000000590 0.000000239 0.000000328 13 6 0.000000009 0.000000411 0.000000144 14 6 -0.000000228 0.000000584 0.000000167 15 6 -0.000000689 0.000000919 0.000000024 16 6 -0.000000109 0.000000634 0.000000264 17 6 -0.000000129 0.000000326 0.000000124 18 6 -0.000000125 0.000000168 -0.000000040 19 6 -0.000000541 -0.000001606 -0.000001182 20 6 -0.000000168 -0.000000485 -0.000000361 21 6 -0.000000013 -0.000000618 -0.000000192 22 6 0.000000061 -0.000001132 -0.000000568 23 6 -0.000000200 -0.000001380 -0.000000677 24 6 -0.000000468 -0.000001150 -0.000000614 25 6 -0.000000377 -0.000000763 -0.000000592 26 6 -0.000000109 0.000000542 0.000000197 27 6 -0.000000240 0.000000293 0.000000015 28 6 -0.000000366 0.000000516 0.000000062 29 6 -0.000000131 0.000000881 0.000000298 30 6 0.000000053 0.000001089 0.000000584 31 6 0.000000035 0.000000918 0.000000501 32 1 0.000001090 -0.000001198 0.000000023 33 1 0.000000947 0.000000219 0.000000546 34 1 -0.000000146 -0.000000217 -0.000000074 35 1 -0.000000056 0.000001001 0.000000411 36 1 0.000000027 0.000000323 0.000000176 37 1 0.000000150 -0.000000436 -0.000000094 38 1 0.000000035 -0.000001161 -0.000000526 39 1 -0.000000655 -0.000001339 -0.000001001 40 1 -0.000000528 -0.000000592 -0.000000607 41 1 -0.000000394 0.000000006 -0.000000206 42 1 -0.000000212 0.000001013 0.000000352 43 1 0.000000177 0.000001409 0.000000743 44 1 0.000000664 0.000000518 0.000000596 45 1 0.000000568 0.000000060 0.000000316 46 1 -0.000000857 0.000000550 -0.000000210 47 1 -0.000000853 0.000001092 0.000000039 48 1 -0.000000754 0.000001017 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000057 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= 3.46D-11 DEPred=-1.00D-11 R=-3.45D+00 Trust test=-3.45D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00255 0.00307 0.00398 0.00553 Eigenvalues --- 0.00798 0.00939 0.01184 0.01378 0.01619 Eigenvalues --- 0.01796 0.01900 0.02041 0.02068 0.02082 Eigenvalues --- 0.02128 0.02138 0.02173 0.02179 0.02183 Eigenvalues --- 0.02187 0.02202 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02293 0.02404 Eigenvalues --- 0.02485 0.02505 0.03096 0.04599 0.04628 Eigenvalues --- 0.04865 0.05085 0.05424 0.05541 0.05586 Eigenvalues --- 0.05726 0.05951 0.06545 0.06644 0.07088 Eigenvalues --- 0.07466 0.08495 0.08557 0.09758 0.12629 Eigenvalues --- 0.14959 0.15520 0.15788 0.15885 0.15955 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16019 0.16066 0.16147 0.16870 0.18313 Eigenvalues --- 0.18880 0.19433 0.20638 0.22016 0.22086 Eigenvalues --- 0.22516 0.22907 0.23288 0.23382 0.23881 Eigenvalues --- 0.24194 0.24467 0.24706 0.24930 0.24974 Eigenvalues --- 0.25079 0.25268 0.25795 0.25963 0.27137 Eigenvalues --- 0.27763 0.29062 0.29417 0.29587 0.30958 Eigenvalues --- 0.32029 0.33459 0.34398 0.34475 0.34545 Eigenvalues --- 0.34619 0.34739 0.34816 0.34868 0.35327 Eigenvalues --- 0.35414 0.35456 0.35487 0.35493 0.35499 Eigenvalues --- 0.35679 0.35870 0.35969 0.36380 0.36638 Eigenvalues --- 0.39809 0.40045 0.40830 0.41715 0.42321 Eigenvalues --- 0.42875 0.43944 0.45368 0.45766 0.46580 Eigenvalues --- 0.46770 0.46842 0.47295 0.47540 0.47783 Eigenvalues --- 0.48000 0.48056 0.49087 0.51353 0.52109 Eigenvalues --- 0.52643 0.53777 0.54892 0.56518 0.59265 Eigenvalues --- 0.62750 0.67627 1.25835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.82944123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87849336D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.142786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979812 6.699718 2 9 0 -1.992311 10.817552 2.789944 3 9 0 2.392314 9.343736 -0.040623 4 8 0 1.083737 8.428034 4.481595 5 7 0 1.110685 11.215302 5.090258 6 7 0 2.126696 10.941884 5.936937 7 7 0 2.679320 12.653593 4.564461 8 7 0 -0.489482 7.380069 6.492422 9 7 0 3.766432 4.199191 11.971752 10 6 0 3.039816 11.829183 5.581836 11 6 0 1.457634 12.233490 4.281776 12 6 0 -0.109578 10.439140 5.114529 13 6 0 -0.053059 9.196334 4.183066 14 6 0 -1.352618 8.344864 4.380033 15 6 0 -1.370231 7.119808 3.456191 16 6 0 -1.475517 7.895931 5.810567 17 6 0 -2.183675 7.277716 8.054574 18 6 0 -0.864121 7.030267 7.772280 19 6 0 2.981151 4.681234 11.261764 20 6 0 0.123519 6.433294 8.681888 21 6 0 -0.110675 6.362345 10.063643 22 6 0 0.819952 5.786386 10.912732 23 6 0 2.016244 5.273110 10.389649 24 6 0 2.265808 5.345178 9.011985 25 6 0 1.325342 5.920547 8.171776 26 6 0 0.072412 9.645730 2.731194 27 6 0 1.188933 9.284078 1.975295 28 6 0 1.303893 9.708450 0.660220 29 6 0 0.340387 10.492289 0.044436 30 6 0 -0.778144 10.860159 0.785749 31 6 0 -0.891005 10.436040 2.100110 32 1 0 3.998007 11.886350 6.081067 33 1 0 0.798252 12.634411 3.524707 34 1 0 0.897259 7.979440 5.330465 35 1 0 -2.210778 8.980029 4.144367 36 1 0 -2.733869 7.070134 8.961169 37 1 0 -1.020768 6.775616 10.485739 38 1 0 0.630729 5.738997 11.979685 39 1 0 3.190698 4.948140 8.607404 40 1 0 1.513795 5.969412 7.105208 41 1 0 1.961268 8.671023 2.422523 42 1 0 0.463665 10.805029 -0.986298 43 1 0 -1.564412 11.471545 0.356837 44 1 0 -0.941919 11.087669 4.836908 45 1 0 -0.251070 10.115339 6.147004 46 1 0 -0.490835 6.496995 3.635830 47 1 0 -2.265880 6.520291 3.637778 48 1 0 -1.371857 7.427843 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717720 5.423023 0.000000 4 O 4.638674 4.246593 4.795971 0.000000 5 N 5.447388 3.883071 5.609926 2.853079 0.000000 6 N 5.940215 5.185098 6.193210 3.086296 1.350518 7 N 7.633318 5.323918 5.678408 4.517532 2.192204 8 N 2.556038 5.270970 7.405498 2.759832 4.385842 9 N 9.349135 12.699269 13.139699 9.010129 10.180067 10 C 7.220189 5.842976 6.181323 4.074873 2.083277 11 C 6.595782 4.016537 5.282749 3.828998 1.345632 12 C 4.088692 3.015224 5.833950 2.422634 1.446395 13 C 4.036803 2.886145 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879154 2.439889 3.848597 15 C 3.715503 3.808436 5.597348 2.963928 5.059465 16 C 1.737145 4.234042 7.161891 2.932419 4.269135 17 C 1.714591 6.346920 9.525772 4.976484 5.928285 18 C 2.543190 6.359246 8.774848 4.071426 5.348609 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642870 9.471024 4.747997 6.061510 21 C 4.699171 8.734765 10.828196 6.070663 7.055315 22 C 6.073735 9.959977 11.623383 6.957544 7.966107 23 C 6.764584 10.225696 11.202767 6.762264 8.013315 24 C 6.297178 9.316236 9.897180 5.605866 7.153503 25 C 4.981852 7.996974 8.961035 4.468031 6.129948 26 C 5.268147 2.374805 3.627136 2.359972 3.017739 27 C 6.424998 3.624294 2.348533 2.650551 3.665889 28 C 7.595488 4.078087 1.344938 4.036191 4.683286 29 C 7.844374 3.617332 2.353043 4.949959 5.155232 30 C 6.932240 2.343676 3.610296 4.800116 4.714085 31 C 5.611861 1.354363 4.068912 3.688246 3.681711 32 H 8.008383 6.917929 6.820427 4.797002 3.125481 33 H 6.775826 3.410000 5.106971 4.323280 2.135986 34 H 4.098263 4.781081 5.739780 0.978055 3.251776 35 H 2.846025 2.293181 6.231763 3.357417 4.113791 36 H 2.448535 7.257896 10.605624 6.040248 6.851786 37 H 4.423350 8.746794 11.359959 6.573369 7.305144 38 H 6.769945 10.822356 12.672218 7.978564 8.813880 39 H 7.122434 9.754815 9.733809 5.794070 7.481583 40 H 4.926480 7.376906 7.951148 3.621204 5.633993 41 H 6.560885 4.513687 2.589485 2.251417 3.783339 42 H 8.877830 4.504662 2.597954 5.994368 6.124662 43 H 7.374781 2.555546 4.510125 5.769687 5.443077 44 H 4.150146 2.316538 6.160253 3.362021 2.072115 45 H 3.497727 3.846411 6.772709 2.720716 2.044752 46 H 4.208340 4.651577 5.471086 2.631256 5.190631 47 H 3.463401 4.388635 6.572766 3.946068 5.962720 48 H 4.611384 3.467148 4.882053 3.366142 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454153 6.447356 0.000000 9 N 9.196284 11.292771 7.632420 0.000000 10 C 1.321811 1.358183 5.751497 9.978766 0.000000 11 C 2.203508 1.322465 5.677492 11.358532 2.087324 12 C 2.435165 3.603378 3.376511 10.048976 3.474087 13 C 3.297627 4.423121 2.970254 10.011173 4.295850 14 C 4.612384 5.903870 2.477503 10.051143 5.733959 15 C 5.743768 6.946215 3.172090 10.364848 6.793018 16 C 4.719082 6.438230 1.305107 8.894049 5.992580 17 C 6.040680 8.045475 2.306748 7.760500 7.356300 18 C 5.254924 7.380236 1.378678 6.862403 6.562649 19 C 8.263148 10.416500 6.486573 1.163234 9.130071 20 C 5.645782 7.885268 2.462908 5.393072 6.872461 21 C 6.558026 8.809363 3.732676 4.832399 7.739412 22 C 7.283219 9.535006 4.877867 3.510335 8.358328 23 C 7.209288 9.425710 5.089825 2.592202 8.194196 24 C 6.387362 8.565302 4.252129 3.510752 7.376132 25 C 5.554322 7.757570 2.871240 4.833405 6.675267 26 C 4.022050 4.382245 4.426712 11.344536 4.658231 27 C 4.395717 4.503184 5.181386 11.507769 4.786488 28 C 5.481068 5.080232 6.530860 12.820561 5.633227 29 C 6.173702 5.529237 7.207712 13.914083 6.303729 30 C 5.914348 5.426705 6.690327 13.789428 6.206310 31 C 4.907508 4.872144 5.365872 12.571368 5.432735 32 H 2.101094 2.151207 6.372859 9.687425 1.081956 33 H 3.232378 2.149390 6.170389 12.301041 3.147187 34 H 3.264261 5.060653 1.905896 8.162667 4.412965 35 H 5.086832 6.130629 3.322062 10.947667 6.144325 36 H 6.910971 8.933570 3.350828 7.717502 8.209986 37 H 6.925021 9.127037 4.073599 5.635909 8.128662 38 H 8.113122 10.343786 5.835927 3.493379 9.155683 39 H 6.647440 8.716702 4.891948 3.494457 7.518349 40 H 5.144510 7.245144 2.525584 5.647239 6.243902 41 H 4.187515 4.578685 4.923090 10.697835 4.595487 42 H 7.121488 6.255976 8.280706 14.914973 7.129224 43 H 6.711359 6.091847 7.452587 14.704125 6.973338 44 H 3.263084 3.954709 4.085550 10.978419 4.118128 45 H 2.526079 4.187406 2.767283 9.223275 3.753213 46 H 5.648328 6.986841 2.989973 9.638040 6.684659 47 H 6.643143 7.932915 3.470418 10.546630 7.753329 48 H 6.086305 6.954973 4.179107 11.326748 6.993504 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393561 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901539 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214766 4.789608 4.817593 3.915574 4.672446 18 C 6.681894 4.387868 4.269909 3.670713 4.346583 19 C 10.396053 8.971877 8.927515 8.919751 9.263268 20 C 7.401563 5.369095 5.282516 4.933461 5.478184 21 C 8.388082 6.412018 6.528093 6.146236 6.768947 22 C 9.270457 7.492082 7.594623 7.344524 7.885107 23 C 9.277125 7.683350 7.628590 7.543235 7.934188 24 C 8.395051 6.839669 6.597500 6.598947 6.872913 25 C 7.416391 5.641226 5.342339 5.236993 5.562471 26 C 3.319585 2.518513 1.525002 2.538037 2.997853 27 C 3.753809 3.588188 2.534659 3.622757 3.664211 28 C 4.417593 4.729977 3.809728 4.770055 4.655047 29 C 4.715407 5.090298 4.354601 5.125924 5.093124 30 C 4.371149 4.400293 3.851730 4.424433 4.633795 31 C 3.675132 3.114058 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220128 6.638134 7.643813 33 H 1.081054 2.858480 3.602574 4.874222 5.926033 34 H 4.417093 2.666546 1.923658 2.469575 3.064862 35 H 4.905216 2.735921 2.168879 1.093349 2.154189 36 H 8.131769 5.747498 5.876881 4.951727 5.671574 37 H 8.626705 6.565178 6.820559 6.312869 7.046640 38 H 10.105445 8.352829 8.556168 8.275199 8.863432 39 H 8.648173 7.296785 6.938579 7.074611 7.214791 40 H 6.871215 5.155250 4.626767 4.613640 4.791277 41 H 4.049894 3.829039 2.726348 3.862649 3.817541 42 H 5.548070 6.138614 5.438495 6.176472 6.056380 43 H 5.011833 5.081146 4.701149 5.099715 5.346150 44 H 2.716420 1.091080 2.189687 2.810763 4.223003 45 H 3.299290 1.091271 2.177345 2.733162 4.179259 46 H 6.092714 4.227578 2.788826 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171188 1.092970 48 H 5.883198 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722640 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545532 4.944617 3.764685 2.452355 2.425358 25 C 4.162002 3.764152 2.486931 3.718282 1.402677 26 C 3.865284 6.247864 5.755892 10.289685 6.762627 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579274 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224673 7.967878 12.730213 9.097206 31 C 4.534457 6.863064 6.616156 11.491183 7.769880 32 H 6.779091 7.959110 7.076866 8.932375 7.177168 33 H 5.731351 7.622714 7.225773 11.308410 8.093556 34 H 2.422300 4.171971 3.156873 7.099372 3.771111 35 H 2.119458 4.264778 4.333222 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940788 37 H 4.828989 2.741354 2.729881 4.583012 2.163436 38 H 6.866341 5.069025 4.648033 2.675585 3.408045 39 H 6.187514 5.883573 4.634031 2.675963 3.408639 40 H 3.784647 4.035373 2.687914 4.592330 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896695 42 H 7.643341 10.059211 9.629358 13.923133 10.616101 43 H 6.521970 8.787881 8.672033 13.626735 9.876212 44 H 3.379339 5.139171 5.008490 9.884921 6.130435 45 H 2.556996 3.927581 3.540483 8.132497 4.485912 46 H 2.766967 4.795887 4.187355 8.573596 5.083719 47 H 2.690367 4.482024 4.395351 9.436028 5.582101 48 H 3.436368 5.706799 5.403093 10.241341 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036102 9.076945 9.030516 7.921747 6.711688 27 C 8.697521 9.604571 9.358080 8.135700 7.051832 28 C 10.080763 10.987756 10.716411 9.471821 8.412618 29 C 10.846400 11.853074 11.707764 10.517458 9.376813 30 C 10.332239 11.439094 11.456815 10.361063 9.131146 31 C 8.978961 10.109845 10.189425 9.146385 7.884605 32 H 7.953415 8.405628 8.137948 7.374126 6.863309 33 H 9.106187 10.073671 10.139018 9.241043 8.182240 34 H 5.102342 5.998097 5.845656 4.729255 3.534876 35 H 6.804449 8.074370 8.403125 7.546236 6.171272 36 H 2.932160 4.252794 5.275740 5.289124 4.292073 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246796 9.039213 8.661636 7.387489 6.404954 42 H 11.923443 12.919003 12.744599 11.533575 10.414940 43 H 11.065232 12.224285 12.324732 11.274509 10.011870 44 H 7.094956 8.253692 8.566957 7.790827 6.554461 45 H 5.426299 6.526797 6.825535 6.107145 4.917423 46 H 6.440453 7.428084 7.307354 6.150513 4.919919 47 H 6.779498 7.936368 8.091960 7.127355 5.814956 48 H 7.831837 8.934883 8.934869 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626040 5.614275 6.433279 7.194616 7.204518 33 H 3.176274 3.711878 4.125798 4.112251 3.624208 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766437 4.044175 5.002278 5.060119 4.107024 36 H 7.302157 8.312181 9.600520 10.033460 9.220989 37 H 8.340598 9.143458 10.514104 11.166343 10.527686 38 H 10.055290 10.628594 12.014158 12.850223 12.390134 39 H 8.143765 8.172656 9.454010 10.591802 10.577427 40 H 5.892783 6.116253 7.454014 8.466864 8.313119 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746286 3.997787 4.938688 4.996656 4.060846 45 H 3.463082 4.490853 5.717366 6.142740 5.438348 46 H 3.324176 3.653332 4.731675 5.436121 5.219455 47 H 4.007228 4.726321 5.636798 5.956636 5.402026 48 H 2.666367 3.192228 3.926177 4.231800 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469455 0.000000 33 H 3.117033 4.163293 0.000000 34 H 4.434857 5.044005 4.993928 0.000000 35 H 2.835622 7.123659 4.774175 3.473888 0.000000 36 H 7.861272 8.764079 8.543546 5.214781 5.207965 37 H 9.150646 8.408855 9.278485 5.630708 6.818252 38 H 11.044631 9.160906 10.911529 7.021592 8.942631 39 H 9.440456 7.427845 9.520314 5.018663 8.083983 40 H 7.126347 6.498487 7.599619 2.751371 5.630527 41 H 3.369672 5.279354 4.275027 3.172779 4.523958 42 H 3.390752 7.975492 4.879319 6.933502 6.066877 43 H 2.136528 7.992458 4.119446 6.556798 4.579391 44 H 2.813765 5.156422 2.672542 3.645169 2.555731 45 H 4.109710 4.603855 3.784607 2.558800 3.023234 46 H 4.246722 7.427923 6.272318 2.645040 3.063049 47 H 4.425811 8.602357 6.839895 3.872952 2.511968 48 H 3.061886 7.887113 5.750233 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312093 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303056 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803440 10.084962 7.322848 5.424617 42 H 11.096205 12.249381 13.921541 11.566286 9.484642 43 H 9.735223 11.177744 13.144251 11.542865 9.235222 44 H 6.030024 7.106990 9.060948 8.305960 6.113286 45 H 4.832916 5.529087 7.345073 6.678269 4.606692 46 H 5.806800 6.876025 8.452951 6.377240 4.041469 47 H 5.372135 6.964917 8.864997 7.546064 5.158728 48 H 6.702952 8.111821 9.923879 8.087078 5.702593 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997106 4.539372 0.000000 45 H 4.566426 7.202119 6.090173 1.771737 0.000000 46 H 3.494470 6.390172 6.053967 4.766587 4.410884 47 H 4.896047 6.869606 5.980933 4.904257 4.824940 48 H 3.557447 5.127814 4.538181 4.413581 4.739239 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527206002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000033 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3117 1485. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000064 0.000000824 0.000000339 2 9 0.000000236 0.000001169 0.000000656 3 9 -0.000000536 0.000000296 -0.000000152 4 8 -0.000000153 0.000000026 -0.000000354 5 7 0.000000815 -0.000000026 0.000000132 6 7 0.000000983 -0.000000713 0.000000436 7 7 0.000000871 -0.000000619 0.000000190 8 7 -0.000000325 0.000000292 -0.000000011 9 7 -0.000000431 -0.000002085 -0.000001217 10 6 0.000000919 -0.000000946 0.000000136 11 6 0.000001047 0.000000075 0.000000514 12 6 0.000000531 -0.000000018 0.000000348 13 6 0.000000071 0.000000415 0.000000179 14 6 -0.000000211 0.000000676 0.000000273 15 6 -0.000000712 0.000000777 0.000000024 16 6 -0.000000070 0.000000321 -0.000000005 17 6 0.000000074 0.000000439 0.000000072 18 6 -0.000000124 -0.000000306 0.000000073 19 6 -0.000000171 -0.000001861 -0.000000836 20 6 -0.000000186 -0.000000418 -0.000000267 21 6 -0.000000031 -0.000000616 -0.000000449 22 6 -0.000000059 -0.000000988 -0.000000526 23 6 -0.000000406 -0.000001263 -0.000000761 24 6 -0.000000524 -0.000001163 -0.000000938 25 6 -0.000000401 -0.000000727 -0.000000517 26 6 0.000000063 0.000000463 0.000000274 27 6 -0.000000241 0.000000316 -0.000000029 28 6 -0.000000350 0.000000481 0.000000122 29 6 -0.000000148 0.000000885 0.000000324 30 6 0.000000074 0.000001097 0.000000484 31 6 0.000000119 0.000000975 0.000000457 32 1 0.000001107 -0.000001210 0.000000034 33 1 0.000001000 0.000000148 0.000000680 34 1 -0.000000280 -0.000000139 -0.000000062 35 1 -0.000000026 0.000001010 0.000000451 36 1 0.000000101 0.000000371 0.000000224 37 1 0.000000189 -0.000000377 -0.000000099 38 1 0.000000096 -0.000001145 -0.000000474 39 1 -0.000000637 -0.000001414 -0.000000961 40 1 -0.000000572 -0.000000665 -0.000000568 41 1 -0.000000368 0.000000006 -0.000000191 42 1 -0.000000210 0.000001009 0.000000373 43 1 0.000000171 0.000001409 0.000000754 44 1 0.000000714 0.000000475 0.000000578 45 1 0.000000582 0.000000106 0.000000413 46 1 -0.000000883 0.000000559 -0.000000226 47 1 -0.000000879 0.000001059 0.000000023 48 1 -0.000000766 0.000001020 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000069 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 DE= 9.09D-13 DEPred=-2.14D-11 R=-4.24D-02 Trust test=-4.24D-02 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00269 0.00304 0.00401 0.00517 Eigenvalues --- 0.00803 0.00946 0.01218 0.01358 0.01622 Eigenvalues --- 0.01796 0.01906 0.02043 0.02068 0.02082 Eigenvalues --- 0.02128 0.02139 0.02173 0.02181 0.02182 Eigenvalues --- 0.02186 0.02202 0.02209 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02293 0.02405 Eigenvalues --- 0.02485 0.02504 0.03108 0.04609 0.04627 Eigenvalues --- 0.04917 0.05095 0.05417 0.05541 0.05585 Eigenvalues --- 0.05723 0.05976 0.06562 0.06648 0.07084 Eigenvalues --- 0.07464 0.08480 0.08558 0.09779 0.12618 Eigenvalues --- 0.14920 0.15532 0.15796 0.15899 0.15957 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16019 0.16069 0.16145 0.16867 0.18412 Eigenvalues --- 0.18916 0.19426 0.20687 0.22029 0.22138 Eigenvalues --- 0.22581 0.22909 0.23265 0.23370 0.23869 Eigenvalues --- 0.24175 0.24512 0.24707 0.24929 0.24973 Eigenvalues --- 0.25081 0.25238 0.25793 0.25982 0.27146 Eigenvalues --- 0.27720 0.29016 0.29417 0.29609 0.30952 Eigenvalues --- 0.32048 0.33450 0.34423 0.34477 0.34544 Eigenvalues --- 0.34639 0.34737 0.34816 0.34878 0.35327 Eigenvalues --- 0.35414 0.35456 0.35486 0.35492 0.35497 Eigenvalues --- 0.35681 0.35864 0.35970 0.36398 0.36641 Eigenvalues --- 0.39814 0.40059 0.40894 0.41717 0.42324 Eigenvalues --- 0.42883 0.43990 0.45366 0.45697 0.46573 Eigenvalues --- 0.46783 0.46848 0.47304 0.47538 0.47781 Eigenvalues --- 0.48003 0.48075 0.49100 0.51436 0.52178 Eigenvalues --- 0.52542 0.53752 0.54858 0.56425 0.59270 Eigenvalues --- 0.62699 0.67676 1.25851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.88707579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83146732D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55938 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 -0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 -0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 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2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11671 0.00000 0.00000 0.00001 0.00001 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 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0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000038 0.000004 NO Predicted change in Energy=-2.634455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789941 3 9 0 2.392334 9.343758 -0.040611 4 8 0 1.083742 8.428029 4.481594 5 7 0 1.110673 11.215307 5.090256 6 7 0 2.126703 10.941887 5.936911 7 7 0 2.679275 12.653635 4.564461 8 7 0 -0.489480 7.380056 6.492417 9 7 0 3.766419 4.199170 11.971755 10 6 0 3.039803 11.829208 5.581811 11 6 0 1.457590 12.233520 4.281791 12 6 0 -0.109580 10.439129 5.114535 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352612 8.344853 4.380028 15 6 0 -1.370219 7.119797 3.456185 16 6 0 -1.475514 7.895920 5.810562 17 6 0 -2.183668 7.277725 8.054576 18 6 0 -0.864118 7.030263 7.772278 19 6 0 2.981141 4.681217 11.261766 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110648 6.362399 10.063649 22 6 0 0.819976 5.786437 10.912740 23 6 0 2.016238 5.273098 10.389650 24 6 0 2.265776 5.345107 9.011978 25 6 0 1.325315 5.920482 8.171769 26 6 0 0.072418 9.645730 2.731197 27 6 0 1.188944 9.284087 1.975301 28 6 0 1.303908 9.708464 0.660228 29 6 0 0.340402 10.492300 0.044443 30 6 0 -0.778135 10.860162 0.785752 31 6 0 -0.890999 10.436038 2.100112 32 1 0 3.998003 11.886379 6.081025 33 1 0 0.798186 12.634447 3.524744 34 1 0 0.897263 7.979432 5.330462 35 1 0 -2.210774 8.980015 4.144360 36 1 0 -2.733860 7.070152 8.961174 37 1 0 -1.020716 6.775721 10.485748 38 1 0 0.630774 5.739094 11.979698 39 1 0 3.190644 4.948021 8.607393 40 1 0 1.513746 5.969303 7.105194 41 1 0 1.961281 8.671034 2.422530 42 1 0 0.463683 10.805044 -0.986289 43 1 0 -1.564404 11.471546 0.356839 44 1 0 -0.941931 11.087649 4.836922 45 1 0 -0.251061 10.115322 6.147010 46 1 0 -0.490823 6.496986 3.635826 47 1 0 -2.265868 6.520278 3.637769 48 1 0 -1.371843 7.427833 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795968 0.000000 5 N 5.447374 3.883062 5.609915 2.853088 0.000000 6 N 5.940218 5.185090 6.193169 3.086292 1.350519 7 N 7.633301 5.323896 5.678407 4.517558 2.192204 8 N 2.556038 5.270972 7.405500 2.759834 4.385852 9 N 9.349135 12.699273 13.139704 9.010134 10.180088 10 C 7.220186 5.842959 6.181287 4.074882 2.083277 11 C 6.595757 4.016518 5.282767 3.829026 1.345632 12 C 4.088673 3.015230 5.833948 2.422633 1.446395 13 C 4.036796 2.886147 4.882736 1.404176 2.500707 14 C 2.848788 3.008619 5.879157 2.439889 3.848598 15 C 3.715513 3.808439 5.597356 2.963927 5.059468 16 C 1.737145 4.234042 7.161893 2.932420 4.269137 17 C 1.714592 6.346913 9.525772 4.976481 5.928273 18 C 2.543190 6.359244 8.774848 4.071426 5.348610 19 C 8.188743 11.582812 12.240495 7.975554 9.180442 20 C 3.982807 7.642869 9.471025 4.747997 6.061516 21 C 4.699172 8.734745 10.828180 6.070645 7.055280 22 C 6.073735 9.959962 11.623370 6.957530 7.966081 23 C 6.764583 10.225698 11.202770 6.762268 8.013331 24 C 6.297176 9.316255 9.897201 5.605889 7.153559 25 C 4.981850 7.996994 8.961056 4.468058 6.130005 26 C 5.268142 2.374806 3.627136 2.359971 3.017732 27 C 6.424996 3.624295 2.348533 2.650549 3.665881 28 C 7.595488 4.078087 1.344937 4.036189 4.683275 29 C 7.844373 3.617332 2.353043 4.949957 5.155219 30 C 6.932237 2.343675 3.610296 4.800115 4.714073 31 C 5.611855 1.354363 4.068912 3.688246 3.681700 32 H 8.008387 6.917911 6.820375 4.797007 3.125481 33 H 6.775788 3.409978 5.107024 4.323315 2.135986 34 H 4.098261 4.781083 5.739778 0.978055 3.251789 35 H 2.846023 2.293182 6.231765 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851769 37 H 4.423351 8.746757 11.359928 6.573335 7.305072 38 H 6.769947 10.822331 12.672195 7.978541 8.813831 39 H 7.122432 9.754847 9.733846 5.794110 7.481671 40 H 4.926476 7.376942 7.951188 3.621259 5.634093 41 H 6.560885 4.513688 2.589484 2.251415 3.783335 42 H 8.877829 4.504662 2.597954 5.994366 6.124649 43 H 7.374776 2.555545 4.510125 5.769686 5.443063 44 H 4.150111 2.316546 6.160260 3.362021 2.072114 45 H 3.497714 3.846424 6.772703 2.720711 2.044753 46 H 4.208350 4.651580 5.471097 2.631256 5.190637 47 H 3.463418 4.388637 6.572775 3.946067 5.962722 48 H 4.611393 3.467152 4.882061 3.366140 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454172 6.447376 0.000000 9 N 9.196317 11.292823 7.632421 0.000000 10 C 1.321811 1.358183 5.751521 9.978819 0.000000 11 C 2.203509 1.322465 5.677505 11.358566 2.087323 12 C 2.435166 3.603377 3.376508 10.048976 3.474087 13 C 3.297620 4.423128 2.970254 10.011176 4.295849 14 C 4.612387 5.903874 2.477503 10.051144 5.733962 15 C 5.743766 6.946225 3.172087 10.364846 6.793021 16 C 4.719094 6.438236 1.305107 8.894049 5.992592 17 C 6.040686 8.045465 2.306748 7.760498 7.356304 18 C 5.254939 7.380245 1.378678 6.862403 6.562668 19 C 8.263180 10.416548 6.486574 1.163234 9.130120 20 C 5.645803 7.885288 2.462908 5.393072 6.872489 21 C 6.558004 8.809335 3.732671 4.832399 7.739393 22 C 7.283205 9.534990 4.877863 3.510335 8.358320 23 C 7.209317 9.425750 5.089825 2.592202 8.194240 24 C 6.387435 8.565393 4.252134 3.510752 7.376226 25 C 5.554397 7.757655 2.871246 4.833405 6.675357 26 C 4.022029 4.382242 4.426713 11.344539 4.658213 27 C 4.395685 4.503187 5.181388 11.507773 4.786464 28 C 5.481031 5.080226 6.530861 12.820566 5.633193 29 C 6.173668 5.529218 7.207713 13.914088 6.303692 30 C 5.914322 5.426681 6.690328 13.789432 6.206278 31 C 4.907488 4.872126 5.365873 12.571372 5.432712 32 H 2.101094 2.151207 6.372887 9.687492 1.081956 33 H 3.232378 2.149389 6.170397 12.301069 3.147187 34 H 3.264268 5.060681 1.905898 8.162672 4.412984 35 H 5.086835 6.130623 3.322062 10.947668 6.144324 36 H 6.910974 8.933554 3.350827 7.717497 8.209986 37 H 6.924963 9.126962 4.073589 5.635911 8.128600 38 H 8.113084 10.343741 5.835922 3.493380 9.155646 39 H 6.647546 8.716839 4.891955 3.494457 7.518486 40 H 5.144628 7.245279 2.525596 5.647240 6.244039 41 H 4.187483 4.578700 4.923091 10.697840 4.595468 42 H 7.121451 6.255954 8.280707 14.914978 7.129183 43 H 6.711335 6.091817 7.452588 14.704129 6.973305 44 H 3.263087 3.954703 4.085538 10.978412 4.118127 45 H 2.526087 4.187405 2.767279 9.223267 3.753217 46 H 5.648326 6.986860 2.989971 9.638038 6.684667 47 H 6.643145 7.932923 3.470417 10.546628 7.753334 48 H 6.086296 6.954978 4.179105 11.326746 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534457 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481238 17 C 7.214746 4.789588 4.817586 3.915574 4.672455 18 C 6.681894 4.387856 4.269906 3.670713 4.346586 19 C 10.396083 8.971876 8.927518 8.919752 9.263267 20 C 7.401572 5.369086 5.282514 4.933461 5.478185 21 C 8.388046 6.411977 6.528072 6.146230 6.768954 22 C 9.270432 7.492049 7.594607 7.344519 7.885113 23 C 9.277150 7.683346 7.628590 7.543235 7.934187 24 C 8.395121 6.839695 6.597520 6.598952 6.872905 25 C 7.416459 5.641256 5.342361 5.237000 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997858 27 C 3.753827 3.588186 2.534658 3.622759 3.664217 28 C 4.417605 4.729976 3.809727 4.770057 4.655054 29 C 4.715408 5.090299 4.354601 5.125926 5.093131 30 C 4.371140 4.400295 3.851731 4.424435 4.633801 31 C 3.675124 3.114061 2.564709 3.127964 3.614698 32 H 3.132323 4.461039 5.220124 6.638138 7.643814 33 H 1.081053 2.858479 3.602592 4.874224 5.926048 34 H 4.417119 2.666546 1.923657 2.469574 3.064859 35 H 4.905209 2.735922 2.168879 1.093349 2.154189 36 H 8.131743 5.747475 5.876874 4.951728 5.671585 37 H 8.626625 6.565109 6.820521 6.312856 7.046652 38 H 10.105393 8.352779 8.556142 8.275191 8.863441 39 H 8.648283 7.296835 6.938614 7.074621 7.214778 40 H 6.871330 5.155313 4.626812 4.613652 4.791259 41 H 4.049921 3.829036 2.726347 3.862652 3.817548 42 H 5.548068 6.138614 5.438495 6.176474 6.056387 43 H 5.011816 5.081149 4.701150 5.099717 5.346155 44 H 2.716411 1.091080 2.189686 2.810755 4.222999 45 H 3.299287 1.091271 2.177346 2.733167 4.179261 46 H 6.092734 4.227578 2.788827 2.170514 1.092475 47 H 6.849820 4.710394 3.514987 2.171188 1.092970 48 H 5.883208 4.241180 2.831666 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610838 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545535 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235854 6.549788 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579276 8.992588 8.553128 12.906221 9.546101 30 C 5.875524 8.224669 7.967877 12.730216 9.097205 31 C 4.534457 6.863059 6.616154 11.491186 7.769879 32 H 6.779107 7.959123 7.076893 8.932438 7.177206 33 H 5.731345 7.622683 7.225765 11.308434 8.093557 34 H 2.422300 4.171969 3.156873 7.099376 3.771112 35 H 2.119457 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187519 5.883567 4.634031 2.675963 3.408639 40 H 3.784653 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130347 6.268557 9.751454 6.896696 42 H 7.643342 10.059209 9.629357 13.923137 10.616101 43 H 6.521971 8.787877 8.672031 13.626738 9.876211 44 H 3.379323 5.139137 5.008467 9.884912 6.130417 45 H 2.556996 3.927561 3.540469 8.132488 4.485898 46 H 2.766967 4.795897 4.187358 8.573594 5.083720 47 H 2.690369 4.482038 4.395356 9.436026 5.582104 48 H 3.436368 5.706806 5.403095 10.241340 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036083 9.076929 9.030518 7.921767 6.711710 27 C 8.697504 9.604557 9.358083 8.135721 7.051854 28 C 10.080746 10.987742 10.716414 9.471842 8.412639 29 C 10.846382 11.853059 11.707767 10.517478 9.376833 30 C 10.332220 11.439079 11.456817 10.361082 9.131165 31 C 8.978942 10.109829 10.189427 9.146404 7.884625 32 H 7.953405 8.405630 8.138005 7.374234 6.863410 33 H 9.106143 10.073639 10.139036 9.241106 8.182300 34 H 5.102327 5.998085 5.845659 4.729277 3.534901 35 H 6.804441 8.074364 8.403125 7.546242 6.171279 36 H 2.932167 4.252797 5.275734 5.289113 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246780 9.039200 8.661639 7.387512 6.404977 42 H 11.923426 12.918989 12.744601 11.533595 10.414960 43 H 11.065213 12.224270 12.324734 11.274527 10.011889 44 H 7.094906 8.253649 8.566945 7.790845 6.554481 45 H 5.426251 6.526756 6.825524 6.107165 4.917448 46 H 6.440462 7.428092 7.307352 6.150502 4.919907 47 H 6.779516 7.936382 8.091959 7.127339 5.814938 48 H 7.831841 8.934887 8.934868 7.822094 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626017 5.614241 6.433234 7.194569 7.204480 33 H 3.176300 3.711924 4.125843 4.112281 3.624217 34 H 3.195794 3.611691 4.996598 5.879336 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302151 8.312179 9.600518 10.033457 9.220985 37 H 8.340562 9.143425 10.514072 11.166309 10.527651 38 H 10.055265 10.628570 12.014134 12.850199 12.390109 39 H 8.143800 8.172693 9.454047 10.591837 10.577461 40 H 5.892826 6.116298 7.454055 8.466903 8.313157 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746291 3.997792 4.938696 4.996666 4.060857 45 H 3.463082 4.490849 5.717363 6.142741 5.438353 46 H 3.324182 3.653340 4.731684 5.436130 5.219462 47 H 4.007232 4.726327 5.636806 5.956643 5.402032 48 H 2.666372 3.192235 3.926186 4.231809 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469428 0.000000 33 H 3.117038 4.163293 0.000000 34 H 4.434857 5.044023 4.993957 0.000000 35 H 2.835623 7.123660 4.774163 3.473888 0.000000 36 H 7.861266 8.764089 8.543506 5.214778 5.207964 37 H 9.150609 8.408802 9.278398 5.630679 6.818237 38 H 11.044605 9.160878 10.911470 7.021572 8.942622 39 H 9.440490 7.428000 9.520416 5.018697 8.083994 40 H 7.126386 6.498634 7.599724 2.751426 5.630540 41 H 3.369672 5.279324 4.275080 3.172777 4.523959 42 H 3.390752 7.975440 4.879347 6.933500 6.066878 43 H 2.136528 7.992419 4.119441 6.556797 4.579392 44 H 2.813774 5.156423 2.672527 3.645165 2.555724 45 H 4.109716 4.603861 3.784599 2.558794 3.023244 46 H 4.246727 7.427928 6.272345 2.645037 3.063050 47 H 4.425814 8.602362 6.839903 3.872950 2.511967 48 H 3.061891 7.887105 5.750253 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303042 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207376 8.803408 10.084938 7.322888 5.424664 42 H 11.096203 12.249348 13.921516 11.566321 9.484679 43 H 9.735218 11.177709 13.144226 11.542898 9.235258 44 H 6.029987 7.106910 9.060888 8.306001 6.113336 45 H 4.832894 5.529010 7.345016 6.678309 4.606749 46 H 5.806812 6.876039 8.452963 6.377222 4.041443 47 H 5.372153 6.964947 8.865020 7.546037 5.158692 48 H 6.702962 8.111828 9.923885 8.087068 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483074 5.997117 4.539383 0.000000 45 H 4.566418 7.202121 6.090181 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410883 47 H 4.896054 6.869613 5.980937 4.904250 4.824944 48 H 3.557453 5.127823 4.538187 4.413581 4.739243 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524122649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000036 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1341. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2607 2534. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3595 1034. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000095 0.000000719 0.000000498 2 9 0.000000445 0.000001077 0.000000725 3 9 -0.000000461 0.000000253 -0.000000200 4 8 -0.000000054 -0.000000193 -0.000000143 5 7 0.000000551 -0.000000312 0.000000454 6 7 0.000000788 -0.000000518 0.000000079 7 7 0.000001403 -0.000000620 0.000000478 8 7 -0.000000146 -0.000000074 -0.000000281 9 7 -0.000000445 -0.000002086 -0.000001228 10 6 0.000001024 -0.000000708 0.000000072 11 6 0.000000913 -0.000000261 0.000000480 12 6 0.000000581 0.000000221 0.000000282 13 6 -0.000000002 0.000000440 0.000000135 14 6 -0.000000231 0.000000501 0.000000169 15 6 -0.000000695 0.000000960 0.000000036 16 6 -0.000000140 0.000000680 0.000000277 17 6 -0.000000160 0.000000348 0.000000086 18 6 -0.000000123 0.000000160 0.000000055 19 6 -0.000000337 -0.000001713 -0.000001000 20 6 -0.000000160 -0.000000487 -0.000000389 21 6 -0.000000030 -0.000000592 -0.000000245 22 6 -0.000000041 -0.000001094 -0.000000537 23 6 -0.000000268 -0.000001349 -0.000000738 24 6 -0.000000455 -0.000001132 -0.000000725 25 6 -0.000000434 -0.000000736 -0.000000596 26 6 -0.000000128 0.000000562 0.000000176 27 6 -0.000000202 0.000000279 0.000000000 28 6 -0.000000406 0.000000535 0.000000075 29 6 -0.000000110 0.000000874 0.000000286 30 6 0.000000061 0.000001081 0.000000603 31 6 -0.000000029 0.000000943 0.000000513 32 1 0.000001070 -0.000001213 0.000000024 33 1 0.000000924 0.000000236 0.000000536 34 1 -0.000000166 -0.000000228 -0.000000021 35 1 -0.000000054 0.000001020 0.000000399 36 1 0.000000021 0.000000316 0.000000171 37 1 0.000000168 -0.000000442 -0.000000081 38 1 0.000000048 -0.000001161 -0.000000497 39 1 -0.000000635 -0.000001365 -0.000000997 40 1 -0.000000516 -0.000000609 -0.000000600 41 1 -0.000000412 0.000000014 -0.000000206 42 1 -0.000000214 0.000001014 0.000000349 43 1 0.000000174 0.000001409 0.000000742 44 1 0.000000666 0.000000527 0.000000594 45 1 0.000000567 0.000000057 0.000000329 46 1 -0.000000848 0.000000553 -0.000000207 47 1 -0.000000845 0.000001096 0.000000036 48 1 -0.000000751 0.000001015 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000058 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= -1.36D-12 DEPred=-2.63D-11 R= 5.18D-02 Trust test= 5.18D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00258 0.00306 0.00400 0.00537 Eigenvalues --- 0.00800 0.00941 0.01188 0.01382 0.01619 Eigenvalues --- 0.01797 0.01903 0.02041 0.02068 0.02083 Eigenvalues --- 0.02128 0.02138 0.02173 0.02180 0.02183 Eigenvalues --- 0.02186 0.02202 0.02208 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02293 0.02403 Eigenvalues --- 0.02485 0.02505 0.03099 0.04605 0.04627 Eigenvalues --- 0.04877 0.05086 0.05426 0.05540 0.05584 Eigenvalues --- 0.05717 0.05960 0.06565 0.06652 0.07088 Eigenvalues --- 0.07466 0.08503 0.08560 0.09768 0.12620 Eigenvalues --- 0.14940 0.15526 0.15788 0.15884 0.15955 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16019 0.16070 0.16151 0.16877 0.18336 Eigenvalues --- 0.18876 0.19413 0.20621 0.22022 0.22101 Eigenvalues --- 0.22522 0.22911 0.23264 0.23379 0.23878 Eigenvalues --- 0.24189 0.24487 0.24712 0.24925 0.24972 Eigenvalues --- 0.25079 0.25244 0.25796 0.25972 0.27108 Eigenvalues --- 0.27703 0.29090 0.29421 0.29589 0.30985 Eigenvalues --- 0.32066 0.33461 0.34406 0.34479 0.34543 Eigenvalues --- 0.34625 0.34738 0.34814 0.34913 0.35327 Eigenvalues --- 0.35414 0.35457 0.35484 0.35494 0.35498 Eigenvalues --- 0.35680 0.35877 0.35970 0.36392 0.36640 Eigenvalues --- 0.39811 0.40062 0.40853 0.41719 0.42319 Eigenvalues --- 0.42872 0.43951 0.45369 0.45748 0.46581 Eigenvalues --- 0.46772 0.46840 0.47299 0.47548 0.47789 Eigenvalues --- 0.48001 0.48095 0.49098 0.51347 0.52119 Eigenvalues --- 0.52595 0.53746 0.54824 0.56393 0.59259 Eigenvalues --- 0.62772 0.67612 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.88626486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88011215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55938 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 -0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 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 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.527678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979813 6.699718 2 9 0 -1.992312 10.817549 2.789944 3 9 0 2.392319 9.343742 -0.040620 4 8 0 1.083738 8.428033 4.481595 5 7 0 1.110682 11.215303 5.090258 6 7 0 2.126697 10.941884 5.936933 7 7 0 2.679311 12.653601 4.564462 8 7 0 -0.489482 7.380066 6.492420 9 7 0 3.766429 4.199187 11.971752 10 6 0 3.039813 11.829187 5.581832 11 6 0 1.457625 12.233497 4.281780 12 6 0 -0.109579 10.439137 5.114530 13 6 0 -0.053058 9.196332 4.183066 14 6 0 -1.352616 8.344861 4.380031 15 6 0 -1.370228 7.119805 3.456189 16 6 0 -1.475516 7.895929 5.810566 17 6 0 -2.183674 7.277718 8.054574 18 6 0 -0.864121 7.030266 7.772279 19 6 0 2.981149 4.681231 11.261764 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110668 6.362359 10.063644 22 6 0 0.819959 5.786400 10.912734 23 6 0 2.016243 5.273108 10.389649 24 6 0 2.265800 5.345161 9.011983 25 6 0 1.325335 5.920531 8.171774 26 6 0 0.072413 9.645730 2.731194 27 6 0 1.188935 9.284081 1.975296 28 6 0 1.303896 9.708454 0.660222 29 6 0 0.340390 10.492292 0.044438 30 6 0 -0.778143 10.860160 0.785750 31 6 0 -0.891004 10.436039 2.100111 32 1 0 3.998005 11.886355 6.081060 33 1 0 0.798238 12.634420 3.524716 34 1 0 0.897260 7.979438 5.330465 35 1 0 -2.210777 8.980026 4.144364 36 1 0 -2.733868 7.070138 8.961169 37 1 0 -1.020754 6.775643 10.485742 38 1 0 0.630741 5.739023 11.979688 39 1 0 3.190684 4.948111 8.607401 40 1 0 1.513782 5.969385 7.105204 41 1 0 1.961271 8.671026 2.422524 42 1 0 0.463669 10.805033 -0.986296 43 1 0 -1.564411 11.471545 0.356837 44 1 0 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6.346917 9.525772 4.976484 5.928282 18 C 2.543190 6.359245 8.774849 4.071426 5.348609 19 C 8.188744 11.582809 12.240492 7.975550 9.180426 20 C 3.982807 7.642869 9.471025 4.747996 6.061510 21 C 4.699171 8.734759 10.828192 6.070658 7.055304 22 C 6.073735 9.959972 11.623380 6.957539 7.966099 23 C 6.764584 10.225696 11.202768 6.762264 8.013317 24 C 6.297178 9.316239 9.897186 5.605871 7.153516 25 C 4.981851 7.996978 8.961041 4.468037 6.129961 26 C 5.268146 2.374805 3.627136 2.359972 3.017738 27 C 6.424998 3.624294 2.348533 2.650551 3.665888 28 C 7.595488 4.078087 1.344938 4.036191 4.683284 29 C 7.844374 3.617332 2.353043 4.949959 5.155230 30 C 6.932239 2.343676 3.610296 4.800116 4.714083 31 C 5.611859 1.354363 4.068912 3.688247 3.681709 32 H 8.008382 6.917925 6.820416 4.797003 3.125481 33 H 6.775818 3.409996 5.106983 4.323288 2.135986 34 H 4.098262 4.781081 5.739780 0.978055 3.251779 35 H 2.846025 2.293180 6.231763 3.357417 4.113790 36 H 2.448535 7.257894 10.605625 6.040247 6.851781 37 H 4.423351 8.746784 11.359951 6.573360 7.305124 38 H 6.769946 10.822349 12.672213 7.978558 8.813866 39 H 7.122434 9.754822 9.733819 5.794079 7.481604 40 H 4.926479 7.376914 7.951159 3.621217 5.634017 41 H 6.560885 4.513687 2.589485 2.251418 3.783338 42 H 8.877830 4.504662 2.597954 5.994368 6.124660 43 H 7.374779 2.555546 4.510125 5.769687 5.443074 44 H 4.150139 2.316539 6.160254 3.362022 2.072115 45 H 3.497723 3.846413 6.772708 2.720716 2.044752 46 H 4.208342 4.651577 5.471089 2.631256 5.190632 47 H 3.463406 4.388635 6.572768 3.946067 5.962720 48 H 4.611386 3.467149 4.882055 3.366142 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447359 0.000000 9 N 9.196289 11.292780 7.632420 0.000000 10 C 1.321811 1.358183 5.751502 9.978775 0.000000 11 C 2.203508 1.322465 5.677495 11.358537 2.087324 12 C 2.435165 3.603378 3.376511 10.048975 3.474087 13 C 3.297625 4.423123 2.970254 10.011173 4.295850 14 C 4.612384 5.903871 2.477503 10.051143 5.733959 15 C 5.743767 6.946217 3.172089 10.364847 6.793018 16 C 4.719084 6.438230 1.305107 8.894049 5.992582 17 C 6.040680 8.045472 2.306748 7.760500 7.356299 18 C 5.254925 7.380237 1.378678 6.862403 6.562652 19 C 8.263153 10.416508 6.486573 1.163234 9.130079 20 C 5.645785 7.885271 2.462908 5.393072 6.872466 21 C 6.558018 8.809353 3.732675 4.832399 7.739404 22 C 7.283212 9.534999 4.877866 3.510335 8.358322 23 C 7.209293 9.425717 5.089825 2.592202 8.194203 24 C 6.387378 8.565321 4.252130 3.510752 7.376153 25 C 5.554339 7.757589 2.871242 4.833405 6.675286 26 C 4.022046 4.382245 4.426712 11.344536 4.658227 27 C 4.395711 4.503185 5.181387 11.507770 4.786483 28 C 5.481061 5.080232 6.530860 12.820562 5.633220 29 C 6.173696 5.529234 7.207712 13.914084 6.303722 30 C 5.914343 5.426701 6.690327 13.789429 6.206304 31 C 4.907504 4.872141 5.365872 12.571369 5.432731 32 H 2.101094 2.151207 6.372864 9.687437 1.081956 33 H 3.232378 2.149390 6.170391 12.301046 3.147187 34 H 3.264261 5.060658 1.905896 8.162667 4.412968 35 H 5.086833 6.130628 3.322062 10.947667 6.144325 36 H 6.910970 8.933565 3.350828 7.717501 8.209985 37 H 6.925004 9.127016 4.073597 5.635910 8.128643 38 H 8.113109 10.343771 5.835925 3.493380 9.155670 39 H 6.647465 8.716733 4.891949 3.494457 7.518380 40 H 5.144538 7.245176 2.525587 5.647239 6.243934 41 H 4.187508 4.578688 4.923091 10.697836 4.595483 42 H 7.121480 6.255973 8.280706 14.914974 7.129216 43 H 6.711354 6.091842 7.452587 14.704125 6.973332 44 H 3.263085 3.954707 4.085548 10.978418 4.118128 45 H 2.526081 4.187406 2.767282 9.223274 3.753214 46 H 5.648327 6.986844 2.989972 9.638039 6.684660 47 H 6.643143 7.932917 3.470418 10.546630 7.753330 48 H 6.086303 6.954974 4.179107 11.326747 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969539 2.522537 1.504352 2.481238 17 C 7.214761 4.789603 4.817591 3.915574 4.672448 18 C 6.681893 4.387865 4.269909 3.670713 4.346584 19 C 10.396058 8.971876 8.927515 8.919751 9.263267 20 C 7.401564 5.369093 5.282515 4.933461 5.478184 21 C 8.388072 6.412008 6.528087 6.146235 6.768949 22 C 9.270449 7.492074 7.594619 7.344523 7.885109 23 C 9.277129 7.683349 7.628589 7.543234 7.934188 24 C 8.395066 6.839675 6.597505 6.598948 6.872910 25 C 7.416407 5.641233 5.342344 5.236995 5.562468 26 C 3.319588 2.518513 1.525002 2.538037 2.997854 27 C 3.753814 3.588188 2.534659 3.622758 3.664212 28 C 4.417596 4.729976 3.809728 4.770055 4.655049 29 C 4.715408 5.090298 4.354601 5.125924 5.093126 30 C 4.371148 4.400293 3.851730 4.424433 4.633796 31 C 3.675132 3.114059 2.564708 3.127962 3.614694 32 H 3.132323 4.461039 5.220127 6.638135 7.643812 33 H 1.081054 2.858480 3.602579 4.874223 5.926037 34 H 4.417098 2.666546 1.923658 2.469575 3.064861 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131763 5.747493 5.876880 4.951727 5.671577 37 H 8.626683 6.565161 6.820550 6.312866 7.046643 38 H 10.105430 8.352816 8.556161 8.275197 8.863434 39 H 8.648198 7.296797 6.938587 7.074613 7.214787 40 H 6.871242 5.155266 4.626778 4.613642 4.791272 41 H 4.049900 3.829038 2.726348 3.862650 3.817543 42 H 5.548070 6.138614 5.438495 6.176472 6.056382 43 H 5.011831 5.081146 4.701149 5.099715 5.346151 44 H 2.716418 1.091080 2.189687 2.810761 4.223002 45 H 3.299290 1.091271 2.177346 2.733163 4.179259 46 H 6.092718 4.227578 2.788826 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171188 1.092970 48 H 5.883201 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028464 2.502827 3.717663 1.403255 22 C 5.979250 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764684 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762627 27 C 4.871916 7.235856 6.549789 10.518401 7.364814 28 C 6.126698 8.529248 7.902806 11.852378 8.744547 29 C 6.579274 8.992590 8.553128 12.906218 9.546101 30 C 5.875523 8.224671 7.967877 12.730213 9.097205 31 C 4.534456 6.863062 6.616155 11.491183 7.769879 32 H 6.779094 7.959111 7.076870 8.932385 7.177174 33 H 5.731349 7.622707 7.225771 11.308414 8.093555 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333222 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741357 2.729880 4.583013 2.163436 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187515 5.883571 4.634031 2.675963 3.408639 40 H 3.784648 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130348 6.268557 9.751450 6.896696 42 H 7.643341 10.059210 9.629358 13.923133 10.616101 43 H 6.521970 8.787879 8.672032 13.626735 9.876212 44 H 3.379335 5.139164 5.008485 9.884919 6.130431 45 H 2.556995 3.927575 3.540480 8.132495 4.485909 46 H 2.766967 4.795889 4.187355 8.573595 5.083719 47 H 2.690368 4.482027 4.395352 9.436028 5.582101 48 H 3.436368 5.706801 5.403094 10.241341 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036097 9.076940 9.030516 7.921752 6.711693 27 C 8.697517 9.604568 9.358081 8.135705 7.051838 28 C 10.080759 10.987753 10.716412 9.471827 8.412624 29 C 10.846395 11.853070 11.707765 10.517463 9.376818 30 C 10.332234 11.439090 11.456815 10.361067 9.131150 31 C 8.978956 10.109840 10.189425 9.146389 7.884609 32 H 7.953408 8.405624 8.137958 7.374149 6.863331 33 H 9.106175 10.073662 10.139021 9.241057 8.182254 34 H 5.102338 5.998093 5.845656 4.729260 3.534882 35 H 6.804447 8.074369 8.403125 7.546237 6.171274 36 H 2.932162 4.252795 5.275739 5.289121 4.292070 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246793 9.039210 8.661637 7.387495 6.404960 42 H 11.923439 12.918999 12.744599 11.533580 10.414945 43 H 11.065226 12.224281 12.324732 11.274513 10.011874 44 H 7.094944 8.253682 8.566955 7.790832 6.554467 45 H 5.426287 6.526787 6.825532 6.107151 4.917430 46 H 6.440455 7.428086 7.307353 6.150510 4.919916 47 H 6.779502 7.936372 8.091959 7.127350 5.814951 48 H 7.831838 8.934884 8.934868 7.822098 6.539887 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626035 5.614268 6.433270 7.194607 7.204511 33 H 3.176281 3.711889 4.125808 4.112258 3.624211 34 H 3.195795 3.611693 4.996600 5.879338 5.635598 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302156 8.312181 9.600520 10.033459 9.220988 37 H 8.340589 9.143450 10.514096 11.166334 10.527677 38 H 10.055284 10.628588 12.014152 12.850217 12.390127 39 H 8.143773 8.172665 9.454020 10.591811 10.577435 40 H 5.892794 6.116265 7.454025 8.466874 8.313128 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746286 3.997787 4.938689 4.996657 4.060847 45 H 3.463082 4.490853 5.717365 6.142740 5.438348 46 H 3.324178 3.653334 4.731677 5.436123 5.219457 47 H 4.007229 4.726322 5.636800 5.956637 5.402027 48 H 2.666368 3.192229 3.926179 4.231802 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044008 4.993935 0.000000 35 H 2.835622 7.123659 4.774173 3.473888 0.000000 36 H 7.861270 8.764079 8.543537 5.214780 5.207965 37 H 9.150636 8.408837 9.278463 5.630700 6.818249 38 H 11.044624 9.160894 10.911513 7.021586 8.942629 39 H 9.440464 7.427880 9.520338 5.018671 8.083985 40 H 7.126356 6.498521 7.599644 2.751384 5.630530 41 H 3.369672 5.279347 4.275039 3.172780 4.523958 42 H 3.390752 7.975482 4.879326 6.933502 6.066876 43 H 2.136528 7.992451 4.119447 6.556798 4.579391 44 H 2.813766 5.156423 2.672538 3.645168 2.555730 45 H 4.109711 4.603857 3.784605 2.558799 3.023235 46 H 4.246723 7.427923 6.272325 2.645039 3.063049 47 H 4.425811 8.602357 6.839898 3.872951 2.511968 48 H 3.061887 7.887111 5.750239 3.740997 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312100 0.000000 38 H 4.712103 2.456398 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764325 4.301390 4.959176 2.472164 0.000000 41 H 8.207378 8.803433 10.084956 7.322858 5.424629 42 H 11.096204 12.249373 13.921534 11.566295 9.484651 43 H 9.735222 11.177735 13.144244 11.542873 9.235231 44 H 6.030017 7.106971 9.060933 8.305971 6.113299 45 H 4.832911 5.529067 7.345059 6.678280 4.606707 46 H 5.806803 6.876028 8.452954 6.377235 4.041461 47 H 5.372139 6.964925 8.865003 7.546057 5.158718 48 H 6.702955 8.111823 9.923880 8.087074 5.702589 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997107 4.539373 0.000000 45 H 4.566425 7.202119 6.090174 1.771737 0.000000 46 H 3.494473 6.390174 6.053968 4.766586 4.410884 47 H 4.896049 6.869607 5.980933 4.904255 4.824941 48 H 3.557449 5.127816 4.538182 4.413581 4.739239 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1526888533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000027 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3123 743. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000077 0.000000838 0.000000336 2 9 0.000000235 0.000001176 0.000000652 3 9 -0.000000541 0.000000291 -0.000000147 4 8 -0.000000189 0.000000053 -0.000000310 5 7 0.000000966 -0.000000002 0.000000187 6 7 0.000000830 -0.000000698 0.000000296 7 7 0.000000892 -0.000000517 0.000000121 8 7 -0.000000276 0.000000264 0.000000062 9 7 -0.000000394 -0.000002105 -0.000001185 10 6 0.000000937 -0.000001023 0.000000249 11 6 0.000000916 -0.000000054 0.000000508 12 6 0.000000576 0.000000089 0.000000381 13 6 0.000000072 0.000000391 0.000000178 14 6 -0.000000211 0.000000693 0.000000232 15 6 -0.000000711 0.000000780 0.000000018 16 6 -0.000000127 0.000000306 0.000000051 17 6 0.000000103 0.000000412 0.000000107 18 6 -0.000000128 -0.000000246 -0.000000074 19 6 -0.000000295 -0.000001792 -0.000000944 20 6 -0.000000196 -0.000000419 -0.000000288 21 6 0.000000001 -0.000000627 -0.000000373 22 6 -0.000000040 -0.000001004 -0.000000524 23 6 -0.000000373 -0.000001271 -0.000000777 24 6 -0.000000512 -0.000001171 -0.000000868 25 6 -0.000000375 -0.000000752 -0.000000515 26 6 0.000000070 0.000000466 0.000000284 27 6 -0.000000280 0.000000323 0.000000014 28 6 -0.000000312 0.000000474 0.000000087 29 6 -0.000000164 0.000000886 0.000000328 30 6 0.000000051 0.000001106 0.000000509 31 6 0.000000158 0.000000947 0.000000450 32 1 0.000001156 -0.000001199 0.000000055 33 1 0.000001026 0.000000145 0.000000682 34 1 -0.000000246 -0.000000145 -0.000000112 35 1 -0.000000041 0.000000984 0.000000458 36 1 0.000000078 0.000000373 0.000000220 37 1 0.000000175 -0.000000386 -0.000000097 38 1 0.000000086 -0.000001150 -0.000000493 39 1 -0.000000647 -0.000001397 -0.000000967 40 1 -0.000000562 -0.000000653 -0.000000567 41 1 -0.000000365 -0.000000002 -0.000000192 42 1 -0.000000210 0.000001011 0.000000365 43 1 0.000000176 0.000001408 0.000000749 44 1 0.000000710 0.000000460 0.000000600 45 1 0.000000581 0.000000100 0.000000369 46 1 -0.000000882 0.000000556 -0.000000224 47 1 -0.000000877 0.000001063 0.000000027 48 1 -0.000000765 0.000001019 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000056 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= -2.55D-11 DEPred=-1.53D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00268 0.00304 0.00401 0.00512 Eigenvalues --- 0.00802 0.00946 0.01215 0.01365 0.01621 Eigenvalues --- 0.01796 0.01908 0.02042 0.02068 0.02082 Eigenvalues --- 0.02128 0.02139 0.02173 0.02181 0.02182 Eigenvalues --- 0.02185 0.02202 0.02209 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02293 0.02403 Eigenvalues --- 0.02485 0.02504 0.03110 0.04611 0.04627 Eigenvalues --- 0.04917 0.05097 0.05420 0.05541 0.05584 Eigenvalues --- 0.05729 0.05980 0.06561 0.06657 0.07084 Eigenvalues --- 0.07465 0.08488 0.08561 0.09783 0.12613 Eigenvalues --- 0.14923 0.15529 0.15795 0.15897 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16072 0.16150 0.16865 0.18418 Eigenvalues --- 0.18900 0.19399 0.20668 0.22028 0.22133 Eigenvalues --- 0.22566 0.22912 0.23250 0.23369 0.23867 Eigenvalues --- 0.24167 0.24534 0.24714 0.24923 0.24971 Eigenvalues --- 0.25080 0.25221 0.25792 0.25980 0.27137 Eigenvalues --- 0.27676 0.29047 0.29422 0.29619 0.30978 Eigenvalues --- 0.32063 0.33456 0.34429 0.34481 0.34542 Eigenvalues --- 0.34640 0.34739 0.34815 0.34916 0.35327 Eigenvalues --- 0.35414 0.35457 0.35483 0.35494 0.35496 Eigenvalues --- 0.35681 0.35869 0.35970 0.36397 0.36645 Eigenvalues --- 0.39811 0.40081 0.40889 0.41722 0.42324 Eigenvalues --- 0.42884 0.43991 0.45367 0.45709 0.46574 Eigenvalues --- 0.46793 0.46854 0.47315 0.47550 0.47787 Eigenvalues --- 0.48004 0.48112 0.49122 0.51418 0.52143 Eigenvalues --- 0.52490 0.53725 0.54779 0.56325 0.59281 Eigenvalues --- 0.62735 0.67649 1.25846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.66633996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83839052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55938 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 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-0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.433866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699718 2 9 0 -1.992311 10.817543 2.789941 3 9 0 2.392334 9.343757 -0.040610 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110673 11.215307 5.090257 6 7 0 2.126703 10.941887 5.936912 7 7 0 2.679276 12.653633 4.564461 8 7 0 -0.489480 7.380056 6.492417 9 7 0 3.766420 4.199171 11.971754 10 6 0 3.039803 11.829206 5.581813 11 6 0 1.457591 12.233519 4.281790 12 6 0 -0.109580 10.439129 5.114535 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352613 8.344853 4.380028 15 6 0 -1.370220 7.119797 3.456186 16 6 0 -1.475514 7.895920 5.810562 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030264 7.772278 19 6 0 2.981142 4.681218 11.261766 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110649 6.362398 10.063649 22 6 0 0.819976 5.786435 10.912739 23 6 0 2.016238 5.273099 10.389650 24 6 0 2.265777 5.345110 9.011978 25 6 0 1.325315 5.920484 8.171769 26 6 0 0.072418 9.645730 2.731197 27 6 0 1.188944 9.284086 1.975301 28 6 0 1.303908 9.708463 0.660229 29 6 0 0.340401 10.492300 0.044443 30 6 0 -0.778135 10.860162 0.785752 31 6 0 -0.890999 10.436038 2.100111 32 1 0 3.998003 11.886377 6.081027 33 1 0 0.798188 12.634446 3.524743 34 1 0 0.897262 7.979432 5.330462 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733860 7.070152 8.961174 37 1 0 -1.020717 6.775718 10.485748 38 1 0 0.630773 5.739091 11.979698 39 1 0 3.190645 4.948024 8.607392 40 1 0 1.513747 5.969306 7.105194 41 1 0 1.961280 8.671034 2.422531 42 1 0 0.463683 10.805044 -0.986290 43 1 0 -1.564404 11.471545 0.356838 44 1 0 -0.941931 11.087650 4.836922 45 1 0 -0.251062 10.115323 6.147010 46 1 0 -0.490823 6.496986 3.635827 47 1 0 -2.265868 6.520278 3.637769 48 1 0 -1.371843 7.427834 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795968 0.000000 5 N 5.447374 3.883063 5.609915 2.853088 0.000000 6 N 5.940217 5.185090 6.193170 3.086292 1.350519 7 N 7.633301 5.323897 5.678406 4.517557 2.192204 8 N 2.556038 5.270972 7.405500 2.759834 4.385851 9 N 9.349135 12.699272 13.139702 9.010133 10.180086 10 C 7.220186 5.842960 6.181287 4.074882 2.083277 11 C 6.595757 4.016519 5.282766 3.829025 1.345632 12 C 4.088674 3.015229 5.833947 2.422634 1.446395 13 C 4.036796 2.886147 4.882736 1.404176 2.500707 14 C 2.848788 3.008618 5.879157 2.439889 3.848598 15 C 3.715513 3.808438 5.597356 2.963927 5.059468 16 C 1.737146 4.234042 7.161893 2.932420 4.269137 17 C 1.714592 6.346913 9.525772 4.976481 5.928273 18 C 2.543190 6.359244 8.774848 4.071425 5.348610 19 C 8.188743 11.582812 12.240493 7.975553 9.180441 20 C 3.982807 7.642869 9.471025 4.747997 6.061515 21 C 4.699172 8.734746 10.828180 6.070645 7.055280 22 C 6.073735 9.959962 11.623370 6.957530 7.966082 23 C 6.764583 10.225698 11.202769 6.762267 8.013330 24 C 6.297176 9.316254 9.897199 5.605888 7.153557 25 C 4.981850 7.996993 8.961055 4.468056 6.130003 26 C 5.268143 2.374806 3.627136 2.359971 3.017732 27 C 6.424996 3.624295 2.348533 2.650549 3.665881 28 C 7.595488 4.078087 1.344938 4.036189 4.683275 29 C 7.844373 3.617332 2.353043 4.949957 5.155220 30 C 6.932237 2.343675 3.610296 4.800115 4.714073 31 C 5.611855 1.354363 4.068912 3.688246 3.681701 32 H 8.008387 6.917912 6.820376 4.797006 3.125481 33 H 6.775790 3.409979 5.107022 4.323314 2.135986 34 H 4.098261 4.781083 5.739777 0.978055 3.251788 35 H 2.846023 2.293182 6.231765 3.357417 4.113789 36 H 2.448537 7.257889 10.605624 6.040244 6.851769 37 H 4.423351 8.746759 11.359928 6.573336 7.305074 38 H 6.769947 10.822332 12.672195 7.978542 8.813832 39 H 7.122432 9.754846 9.733844 5.794108 7.481668 40 H 4.926476 7.376941 7.951186 3.621257 5.634090 41 H 6.560884 4.513688 2.589484 2.251415 3.783334 42 H 8.877829 4.504662 2.597954 5.994366 6.124649 43 H 7.374776 2.555545 4.510125 5.769686 5.443064 44 H 4.150113 2.316546 6.160260 3.362021 2.072114 45 H 3.497714 3.846423 6.772703 2.720711 2.044753 46 H 4.208350 4.651580 5.471096 2.631256 5.190636 47 H 3.463418 4.388637 6.572774 3.946067 5.962722 48 H 4.611393 3.467151 4.882061 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454171 6.447375 0.000000 9 N 9.196315 11.292820 7.632421 0.000000 10 C 1.321811 1.358183 5.751520 9.978816 0.000000 11 C 2.203509 1.322465 5.677504 11.358564 2.087324 12 C 2.435166 3.603377 3.376509 10.048975 3.474087 13 C 3.297620 4.423128 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364846 6.793020 16 C 4.719093 6.438236 1.305107 8.894049 5.992592 17 C 6.040685 8.045465 2.306748 7.760498 7.356303 18 C 5.254938 7.380245 1.378678 6.862403 6.562666 19 C 8.263178 10.416545 6.486573 1.163234 9.130118 20 C 5.645802 7.885287 2.462908 5.393072 6.872488 21 C 6.558004 8.809335 3.732671 4.832399 7.739393 22 C 7.283205 9.534990 4.877863 3.510335 8.358319 23 C 7.209316 9.425748 5.089825 2.592202 8.194238 24 C 6.387432 8.565390 4.252133 3.510752 7.376223 25 C 5.554394 7.757652 2.871246 4.833405 6.675353 26 C 4.022029 4.382242 4.426713 11.344539 4.658214 27 C 4.395686 4.503186 5.181387 11.507772 4.786464 28 C 5.481032 5.080226 6.530861 12.820564 5.633194 29 C 6.173669 5.529219 7.207713 13.914087 6.303693 30 C 5.914323 5.426682 6.690328 13.789432 6.206279 31 C 4.907489 4.872126 5.365873 12.571372 5.432713 32 H 2.101094 2.151207 6.372886 9.687489 1.081956 33 H 3.232378 2.149389 6.170397 12.301068 3.147187 34 H 3.264268 5.060680 1.905897 8.162671 4.412983 35 H 5.086835 6.130623 3.322062 10.947667 6.144324 36 H 6.910974 8.933554 3.350827 7.717497 8.209986 37 H 6.924964 9.126964 4.073590 5.635911 8.128601 38 H 8.113085 10.343741 5.835922 3.493380 9.155647 39 H 6.647543 8.716834 4.891955 3.494457 7.518481 40 H 5.144624 7.245275 2.525595 5.647240 6.244035 41 H 4.187483 4.578699 4.923091 10.697839 4.595468 42 H 7.121452 6.255955 8.280707 14.914976 7.129184 43 H 6.711336 6.091818 7.452588 14.704128 6.973306 44 H 3.263087 3.954703 4.085539 10.978413 4.118127 45 H 2.526087 4.187405 2.767279 9.223267 3.753217 46 H 5.648325 6.986858 2.989970 9.638037 6.684666 47 H 6.643144 7.932922 3.470416 10.546627 7.753333 48 H 6.086296 6.954978 4.179105 11.326746 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534457 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214747 4.789588 4.817586 3.915574 4.672455 18 C 6.681893 4.387857 4.269906 3.670713 4.346586 19 C 10.396081 8.971876 8.927517 8.919752 9.263266 20 C 7.401571 5.369086 5.282514 4.933461 5.478185 21 C 8.388046 6.411978 6.528072 6.146230 6.768954 22 C 9.270433 7.492050 7.594607 7.344519 7.885113 23 C 9.277148 7.683346 7.628590 7.543235 7.934187 24 C 8.395119 6.839694 6.597519 6.598952 6.872905 25 C 7.416457 5.641255 5.342360 5.236999 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588186 2.534658 3.622759 3.664217 28 C 4.417605 4.729976 3.809727 4.770057 4.655054 29 C 4.715408 5.090299 4.354601 5.125926 5.093131 30 C 4.371140 4.400295 3.851731 4.424435 4.633801 31 C 3.675124 3.114061 2.564708 3.127964 3.614698 32 H 3.132323 4.461039 5.220124 6.638138 7.643814 33 H 1.081053 2.858479 3.602591 4.874224 5.926048 34 H 4.417118 2.666546 1.923658 2.469574 3.064859 35 H 4.905209 2.735922 2.168879 1.093349 2.154189 36 H 8.131743 5.747476 5.876874 4.951728 5.671585 37 H 8.626627 6.565111 6.820522 6.312857 7.046651 38 H 10.105394 8.352780 8.556142 8.275191 8.863441 39 H 8.648279 7.296833 6.938612 7.074620 7.214778 40 H 6.871326 5.155311 4.626810 4.613651 4.791259 41 H 4.049919 3.829036 2.726347 3.862651 3.817547 42 H 5.548068 6.138614 5.438495 6.176474 6.056387 43 H 5.011817 5.081149 4.701150 5.099717 5.346155 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733167 4.179261 46 H 6.092733 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514987 2.171188 1.092970 48 H 5.883208 4.241180 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452338 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545535 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755889 10.289687 6.762626 27 C 4.871917 7.235854 6.549788 10.518403 7.364813 28 C 6.126699 8.529247 7.902806 11.852380 8.744546 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875524 8.224669 7.967877 12.730215 9.097205 31 C 4.534457 6.863059 6.616154 11.491185 7.769879 32 H 6.779106 7.959122 7.076891 8.932435 7.177204 33 H 5.731345 7.622684 7.225765 11.308433 8.093557 34 H 2.422300 4.171969 3.156873 7.099376 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741362 2.729879 4.583013 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187519 5.883567 4.634031 2.675963 3.408639 40 H 3.784653 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130347 6.268556 9.751452 6.896695 42 H 7.643342 10.059209 9.629357 13.923136 10.616100 43 H 6.521971 8.787877 8.672031 13.626738 9.876211 44 H 3.379324 5.139138 5.008468 9.884912 6.130417 45 H 2.556996 3.927561 3.540469 8.132488 4.485898 46 H 2.766967 4.795897 4.187357 8.573594 5.083720 47 H 2.690369 4.482038 4.395356 9.436026 5.582103 48 H 3.436368 5.706806 5.403095 10.241339 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036083 9.076929 9.030518 7.921766 6.711709 27 C 8.697504 9.604557 9.358082 8.135720 7.051853 28 C 10.080746 10.987742 10.716413 9.471841 8.412638 29 C 10.846382 11.853059 11.707766 10.517477 9.376832 30 C 10.332221 11.439079 11.456817 10.361081 9.131164 31 C 8.978943 10.109829 10.189427 9.146403 7.884624 32 H 7.953405 8.405629 8.138002 7.374230 6.863406 33 H 9.106144 10.073640 10.139035 9.241103 8.182298 34 H 5.102327 5.998085 5.845659 4.729275 3.534900 35 H 6.804441 8.074364 8.403125 7.546241 6.171279 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246779 9.039199 8.661638 7.387510 6.404975 42 H 11.923426 12.918988 12.744600 11.533593 10.414959 43 H 11.065214 12.224270 12.324733 11.274526 10.011888 44 H 7.094907 8.253651 8.566946 7.790844 6.554480 45 H 5.426253 6.526758 6.825524 6.107164 4.917447 46 H 6.440461 7.428091 7.307352 6.150502 4.919907 47 H 6.779515 7.936382 8.091958 7.127339 5.814938 48 H 7.831841 8.934887 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626018 5.614242 6.433235 7.194570 7.204481 33 H 3.176300 3.711922 4.125842 4.112280 3.624217 34 H 3.195794 3.611691 4.996598 5.879336 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302151 8.312179 9.600518 10.033457 9.220985 37 H 8.340563 9.143425 10.514072 11.166310 10.527652 38 H 10.055265 10.628570 12.014134 12.850199 12.390109 39 H 8.143799 8.172691 9.454045 10.591835 10.577459 40 H 5.892824 6.116296 7.454053 8.466901 8.313155 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746291 3.997792 4.938696 4.996666 4.060857 45 H 3.463082 4.490849 5.717363 6.142741 5.438353 46 H 3.324182 3.653340 4.731684 5.436129 5.219461 47 H 4.007232 4.726327 5.636806 5.956642 5.402032 48 H 2.666371 3.192234 3.926185 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469429 0.000000 33 H 3.117038 4.163293 0.000000 34 H 4.434857 5.044022 4.993956 0.000000 35 H 2.835623 7.123660 4.774164 3.473888 0.000000 36 H 7.861266 8.764088 8.543507 5.214778 5.207964 37 H 9.150610 8.408803 9.278400 5.630679 6.818238 38 H 11.044606 9.160878 10.911471 7.021572 8.942622 39 H 9.440488 7.427994 9.520413 5.018696 8.083993 40 H 7.126384 6.498629 7.599720 2.751424 5.630539 41 H 3.369672 5.279324 4.275078 3.172777 4.523959 42 H 3.390752 7.975441 4.879346 6.933500 6.066878 43 H 2.136528 7.992421 4.119442 6.556797 4.579393 44 H 2.813774 5.156423 2.672528 3.645166 2.555725 45 H 4.109716 4.603861 3.784599 2.558794 3.023244 46 H 4.246727 7.427927 6.272344 2.645036 3.063049 47 H 4.425814 8.602361 6.839903 3.872950 2.511967 48 H 3.061891 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803409 10.084938 7.322885 5.424662 42 H 11.096203 12.249349 13.921516 11.566319 9.484677 43 H 9.735219 11.177710 13.144226 11.542896 9.235256 44 H 6.029988 7.106913 9.060890 8.306000 6.113334 45 H 4.832895 5.529013 7.345017 6.678308 4.606748 46 H 5.806811 6.876039 8.452962 6.377222 4.041443 47 H 5.372152 6.964946 8.865019 7.546037 5.158692 48 H 6.702962 8.111827 9.923885 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483074 5.997116 4.539383 0.000000 45 H 4.566418 7.202120 6.090180 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410883 47 H 4.896054 6.869613 5.980937 4.904250 4.824944 48 H 3.557453 5.127822 4.538187 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524748235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000025 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2275 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2614 2523. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000084 0.000000734 0.000000463 2 9 0.000000437 0.000001085 0.000000722 3 9 -0.000000467 0.000000257 -0.000000194 4 8 -0.000000085 -0.000000189 -0.000000087 5 7 0.000000579 -0.000000317 0.000000466 6 7 0.000000776 -0.000000506 0.000000044 7 7 0.000001402 -0.000000582 0.000000467 8 7 -0.000000182 -0.000000065 -0.000000241 9 7 -0.000000437 -0.000002089 -0.000001220 10 6 0.000001028 -0.000000740 0.000000104 11 6 0.000000913 -0.000000275 0.000000481 12 6 0.000000574 0.000000216 0.000000308 13 6 0.000000007 0.000000408 0.000000139 14 6 -0.000000225 0.000000555 0.000000182 15 6 -0.000000698 0.000000932 0.000000023 16 6 -0.000000122 0.000000672 0.000000239 17 6 -0.000000134 0.000000327 0.000000112 18 6 -0.000000109 0.000000145 0.000000035 19 6 -0.000000326 -0.000001727 -0.000000989 20 6 -0.000000165 -0.000000486 -0.000000360 21 6 -0.000000032 -0.000000597 -0.000000271 22 6 -0.000000059 -0.000001077 -0.000000522 23 6 -0.000000266 -0.000001347 -0.000000738 24 6 -0.000000450 -0.000001142 -0.000000752 25 6 -0.000000446 -0.000000727 -0.000000593 26 6 -0.000000121 0.000000558 0.000000157 27 6 -0.000000212 0.000000288 -0.000000008 28 6 -0.000000389 0.000000522 0.000000084 29 6 -0.000000120 0.000000877 0.000000284 30 6 0.000000054 0.000001087 0.000000591 31 6 -0.000000016 0.000000937 0.000000522 32 1 0.000001061 -0.000001208 0.000000012 33 1 0.000000930 0.000000232 0.000000539 34 1 -0.000000166 -0.000000196 -0.000000073 35 1 -0.000000046 0.000001018 0.000000402 36 1 0.000000028 0.000000323 0.000000173 37 1 0.000000172 -0.000000437 -0.000000086 38 1 0.000000054 -0.000001162 -0.000000493 39 1 -0.000000632 -0.000001366 -0.000000993 40 1 -0.000000522 -0.000000611 -0.000000595 41 1 -0.000000409 0.000000018 -0.000000211 42 1 -0.000000213 0.000001016 0.000000348 43 1 0.000000175 0.000001411 0.000000742 44 1 0.000000666 0.000000519 0.000000590 45 1 0.000000564 0.000000055 0.000000331 46 1 -0.000000853 0.000000550 -0.000000209 47 1 -0.000000848 0.000001094 0.000000036 48 1 -0.000000753 0.000001012 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000051 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 DE= -2.96D-11 DEPred=-1.43D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00258 0.00306 0.00400 0.00529 Eigenvalues --- 0.00800 0.00941 0.01190 0.01384 0.01620 Eigenvalues --- 0.01797 0.01905 0.02040 0.02068 0.02083 Eigenvalues --- 0.02128 0.02139 0.02173 0.02180 0.02184 Eigenvalues --- 0.02185 0.02202 0.02209 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02402 Eigenvalues --- 0.02485 0.02506 0.03102 0.04609 0.04627 Eigenvalues --- 0.04882 0.05088 0.05426 0.05541 0.05583 Eigenvalues --- 0.05720 0.05965 0.06570 0.06661 0.07087 Eigenvalues --- 0.07465 0.08509 0.08563 0.09773 0.12615 Eigenvalues --- 0.14939 0.15525 0.15790 0.15885 0.15955 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16073 0.16155 0.16874 0.18349 Eigenvalues --- 0.18877 0.19389 0.20623 0.22023 0.22107 Eigenvalues --- 0.22515 0.22912 0.23241 0.23378 0.23877 Eigenvalues --- 0.24178 0.24509 0.24717 0.24920 0.24969 Eigenvalues --- 0.25080 0.25226 0.25795 0.25975 0.27088 Eigenvalues --- 0.27663 0.29102 0.29425 0.29599 0.31008 Eigenvalues --- 0.32089 0.33465 0.34411 0.34482 0.34541 Eigenvalues --- 0.34623 0.34737 0.34813 0.34950 0.35327 Eigenvalues --- 0.35414 0.35458 0.35481 0.35494 0.35499 Eigenvalues --- 0.35680 0.35883 0.35970 0.36392 0.36645 Eigenvalues --- 0.39809 0.40085 0.40866 0.41724 0.42320 Eigenvalues --- 0.42875 0.43957 0.45370 0.45744 0.46578 Eigenvalues --- 0.46775 0.46839 0.47319 0.47556 0.47791 Eigenvalues --- 0.48001 0.48139 0.49114 0.51336 0.52093 Eigenvalues --- 0.52531 0.53715 0.54736 0.56295 0.59261 Eigenvalues --- 0.62790 0.67590 1.25835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.77601863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88082447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55938 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 -0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 -0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 -0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00001 -0.00001 3.11671 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 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-0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.170718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979813 6.699717 2 9 0 -1.992312 10.817548 2.789944 3 9 0 2.392320 9.343744 -0.040620 4 8 0 1.083738 8.428032 4.481594 5 7 0 1.110682 11.215302 5.090259 6 7 0 2.126697 10.941883 5.936932 7 7 0 2.679309 12.653603 4.564464 8 7 0 -0.489481 7.380065 6.492420 9 7 0 3.766429 4.199188 11.971753 10 6 0 3.039812 11.829187 5.581832 11 6 0 1.457623 12.233498 4.281782 12 6 0 -0.109579 10.439136 5.114531 13 6 0 -0.053058 9.196332 4.183065 14 6 0 -1.352616 8.344860 4.380031 15 6 0 -1.370227 7.119804 3.456189 16 6 0 -1.475516 7.895927 5.810565 17 6 0 -2.183674 7.277718 8.054574 18 6 0 -0.864121 7.030266 7.772279 19 6 0 2.981149 4.681231 11.261765 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110666 6.362364 10.063644 22 6 0 0.819961 5.786404 10.912734 23 6 0 2.016243 5.273108 10.389649 24 6 0 2.265798 5.345156 9.011982 25 6 0 1.325333 5.920527 8.171773 26 6 0 0.072413 9.645730 2.731194 27 6 0 1.188936 9.284082 1.975296 28 6 0 1.303897 9.708455 0.660222 29 6 0 0.340391 10.492294 0.044438 30 6 0 -0.778142 10.860161 0.785750 31 6 0 -0.891004 10.436039 2.100111 32 1 0 3.998005 11.886355 6.081059 33 1 0 0.798235 12.634421 3.524719 34 1 0 0.897260 7.979438 5.330464 35 1 0 -2.210777 8.980025 4.144364 36 1 0 -2.733867 7.070139 8.961169 37 1 0 -1.020750 6.775652 10.485742 38 1 0 0.630744 5.739031 11.979689 39 1 0 3.190681 4.948103 8.607400 40 1 0 1.513778 5.969377 7.105203 41 1 0 1.961272 8.671027 2.422524 42 1 0 0.463669 10.805035 -0.986295 43 1 0 -1.564411 11.471545 0.356838 44 1 0 -0.941922 11.087663 4.836911 45 1 0 -0.251070 10.115333 6.147006 46 1 0 -0.490831 6.496992 3.635828 47 1 0 -2.265876 6.520286 3.637774 48 1 0 -1.371852 7.427840 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928099 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246593 4.795971 0.000000 5 N 5.447383 3.883069 5.609924 2.853081 0.000000 6 N 5.940214 5.185096 6.193200 3.086295 1.350519 7 N 7.633312 5.323913 5.678408 4.517539 2.192204 8 N 2.556038 5.270970 7.405500 2.759832 4.385844 9 N 9.349135 12.699268 13.139701 9.010129 10.180070 10 C 7.220187 5.842972 6.181314 4.074875 2.083277 11 C 6.595774 4.016534 5.282754 3.829005 1.345632 12 C 4.088686 3.015225 5.833949 2.422634 1.446395 13 C 4.036801 2.886145 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879155 2.439889 3.848597 15 C 3.715506 3.808436 5.597351 2.963927 5.059466 16 C 1.737145 4.234041 7.161892 2.932419 4.269134 17 C 1.714591 6.346917 9.525773 4.976483 5.928280 18 C 2.543190 6.359244 8.774849 4.071426 5.348608 19 C 8.188744 11.582808 12.240492 7.975550 9.180426 20 C 3.982807 7.642868 9.471025 4.747996 6.061509 21 C 4.699171 8.734757 10.828191 6.070656 7.055300 22 C 6.073735 9.959971 11.623379 6.957538 7.966095 23 C 6.764583 10.225695 11.202769 6.762264 8.013317 24 C 6.297177 9.316241 9.897188 5.605872 7.153518 25 C 4.981851 7.996979 8.961043 4.468039 6.129964 26 C 5.268146 2.374805 3.627136 2.359972 3.017738 27 C 6.424998 3.624294 2.348533 2.650551 3.665888 28 C 7.595488 4.078087 1.344938 4.036191 4.683284 29 C 7.844374 3.617332 2.353043 4.949959 5.155230 30 C 6.932239 2.343676 3.610296 4.800116 4.714083 31 C 5.611858 1.354363 4.068912 3.688247 3.681709 32 H 8.008382 6.917925 6.820414 4.797002 3.125481 33 H 6.775816 3.409996 5.106985 4.323290 2.135986 34 H 4.098262 4.781081 5.739781 0.978055 3.251779 35 H 2.846025 2.293180 6.231764 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851780 37 H 4.423351 8.746781 11.359949 6.573357 7.305117 38 H 6.769946 10.822346 12.672211 7.978556 8.813860 39 H 7.122433 9.754824 9.733822 5.794082 7.481609 40 H 4.926478 7.376917 7.951162 3.621221 5.634024 41 H 6.560885 4.513687 2.589485 2.251418 3.783338 42 H 8.877830 4.504662 2.597954 5.994368 6.124660 43 H 7.374779 2.555546 4.510125 5.769687 5.443074 44 H 4.150137 2.316539 6.160254 3.362022 2.072115 45 H 3.497722 3.846413 6.772708 2.720716 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190632 47 H 3.463407 4.388635 6.572769 3.946067 5.962720 48 H 4.611387 3.467149 4.882056 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447360 0.000000 9 N 9.196289 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751502 9.978775 0.000000 11 C 2.203508 1.322465 5.677495 11.358537 2.087324 12 C 2.435165 3.603378 3.376510 10.048975 3.474087 13 C 3.297625 4.423123 2.970254 10.011173 4.295850 14 C 4.612384 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172089 10.364848 6.793018 16 C 4.719084 6.438230 1.305107 8.894049 5.992582 17 C 6.040679 8.045471 2.306748 7.760500 7.356298 18 C 5.254925 7.380236 1.378678 6.862403 6.562651 19 C 8.263153 10.416508 6.486573 1.163234 9.130079 20 C 5.645785 7.885270 2.462908 5.393072 6.872465 21 C 6.558014 8.809349 3.732675 4.832399 7.739400 22 C 7.283209 9.534995 4.877866 3.510335 8.358318 23 C 7.209292 9.425717 5.089825 2.592202 8.194203 24 C 6.387381 8.565325 4.252130 3.510752 7.376157 25 C 5.554342 7.757593 2.871242 4.833405 6.675290 26 C 4.022045 4.382246 4.426712 11.344536 4.658227 27 C 4.395710 4.503185 5.181387 11.507770 4.786482 28 C 5.481059 5.080232 6.530861 12.820562 5.633219 29 C 6.173694 5.529234 7.207713 13.914085 6.303721 30 C 5.914342 5.426701 6.690327 13.789429 6.206303 31 C 4.907503 4.872141 5.365872 12.571369 5.432730 32 H 2.101094 2.151207 6.372865 9.687437 1.081956 33 H 3.232378 2.149390 6.170391 12.301046 3.147187 34 H 3.264261 5.060659 1.905896 8.162667 4.412968 35 H 5.086832 6.130628 3.322062 10.947667 6.144325 36 H 6.910969 8.933564 3.350827 7.717501 8.209984 37 H 6.924997 9.127008 4.073596 5.635910 8.128636 38 H 8.113104 10.343765 5.835925 3.493380 9.155664 39 H 6.647471 8.716740 4.891950 3.494457 7.518387 40 H 5.144545 7.245184 2.525588 5.647239 6.243942 41 H 4.187507 4.578689 4.923091 10.697837 4.595482 42 H 7.121479 6.255972 8.280707 14.914974 7.129215 43 H 6.711354 6.091842 7.452587 14.704125 6.973331 44 H 3.263085 3.954707 4.085548 10.978417 4.118128 45 H 2.526082 4.187406 2.767281 9.223273 3.753214 46 H 5.648326 6.986845 2.989972 9.638040 6.684660 47 H 6.643143 7.932917 3.470418 10.546630 7.753330 48 H 6.086302 6.954975 4.179107 11.326748 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214759 4.789602 4.817591 3.915574 4.672449 18 C 6.681892 4.387864 4.269908 3.670713 4.346584 19 C 10.396058 8.971876 8.927515 8.919751 9.263268 20 C 7.401563 5.369092 5.282515 4.933461 5.478185 21 C 8.388067 6.412004 6.528086 6.146234 6.768950 22 C 9.270445 7.492071 7.594617 7.344522 7.885110 23 C 9.277129 7.683348 7.628589 7.543234 7.934188 24 C 8.395069 6.839677 6.597506 6.598948 6.872910 25 C 7.416410 5.641235 5.342345 5.236995 5.562468 26 C 3.319588 2.518513 1.525002 2.538037 2.997854 27 C 3.753815 3.588187 2.534659 3.622758 3.664213 28 C 4.417597 4.729976 3.809728 4.770056 4.655049 29 C 4.715409 5.090298 4.354601 5.125925 5.093127 30 C 4.371149 4.400293 3.851730 4.424433 4.633797 31 C 3.675132 3.114059 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638134 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417099 2.666546 1.923658 2.469575 3.064861 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131761 5.747491 5.876879 4.951727 5.671578 37 H 8.626676 6.565155 6.820546 6.312865 7.046644 38 H 10.105424 8.352812 8.556159 8.275196 8.863435 39 H 8.648204 7.296801 6.938590 7.074614 7.214786 40 H 6.871250 5.155271 4.626781 4.613643 4.791271 41 H 4.049901 3.829038 2.726348 3.862650 3.817543 42 H 5.548071 6.138614 5.438495 6.176472 6.056382 43 H 5.011831 5.081146 4.701149 5.099715 5.346151 44 H 2.716417 1.091080 2.189687 2.810761 4.223002 45 H 3.299289 1.091271 2.177346 2.733163 4.179259 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171188 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722638 3.028464 2.502827 3.717663 1.403255 22 C 5.979250 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206758 4.270214 1.428967 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235856 6.549789 10.518401 7.364814 28 C 6.126698 8.529248 7.902807 11.852378 8.744547 29 C 6.579275 8.992590 8.553128 12.906218 9.546101 30 C 5.875523 8.224671 7.967877 12.730213 9.097205 31 C 4.534456 6.863062 6.616155 11.491183 7.769879 32 H 6.779094 7.959111 7.076870 8.932385 7.177174 33 H 5.731349 7.622705 7.225770 11.308414 8.093554 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741357 2.729880 4.583013 2.163436 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187515 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130348 6.268557 9.751451 6.896696 42 H 7.643341 10.059210 9.629358 13.923134 10.616101 43 H 6.521970 8.787879 8.672032 13.626735 9.876211 44 H 3.379335 5.139162 5.008484 9.884918 6.130430 45 H 2.556995 3.927574 3.540478 8.132494 4.485907 46 H 2.766967 4.795890 4.187356 8.573596 5.083719 47 H 2.690368 4.482028 4.395353 9.436028 5.582102 48 H 3.436368 5.706801 5.403094 10.241341 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036096 9.076939 9.030516 7.921753 6.711695 27 C 8.697516 9.604567 9.358081 8.135707 7.051840 28 C 10.080757 10.987752 10.716412 9.471828 8.412626 29 C 10.846394 11.853069 11.707765 10.517465 9.376819 30 C 10.332232 11.439089 11.456815 10.361069 9.131152 31 C 8.978954 10.109839 10.189425 9.146390 7.884611 32 H 7.953404 8.405620 8.137958 7.374153 6.863335 33 H 9.106171 10.073658 10.139021 9.241060 8.182257 34 H 5.102336 5.998092 5.845656 4.729261 3.534883 35 H 6.804446 8.074368 8.403125 7.546237 6.171274 36 H 2.932163 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246791 9.039209 8.661637 7.387497 6.404962 42 H 11.923437 12.918998 12.744599 11.533582 10.414947 43 H 11.065225 12.224279 12.324732 11.274514 10.011875 44 H 7.094941 8.253679 8.566954 7.790833 6.554468 45 H 5.426283 6.526784 6.825531 6.107152 4.917432 46 H 6.440456 7.428087 7.307353 6.150509 4.919915 47 H 6.779504 7.936373 8.091960 7.127350 5.814950 48 H 7.831838 8.934885 8.934869 7.822098 6.539887 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626034 5.614267 6.433268 7.194605 7.204510 33 H 3.176283 3.711891 4.125811 4.112260 3.624213 34 H 3.195795 3.611693 4.996601 5.879338 5.635598 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302155 8.312181 9.600520 10.033459 9.220987 37 H 8.340586 9.143447 10.514094 11.166331 10.527674 38 H 10.055281 10.628586 12.014150 12.850215 12.390125 39 H 8.143776 8.172668 9.454023 10.591814 10.577438 40 H 5.892797 6.116268 7.454028 8.466877 8.313131 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746286 3.997787 4.938689 4.996657 4.060848 45 H 3.463082 4.490853 5.717365 6.142740 5.438348 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007229 4.726323 5.636801 5.956638 5.402028 48 H 2.666368 3.192230 3.926180 4.231803 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469449 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044008 4.993936 0.000000 35 H 2.835622 7.123659 4.774173 3.473888 0.000000 36 H 7.861269 8.764079 8.543534 5.214780 5.207965 37 H 9.150633 8.408830 9.278455 5.630697 6.818248 38 H 11.044622 9.160888 10.911507 7.021584 8.942628 39 H 9.440466 7.427888 9.520343 5.018673 8.083986 40 H 7.126359 6.498529 7.599651 2.751388 5.630531 41 H 3.369672 5.279346 4.275042 3.172780 4.523958 42 H 3.390752 7.975480 4.879328 6.933502 6.066876 43 H 2.136528 7.992449 4.119447 6.556798 4.579391 44 H 2.813766 5.156423 2.672537 3.645168 2.555729 45 H 4.109711 4.603857 3.784605 2.558799 3.023235 46 H 4.246723 7.427923 6.272326 2.645039 3.063049 47 H 4.425811 8.602357 6.839898 3.872951 2.511968 48 H 3.061887 7.887110 5.750240 3.740997 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312101 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207378 8.803430 10.084954 7.322861 5.424633 42 H 11.096204 12.249370 13.921532 11.566297 9.484654 43 H 9.735221 11.177732 13.144242 11.542876 9.235234 44 H 6.030015 7.106965 9.060929 8.305974 6.113303 45 H 4.832909 5.529061 7.345054 6.678283 4.606711 46 H 5.806803 6.876030 8.452955 6.377234 4.041460 47 H 5.372140 6.964927 8.865005 7.546055 5.158716 48 H 6.702955 8.111823 9.923881 8.087074 5.702589 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997107 4.539373 0.000000 45 H 4.566425 7.202119 6.090174 1.771737 0.000000 46 H 3.494473 6.390175 6.053968 4.766586 4.410883 47 H 4.896049 6.869608 5.980934 4.904255 4.824941 48 H 3.557449 5.127817 4.538183 4.413581 4.739239 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1526986528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000022 -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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 958. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 726. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000063 0.000000830 0.000000339 2 9 0.000000228 0.000001178 0.000000665 3 9 -0.000000549 0.000000291 -0.000000139 4 8 -0.000000185 0.000000045 -0.000000299 5 7 0.000000914 -0.000000021 0.000000181 6 7 0.000000858 -0.000000707 0.000000316 7 7 0.000000881 -0.000000563 0.000000173 8 7 -0.000000250 0.000000248 0.000000033 9 7 -0.000000395 -0.000002102 -0.000001186 10 6 0.000000960 -0.000000969 0.000000210 11 6 0.000000970 -0.000000017 0.000000479 12 6 0.000000545 0.000000096 0.000000381 13 6 0.000000060 0.000000367 0.000000183 14 6 -0.000000213 0.000000699 0.000000229 15 6 -0.000000705 0.000000789 0.000000019 16 6 -0.000000132 0.000000326 0.000000061 17 6 0.000000077 0.000000407 0.000000120 18 6 -0.000000143 -0.000000215 -0.000000082 19 6 -0.000000312 -0.000001786 -0.000000959 20 6 -0.000000190 -0.000000431 -0.000000286 21 6 0.000000003 -0.000000627 -0.000000348 22 6 -0.000000036 -0.000001015 -0.000000529 23 6 -0.000000364 -0.000001273 -0.000000778 24 6 -0.000000504 -0.000001170 -0.000000842 25 6 -0.000000370 -0.000000756 -0.000000523 26 6 0.000000054 0.000000472 0.000000296 27 6 -0.000000275 0.000000321 0.000000010 28 6 -0.000000305 0.000000480 0.000000068 29 6 -0.000000168 0.000000884 0.000000340 30 6 0.000000061 0.000001103 0.000000502 31 6 0.000000164 0.000000943 0.000000443 32 1 0.000001144 -0.000001206 0.000000054 33 1 0.000001015 0.000000140 0.000000674 34 1 -0.000000233 -0.000000151 -0.000000124 35 1 -0.000000045 0.000000979 0.000000456 36 1 0.000000077 0.000000373 0.000000214 37 1 0.000000173 -0.000000388 -0.000000098 38 1 0.000000084 -0.000001150 -0.000000497 39 1 -0.000000648 -0.000001393 -0.000000970 40 1 -0.000000561 -0.000000646 -0.000000574 41 1 -0.000000360 -0.000000007 -0.000000189 42 1 -0.000000211 0.000001009 0.000000368 43 1 0.000000177 0.000001406 0.000000751 44 1 0.000000707 0.000000469 0.000000600 45 1 0.000000585 0.000000094 0.000000372 46 1 -0.000000881 0.000000554 -0.000000223 47 1 -0.000000875 0.000001068 0.000000030 48 1 -0.000000764 0.000001022 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000050 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= 4.32D-11 DEPred=-1.17D-11 R=-3.69D+00 Trust test=-3.69D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00184 0.00267 0.00304 0.00402 0.00508 Eigenvalues --- 0.00802 0.00945 0.01212 0.01371 0.01621 Eigenvalues --- 0.01796 0.01909 0.02041 0.02068 0.02082 Eigenvalues --- 0.02128 0.02139 0.02173 0.02181 0.02183 Eigenvalues --- 0.02184 0.02202 0.02209 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02402 Eigenvalues --- 0.02485 0.02504 0.03112 0.04614 0.04626 Eigenvalues --- 0.04917 0.05099 0.05423 0.05542 0.05583 Eigenvalues --- 0.05732 0.05983 0.06564 0.06665 0.07085 Eigenvalues --- 0.07463 0.08494 0.08564 0.09789 0.12609 Eigenvalues --- 0.14927 0.15528 0.15796 0.15893 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16076 0.16154 0.16863 0.18421 Eigenvalues --- 0.18886 0.19379 0.20668 0.22027 0.22132 Eigenvalues --- 0.22551 0.22913 0.23231 0.23369 0.23866 Eigenvalues --- 0.24156 0.24553 0.24719 0.24918 0.24968 Eigenvalues --- 0.25080 0.25208 0.25792 0.25979 0.27123 Eigenvalues --- 0.27638 0.29066 0.29426 0.29630 0.31004 Eigenvalues --- 0.32092 0.33461 0.34432 0.34484 0.34541 Eigenvalues --- 0.34639 0.34736 0.34814 0.34954 0.35327 Eigenvalues --- 0.35414 0.35458 0.35481 0.35495 0.35498 Eigenvalues --- 0.35682 0.35875 0.35970 0.36399 0.36649 Eigenvalues --- 0.39809 0.40099 0.40892 0.41726 0.42325 Eigenvalues --- 0.42883 0.43997 0.45368 0.45714 0.46572 Eigenvalues --- 0.46792 0.46845 0.47333 0.47556 0.47792 Eigenvalues --- 0.48004 0.48152 0.49137 0.51392 0.52115 Eigenvalues --- 0.52443 0.53699 0.54700 0.56246 0.59279 Eigenvalues --- 0.62762 0.67622 1.25848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.54560028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84240049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55938 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 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D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.067472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699718 2 9 0 -1.992311 10.817543 2.789941 3 9 0 2.392334 9.343756 -0.040611 4 8 0 1.083741 8.428030 4.481594 5 7 0 1.110673 11.215307 5.090257 6 7 0 2.126702 10.941887 5.936913 7 7 0 2.679278 12.653631 4.564461 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199172 11.971753 10 6 0 3.039803 11.829205 5.581813 11 6 0 1.457593 12.233517 4.281790 12 6 0 -0.109580 10.439130 5.114535 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370220 7.119798 3.456186 16 6 0 -1.475514 7.895921 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981142 4.681218 11.261765 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110650 6.362396 10.063648 22 6 0 0.819975 5.786434 10.912739 23 6 0 2.016238 5.273099 10.389650 24 6 0 2.265778 5.345112 9.011978 25 6 0 1.325316 5.920486 8.171769 26 6 0 0.072418 9.645730 2.731197 27 6 0 1.188944 9.284086 1.975301 28 6 0 1.303908 9.708463 0.660228 29 6 0 0.340401 10.492299 0.044443 30 6 0 -0.778135 10.860162 0.785752 31 6 0 -0.890999 10.436038 2.100111 32 1 0 3.998003 11.886376 6.081028 33 1 0 0.798190 12.634445 3.524741 34 1 0 0.897262 7.979432 5.330463 35 1 0 -2.210775 8.980016 4.144360 36 1 0 -2.733860 7.070152 8.961174 37 1 0 -1.020719 6.775715 10.485748 38 1 0 0.630771 5.739088 11.979697 39 1 0 3.190647 4.948028 8.607392 40 1 0 1.513749 5.969310 7.105195 41 1 0 1.961280 8.671033 2.422531 42 1 0 0.463682 10.805043 -0.986290 43 1 0 -1.564404 11.471545 0.356838 44 1 0 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6.346913 9.525772 4.976481 5.928273 18 C 2.543190 6.359244 8.774848 4.071425 5.348609 19 C 8.188743 11.582812 12.240493 7.975553 9.180440 20 C 3.982807 7.642869 9.471024 4.747997 6.061515 21 C 4.699172 8.734747 10.828180 6.070646 7.055281 22 C 6.073735 9.959963 11.623370 6.957530 7.966082 23 C 6.764583 10.225698 11.202769 6.762267 8.013329 24 C 6.297176 9.316253 9.897198 5.605887 7.153555 25 C 4.981850 7.996992 8.961053 4.468055 6.130001 26 C 5.268143 2.374806 3.627136 2.359971 3.017733 27 C 6.424996 3.624295 2.348533 2.650549 3.665882 28 C 7.595488 4.078087 1.344938 4.036189 4.683275 29 C 7.844373 3.617332 2.353043 4.949957 5.155220 30 C 6.932237 2.343675 3.610296 4.800115 4.714074 31 C 5.611855 1.354363 4.068912 3.688246 3.681701 32 H 8.008386 6.917913 6.820378 4.797006 3.125481 33 H 6.775791 3.409980 5.107020 4.323313 2.135986 34 H 4.098261 4.781083 5.739778 0.978055 3.251788 35 H 2.846023 2.293182 6.231765 3.357417 4.113789 36 H 2.448536 7.257889 10.605624 6.040244 6.851770 37 H 4.423351 8.746760 11.359929 6.573337 7.305076 38 H 6.769947 10.822333 12.672195 7.978542 8.813834 39 H 7.122432 9.754845 9.733842 5.794106 7.481665 40 H 4.926476 7.376939 7.951184 3.621255 5.634086 41 H 6.560884 4.513688 2.589484 2.251415 3.783335 42 H 8.877829 4.504662 2.597954 5.994366 6.124649 43 H 7.374777 2.555546 4.510125 5.769686 5.443064 44 H 4.150114 2.316546 6.160260 3.362021 2.072114 45 H 3.497714 3.846423 6.772703 2.720711 2.044753 46 H 4.208350 4.651580 5.471096 2.631255 5.190636 47 H 3.463418 4.388637 6.572774 3.946067 5.962722 48 H 4.611393 3.467151 4.882060 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454170 6.447374 0.000000 9 N 9.196313 11.292818 7.632421 0.000000 10 C 1.321811 1.358183 5.751519 9.978814 0.000000 11 C 2.203509 1.322465 5.677504 11.358562 2.087324 12 C 2.435166 3.603377 3.376509 10.048975 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946223 3.172087 10.364846 6.793020 16 C 4.719093 6.438235 1.305107 8.894049 5.992591 17 C 6.040685 8.045466 2.306748 7.760498 7.356303 18 C 5.254937 7.380244 1.378678 6.862403 6.562666 19 C 8.263177 10.416543 6.486573 1.163234 9.130116 20 C 5.645801 7.885286 2.462908 5.393072 6.872486 21 C 6.558004 8.809336 3.732672 4.832399 7.739393 22 C 7.283205 9.534990 4.877864 3.510335 8.358319 23 C 7.209315 9.425746 5.089825 2.592202 8.194236 24 C 6.387429 8.565386 4.252133 3.510752 7.376219 25 C 5.554391 7.757649 2.871246 4.833405 6.675350 26 C 4.022030 4.382242 4.426713 11.344538 4.658214 27 C 4.395687 4.503186 5.181387 11.507772 4.786465 28 C 5.481034 5.080226 6.530861 12.820564 5.633195 29 C 6.173671 5.529219 7.207713 13.914086 6.303694 30 C 5.914324 5.426683 6.690328 13.789431 6.206280 31 C 4.907490 4.872127 5.365872 12.571371 5.432714 32 H 2.101094 2.151207 6.372885 9.687486 1.081956 33 H 3.232378 2.149389 6.170396 12.301066 3.147187 34 H 3.264267 5.060679 1.905897 8.162670 4.412982 35 H 5.086835 6.130623 3.322062 10.947667 6.144324 36 H 6.910973 8.933554 3.350827 7.717498 8.209985 37 H 6.924966 9.126967 4.073590 5.635911 8.128603 38 H 8.113086 10.343743 5.835922 3.493380 9.155647 39 H 6.647539 8.716829 4.891954 3.494457 7.518476 40 H 5.144620 7.245270 2.525595 5.647240 6.244030 41 H 4.187484 4.578698 4.923091 10.697838 4.595469 42 H 7.121454 6.255955 8.280707 14.914976 7.129186 43 H 6.711337 6.091819 7.452588 14.704128 6.973307 44 H 3.263087 3.954703 4.085540 10.978413 4.118127 45 H 2.526086 4.187405 2.767279 9.223267 3.753217 46 H 5.648325 6.986857 2.989970 9.638037 6.684665 47 H 6.643144 7.932922 3.470416 10.546627 7.753333 48 H 6.086296 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534457 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214747 4.789589 4.817586 3.915574 4.672455 18 C 6.681893 4.387857 4.269906 3.670713 4.346586 19 C 10.396080 8.971876 8.927517 8.919751 9.263266 20 C 7.401571 5.369087 5.282514 4.933461 5.478185 21 C 8.388047 6.411979 6.528073 6.146230 6.768954 22 C 9.270433 7.492051 7.594607 7.344519 7.885112 23 C 9.277147 7.683346 7.628590 7.543234 7.934187 24 C 8.395116 6.839693 6.597518 6.598952 6.872905 25 C 7.416454 5.641254 5.342359 5.236999 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588186 2.534658 3.622759 3.664217 28 C 4.417604 4.729976 3.809727 4.770057 4.655054 29 C 4.715407 5.090299 4.354601 5.125926 5.093131 30 C 4.371141 4.400295 3.851730 4.424435 4.633800 31 C 3.675125 3.114061 2.564708 3.127964 3.614697 32 H 3.132323 4.461039 5.220124 6.638138 7.643813 33 H 1.081053 2.858479 3.602590 4.874224 5.926047 34 H 4.417117 2.666546 1.923658 2.469574 3.064859 35 H 4.905209 2.735922 2.168879 1.093349 2.154189 36 H 8.131744 5.747477 5.876874 4.951727 5.671585 37 H 8.626630 6.565113 6.820523 6.312857 7.046651 38 H 10.105396 8.352782 8.556143 8.275192 8.863440 39 H 8.648275 7.296831 6.938611 7.074619 7.214778 40 H 6.871322 5.155309 4.626809 4.613650 4.791259 41 H 4.049918 3.829036 2.726347 3.862651 3.817547 42 H 5.548068 6.138614 5.438495 6.176474 6.056387 43 H 5.011818 5.081149 4.701149 5.099717 5.346155 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733167 4.179261 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514987 2.171188 1.092970 48 H 5.883207 4.241180 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452338 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545535 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755889 10.289687 6.762626 27 C 4.871917 7.235854 6.549788 10.518403 7.364813 28 C 6.126699 8.529247 7.902805 11.852379 8.744546 29 C 6.579275 8.992588 8.553127 12.906219 9.546101 30 C 5.875524 8.224669 7.967877 12.730215 9.097205 31 C 4.534457 6.863059 6.616154 11.491185 7.769879 32 H 6.779106 7.959122 7.076890 8.932432 7.177202 33 H 5.731346 7.622685 7.225765 11.308432 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583013 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187519 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130346 6.268556 9.751452 6.896695 42 H 7.643342 10.059209 9.629357 13.923135 10.616100 43 H 6.521971 8.787877 8.672031 13.626737 9.876211 44 H 3.379324 5.139139 5.008469 9.884913 6.130418 45 H 2.556996 3.927562 3.540470 8.132489 4.485899 46 H 2.766967 4.795896 4.187357 8.573593 5.083719 47 H 2.690369 4.482038 4.395356 9.436026 5.582103 48 H 3.436368 5.706806 5.403095 10.241339 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076929 9.030517 7.921765 6.711708 27 C 8.697504 9.604557 9.358082 8.135718 7.051852 28 C 10.080746 10.987742 10.716413 9.471840 8.412637 29 C 10.846383 11.853060 11.707766 10.517476 9.376831 30 C 10.332221 11.439080 11.456817 10.361080 9.131163 31 C 8.978943 10.109830 10.189426 9.146402 7.884623 32 H 7.953405 8.405628 8.138000 7.374226 6.863403 33 H 9.106146 10.073641 10.139034 9.241101 8.182296 34 H 5.102327 5.998085 5.845658 4.729274 3.534899 35 H 6.804442 8.074364 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246780 9.039200 8.661637 7.387509 6.404974 42 H 11.923427 12.918989 12.744600 11.533592 10.414958 43 H 11.065214 12.224271 12.324733 11.274525 10.011887 44 H 7.094909 8.253652 8.566946 7.790844 6.554480 45 H 5.426254 6.526759 6.825524 6.107164 4.917446 46 H 6.440461 7.428091 7.307351 6.150502 4.919907 47 H 6.779515 7.936381 8.091958 7.127339 5.814938 48 H 7.831841 8.934886 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626019 5.614243 6.433236 7.194572 7.204482 33 H 3.176299 3.711921 4.125840 4.112279 3.624217 34 H 3.195794 3.611691 4.996598 5.879336 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302152 8.312179 9.600518 10.033457 9.220985 37 H 8.340564 9.143426 10.514073 11.166311 10.527653 38 H 10.055266 10.628571 12.014134 12.850199 12.390110 39 H 8.143797 8.172689 9.454043 10.591834 10.577458 40 H 5.892823 6.116294 7.454052 8.466900 8.313154 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746291 3.997792 4.938695 4.996665 4.060856 45 H 3.463082 4.490850 5.717363 6.142741 5.438353 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007232 4.726327 5.636805 5.956642 5.402031 48 H 2.666371 3.192234 3.926185 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469430 0.000000 33 H 3.117038 4.163293 0.000000 34 H 4.434857 5.044021 4.993955 0.000000 35 H 2.835623 7.123660 4.774164 3.473888 0.000000 36 H 7.861266 8.764088 8.543508 5.214778 5.207964 37 H 9.150612 8.408804 9.278403 5.630680 6.818238 38 H 11.044607 9.160878 10.911473 7.021573 8.942623 39 H 9.440487 7.427988 9.520409 5.018694 8.083992 40 H 7.126383 6.498624 7.599717 2.751422 5.630539 41 H 3.369672 5.279325 4.275076 3.172777 4.523959 42 H 3.390752 7.975443 4.879345 6.933500 6.066878 43 H 2.136528 7.992422 4.119442 6.556797 4.579392 44 H 2.813773 5.156423 2.672528 3.645166 2.555725 45 H 4.109716 4.603861 3.784600 2.558795 3.023243 46 H 4.246726 7.427927 6.272343 2.645036 3.063049 47 H 4.425814 8.602361 6.839902 3.872950 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803410 10.084939 7.322884 5.424660 42 H 11.096203 12.249350 13.921517 11.566317 9.484676 43 H 9.735219 11.177711 13.144227 11.542895 9.235255 44 H 6.029989 7.106915 9.060892 8.305998 6.113333 45 H 4.832895 5.529015 7.345019 6.678307 4.606746 46 H 5.806811 6.876038 8.452962 6.377222 4.041444 47 H 5.372152 6.964945 8.865018 7.546038 5.158693 48 H 6.702962 8.111827 9.923885 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483074 5.997116 4.539382 0.000000 45 H 4.566419 7.202120 6.090180 1.771737 0.000000 46 H 3.494478 6.390179 6.053972 4.766584 4.410883 47 H 4.896053 6.869613 5.980937 4.904250 4.824944 48 H 3.557453 5.127822 4.538186 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525067737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000021 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000071 0.000000746 0.000000446 2 9 0.000000429 0.000001090 0.000000719 3 9 -0.000000471 0.000000259 -0.000000190 4 8 -0.000000102 -0.000000177 -0.000000064 5 7 0.000000601 -0.000000302 0.000000457 6 7 0.000000774 -0.000000518 0.000000046 7 7 0.000001376 -0.000000573 0.000000457 8 7 -0.000000188 -0.000000053 -0.000000208 9 7 -0.000000428 -0.000002094 -0.000001212 10 6 0.000001024 -0.000000753 0.000000111 11 6 0.000000918 -0.000000268 0.000000475 12 6 0.000000569 0.000000212 0.000000322 13 6 0.000000011 0.000000392 0.000000141 14 6 -0.000000216 0.000000585 0.000000190 15 6 -0.000000703 0.000000915 0.000000017 16 6 -0.000000123 0.000000647 0.000000229 17 6 -0.000000109 0.000000319 0.000000115 18 6 -0.000000109 0.000000127 0.000000019 19 6 -0.000000327 -0.000001732 -0.000000987 20 6 -0.000000169 -0.000000480 -0.000000352 21 6 -0.000000031 -0.000000601 -0.000000280 22 6 -0.000000068 -0.000001067 -0.000000515 23 6 -0.000000270 -0.000001342 -0.000000744 24 6 -0.000000449 -0.000001147 -0.000000766 25 6 -0.000000445 -0.000000726 -0.000000589 26 6 -0.000000114 0.000000558 0.000000153 27 6 -0.000000217 0.000000292 -0.000000009 28 6 -0.000000376 0.000000514 0.000000086 29 6 -0.000000128 0.000000880 0.000000284 30 6 0.000000051 0.000001090 0.000000585 31 6 -0.000000001 0.000000933 0.000000524 32 1 0.000001068 -0.000001208 0.000000017 33 1 0.000000934 0.000000226 0.000000546 34 1 -0.000000169 -0.000000181 -0.000000099 35 1 -0.000000044 0.000001015 0.000000404 36 1 0.000000031 0.000000329 0.000000176 37 1 0.000000174 -0.000000434 -0.000000088 38 1 0.000000056 -0.000001162 -0.000000493 39 1 -0.000000632 -0.000001368 -0.000000991 40 1 -0.000000525 -0.000000612 -0.000000590 41 1 -0.000000409 0.000000020 -0.000000214 42 1 -0.000000213 0.000001017 0.000000345 43 1 0.000000175 0.000001411 0.000000742 44 1 0.000000670 0.000000513 0.000000590 45 1 0.000000566 0.000000055 0.000000328 46 1 -0.000000855 0.000000549 -0.000000210 47 1 -0.000000850 0.000001092 0.000000036 48 1 -0.000000755 0.000001011 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000046 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= -1.82D-12 DEPred=-1.07D-11 R= 1.70D-01 Trust test= 1.70D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00188 0.00258 0.00306 0.00401 0.00523 Eigenvalues --- 0.00800 0.00942 0.01191 0.01386 0.01620 Eigenvalues --- 0.01797 0.01907 0.02040 0.02068 0.02082 Eigenvalues --- 0.02128 0.02139 0.02172 0.02180 0.02184 Eigenvalues --- 0.02184 0.02202 0.02209 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02401 Eigenvalues --- 0.02485 0.02506 0.03105 0.04613 0.04626 Eigenvalues --- 0.04885 0.05091 0.05428 0.05541 0.05583 Eigenvalues --- 0.05724 0.05968 0.06574 0.06669 0.07086 Eigenvalues --- 0.07462 0.08514 0.08566 0.09779 0.12612 Eigenvalues --- 0.14938 0.15526 0.15792 0.15883 0.15955 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16077 0.16158 0.16873 0.18355 Eigenvalues --- 0.18875 0.19372 0.20627 0.22022 0.22110 Eigenvalues --- 0.22501 0.22914 0.23222 0.23377 0.23875 Eigenvalues --- 0.24165 0.24531 0.24722 0.24915 0.24968 Eigenvalues --- 0.25080 0.25212 0.25794 0.25978 0.27074 Eigenvalues --- 0.27625 0.29111 0.29429 0.29609 0.31029 Eigenvalues --- 0.32114 0.33468 0.34415 0.34484 0.34539 Eigenvalues --- 0.34622 0.34734 0.34812 0.34987 0.35327 Eigenvalues --- 0.35414 0.35459 0.35479 0.35494 0.35501 Eigenvalues --- 0.35681 0.35888 0.35971 0.36392 0.36650 Eigenvalues --- 0.39807 0.40102 0.40875 0.41728 0.42321 Eigenvalues --- 0.42876 0.43964 0.45370 0.45741 0.46576 Eigenvalues --- 0.46778 0.46837 0.47335 0.47562 0.47797 Eigenvalues --- 0.48001 0.48180 0.49131 0.51316 0.52071 Eigenvalues --- 0.52467 0.53688 0.54656 0.56225 0.59264 Eigenvalues --- 0.62810 0.67573 1.25837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.01327147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87918125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55938 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 -0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 -0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 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0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.401353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979813 6.699717 2 9 0 -1.992312 10.817548 2.789944 3 9 0 2.392320 9.343745 -0.040620 4 8 0 1.083739 8.428032 4.481594 5 7 0 1.110681 11.215302 5.090259 6 7 0 2.126697 10.941883 5.936931 7 7 0 2.679308 12.653603 4.564464 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766429 4.199188 11.971753 10 6 0 3.039812 11.829187 5.581832 11 6 0 1.457622 12.233498 4.281783 12 6 0 -0.109579 10.439135 5.114531 13 6 0 -0.053058 9.196331 4.183065 14 6 0 -1.352616 8.344860 4.380030 15 6 0 -1.370227 7.119804 3.456188 16 6 0 -1.475516 7.895927 5.810565 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030265 7.772278 19 6 0 2.981149 4.681232 11.261765 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110665 6.362366 10.063644 22 6 0 0.819962 5.786407 10.912735 23 6 0 2.016243 5.273108 10.389649 24 6 0 2.265797 5.345154 9.011982 25 6 0 1.325332 5.920524 8.171773 26 6 0 0.072414 9.645730 2.731194 27 6 0 1.188936 9.284082 1.975296 28 6 0 1.303898 9.708456 0.660222 29 6 0 0.340391 10.492294 0.044439 30 6 0 -0.778142 10.860161 0.785750 31 6 0 -0.891003 10.436039 2.100111 32 1 0 3.998005 11.886355 6.081058 33 1 0 0.798233 12.634422 3.524720 34 1 0 0.897260 7.979437 5.330464 35 1 0 -2.210777 8.980024 4.144364 36 1 0 -2.733867 7.070139 8.961169 37 1 0 -1.020749 6.775655 10.485742 38 1 0 0.630746 5.739035 11.979690 39 1 0 3.190679 4.948099 8.607399 40 1 0 1.513777 5.969373 7.105202 41 1 0 1.961272 8.671028 2.422524 42 1 0 0.463670 10.805036 -0.986295 43 1 0 -1.564411 11.471546 0.356838 44 1 0 -0.941923 11.087662 4.836911 45 1 0 -0.251070 10.115333 6.147006 46 1 0 -0.490831 6.496992 3.635828 47 1 0 -2.265876 6.520286 3.637774 48 1 0 -1.371852 7.427840 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928099 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246593 4.795971 0.000000 5 N 5.447383 3.883069 5.609923 2.853081 0.000000 6 N 5.940214 5.185096 6.193199 3.086295 1.350519 7 N 7.633312 5.323913 5.678408 4.517539 2.192204 8 N 2.556038 5.270970 7.405500 2.759832 4.385844 9 N 9.349135 12.699268 13.139701 9.010129 10.180069 10 C 7.220187 5.842972 6.181313 4.074875 2.083277 11 C 6.595774 4.016533 5.282754 3.829006 1.345632 12 C 4.088686 3.015225 5.833949 2.422634 1.446395 13 C 4.036801 2.886145 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879155 2.439889 3.848597 15 C 3.715506 3.808436 5.597351 2.963927 5.059466 16 C 1.737145 4.234041 7.161892 2.932419 4.269134 17 C 1.714591 6.346916 9.525773 4.976483 5.928280 18 C 2.543190 6.359244 8.774849 4.071426 5.348607 19 C 8.188744 11.582808 12.240492 7.975550 9.180425 20 C 3.982807 7.642868 9.471025 4.747996 6.061509 21 C 4.699171 8.734756 10.828190 6.070656 7.055298 22 C 6.073735 9.959970 11.623379 6.957537 7.966093 23 C 6.764583 10.225695 11.202769 6.762264 8.013317 24 C 6.297177 9.316241 9.897188 5.605873 7.153520 25 C 4.981851 7.996980 8.961043 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359972 3.017738 27 C 6.424998 3.624294 2.348533 2.650551 3.665887 28 C 7.595488 4.078087 1.344938 4.036191 4.683283 29 C 7.844374 3.617332 2.353043 4.949959 5.155229 30 C 6.932239 2.343675 3.610296 4.800116 4.714083 31 C 5.611858 1.354363 4.068912 3.688247 3.681709 32 H 8.008382 6.917924 6.820412 4.797002 3.125481 33 H 6.775815 3.409996 5.106987 4.323291 2.135986 34 H 4.098262 4.781081 5.739781 0.978055 3.251779 35 H 2.846025 2.293180 6.231764 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851779 37 H 4.423351 8.746779 11.359948 6.573356 7.305114 38 H 6.769946 10.822345 12.672210 7.978555 8.813858 39 H 7.122433 9.754826 9.733823 5.794083 7.481611 40 H 4.926478 7.376918 7.951164 3.621223 5.634027 41 H 6.560885 4.513687 2.589485 2.251418 3.783338 42 H 8.877830 4.504662 2.597954 5.994368 6.124659 43 H 7.374779 2.555546 4.510125 5.769687 5.443074 44 H 4.150136 2.316540 6.160254 3.362021 2.072115 45 H 3.497721 3.846413 6.772707 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190632 47 H 3.463407 4.388635 6.572769 3.946067 5.962720 48 H 4.611387 3.467149 4.882056 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447360 0.000000 9 N 9.196289 11.292781 7.632421 0.000000 10 C 1.321811 1.358183 5.751502 9.978775 0.000000 11 C 2.203508 1.322465 5.677495 11.358537 2.087324 12 C 2.435165 3.603378 3.376510 10.048974 3.474087 13 C 3.297625 4.423123 2.970254 10.011173 4.295849 14 C 4.612384 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172089 10.364848 6.793018 16 C 4.719084 6.438230 1.305107 8.894049 5.992582 17 C 6.040679 8.045470 2.306748 7.760500 7.356298 18 C 5.254925 7.380236 1.378678 6.862403 6.562652 19 C 8.263153 10.416509 6.486573 1.163234 9.130079 20 C 5.645785 7.885270 2.462908 5.393072 6.872465 21 C 6.558012 8.809347 3.732674 4.832399 7.739398 22 C 7.283207 9.534993 4.877866 3.510335 8.358317 23 C 7.209292 9.425717 5.089825 2.592202 8.194204 24 C 6.387383 8.565328 4.252130 3.510752 7.376159 25 C 5.554344 7.757595 2.871242 4.833405 6.675293 26 C 4.022044 4.382245 4.426712 11.344536 4.658226 27 C 4.395709 4.503185 5.181387 11.507770 4.786481 28 C 5.481058 5.080231 6.530861 12.820562 5.633218 29 C 6.173693 5.529233 7.207713 13.914085 6.303719 30 C 5.914342 5.426700 6.690327 13.789429 6.206302 31 C 4.907503 4.872140 5.365872 12.571369 5.432730 32 H 2.101094 2.151207 6.372865 9.687438 1.081956 33 H 3.232378 2.149390 6.170391 12.301046 3.147187 34 H 3.264261 5.060660 1.905896 8.162667 4.412968 35 H 5.086833 6.130627 3.322062 10.947667 6.144325 36 H 6.910969 8.933563 3.350827 7.717501 8.209983 37 H 6.924994 9.127005 4.073596 5.635910 8.128633 38 H 8.113101 10.343762 5.835925 3.493380 9.155661 39 H 6.647473 8.716744 4.891950 3.494457 7.518391 40 H 5.144549 7.245188 2.525588 5.647239 6.243947 41 H 4.187506 4.578689 4.923091 10.697837 4.595481 42 H 7.121478 6.255971 8.280707 14.914974 7.129213 43 H 6.711353 6.091841 7.452587 14.704125 6.973330 44 H 3.263085 3.954707 4.085547 10.978416 4.118128 45 H 2.526082 4.187406 2.767281 9.223272 3.753215 46 H 5.648326 6.986845 2.989973 9.638040 6.684660 47 H 6.643143 7.932918 3.470418 10.546630 7.753330 48 H 6.086302 6.954975 4.179107 11.326748 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672449 18 C 6.681892 4.387864 4.269908 3.670713 4.346584 19 C 10.396058 8.971875 8.927515 8.919751 9.263268 20 C 7.401563 5.369091 5.282515 4.933461 5.478185 21 C 8.388065 6.412002 6.528085 6.146234 6.768950 22 C 9.270443 7.492069 7.594617 7.344522 7.885110 23 C 9.277129 7.683347 7.628589 7.543235 7.934188 24 C 8.395071 6.839677 6.597507 6.598949 6.872910 25 C 7.416412 5.641236 5.342346 5.236995 5.562468 26 C 3.319589 2.518513 1.525002 2.538037 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664213 28 C 4.417598 4.729976 3.809727 4.770056 4.655050 29 C 4.715409 5.090298 4.354601 5.125925 5.093127 30 C 4.371148 4.400293 3.851730 4.424433 4.633797 31 C 3.675131 3.114059 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081054 2.858480 3.602580 4.874224 5.926039 34 H 4.417100 2.666546 1.923658 2.469575 3.064861 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131760 5.747491 5.876879 4.951727 5.671578 37 H 8.626673 6.565152 6.820545 6.312864 7.046645 38 H 10.105421 8.352809 8.556158 8.275196 8.863436 39 H 8.648207 7.296802 6.938591 7.074614 7.214786 40 H 6.871253 5.155273 4.626783 4.613644 4.791270 41 H 4.049901 3.829038 2.726348 3.862651 3.817544 42 H 5.548070 6.138614 5.438495 6.176472 6.056383 43 H 5.011830 5.081146 4.701149 5.099716 5.346152 44 H 2.716417 1.091080 2.189687 2.810761 4.223002 45 H 3.299289 1.091271 2.177346 2.733163 4.179259 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171188 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206758 4.270214 1.428967 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162003 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235856 6.549789 10.518401 7.364814 28 C 6.126698 8.529248 7.902807 11.852378 8.744547 29 C 6.579275 8.992590 8.553128 12.906218 9.546101 30 C 5.875524 8.224671 7.967877 12.730213 9.097205 31 C 4.534456 6.863062 6.616155 11.491183 7.769879 32 H 6.779094 7.959111 7.076870 8.932386 7.177174 33 H 5.731349 7.622704 7.225770 11.308414 8.093554 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035370 2.687914 4.592331 2.152667 41 H 4.887854 7.130348 6.268557 9.751451 6.896696 42 H 7.643341 10.059210 9.629358 13.923134 10.616101 43 H 6.521970 8.787879 8.672032 13.626735 9.876211 44 H 3.379334 5.139161 5.008483 9.884917 6.130429 45 H 2.556995 3.927573 3.540478 8.132494 4.485907 46 H 2.766967 4.795891 4.187356 8.573596 5.083720 47 H 2.690368 4.482029 4.395353 9.436028 5.582102 48 H 3.436368 5.706802 5.403094 10.241341 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030516 7.921754 6.711696 27 C 8.697515 9.604566 9.358081 8.135707 7.051840 28 C 10.080757 10.987751 10.716412 9.471829 8.412626 29 C 10.846393 11.853068 11.707765 10.517465 9.376820 30 C 10.332231 11.439088 11.456815 10.361069 9.131153 31 C 8.978954 10.109838 10.189425 9.146391 7.884612 32 H 7.953403 8.405618 8.137958 7.374155 6.863338 33 H 9.106169 10.073656 10.139021 9.241061 8.182259 34 H 5.102336 5.998092 5.845656 4.729262 3.534884 35 H 6.804446 8.074368 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246791 9.039209 8.661637 7.387498 6.404963 42 H 11.923437 12.918997 12.744599 11.533582 10.414947 43 H 11.065224 12.224279 12.324732 11.274515 10.011876 44 H 7.094939 8.253677 8.566953 7.790833 6.554469 45 H 5.426281 6.526782 6.825530 6.107152 4.917432 46 H 6.440457 7.428088 7.307354 6.150509 4.919915 47 H 6.779505 7.936374 8.091960 7.127349 5.814950 48 H 7.831839 8.934885 8.934869 7.822098 6.539887 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626034 5.614265 6.433267 7.194604 7.204508 33 H 3.176284 3.711892 4.125812 4.112261 3.624213 34 H 3.195795 3.611693 4.996601 5.879338 5.635598 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302155 8.312181 9.600520 10.033459 9.220987 37 H 8.340584 9.143446 10.514092 11.166330 10.527672 38 H 10.055280 10.628585 12.014149 12.850214 12.390124 39 H 8.143777 8.172669 9.454024 10.591815 10.577439 40 H 5.892799 6.116270 7.454030 8.466879 8.313133 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938689 4.996658 4.060848 45 H 3.463082 4.490853 5.717365 6.142740 5.438349 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726323 5.636801 5.956638 5.402028 48 H 2.666369 3.192230 3.926180 4.231803 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469448 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044008 4.993936 0.000000 35 H 2.835622 7.123659 4.774173 3.473888 0.000000 36 H 7.861269 8.764079 8.543533 5.214779 5.207965 37 H 9.150631 8.408827 9.278452 5.630696 6.818247 38 H 11.044621 9.160885 10.911504 7.021583 8.942628 39 H 9.440468 7.427892 9.520346 5.018674 8.083986 40 H 7.126361 6.498534 7.599654 2.751391 5.630532 41 H 3.369672 5.279345 4.275043 3.172780 4.523958 42 H 3.390752 7.975478 4.879328 6.933502 6.066877 43 H 2.136528 7.992448 4.119447 6.556798 4.579391 44 H 2.813767 5.156423 2.672537 3.645168 2.555729 45 H 4.109711 4.603858 3.784604 2.558798 3.023235 46 H 4.246723 7.427923 6.272327 2.645039 3.063049 47 H 4.425812 8.602357 6.839899 3.872951 2.511968 48 H 3.061887 7.887110 5.750241 3.740997 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207378 8.803429 10.084953 7.322863 5.424635 42 H 11.096204 12.249369 13.921531 11.566299 9.484656 43 H 9.735221 11.177730 13.144241 11.542877 9.235235 44 H 6.030014 7.106962 9.060926 8.305975 6.113305 45 H 4.832908 5.529058 7.345051 6.678284 4.606713 46 H 5.806804 6.876031 8.452956 6.377234 4.041460 47 H 5.372141 6.964928 8.865006 7.546055 5.158715 48 H 6.702956 8.111824 9.923882 8.087074 5.702589 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997108 4.539374 0.000000 45 H 4.566425 7.202119 6.090174 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766586 4.410883 47 H 4.896050 6.869608 5.980934 4.904255 4.824941 48 H 3.557450 5.127818 4.538183 4.413581 4.739239 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527036304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2863 2404. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2128 321. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000056 0.000000825 0.000000341 2 9 0.000000233 0.000001176 0.000000671 3 9 -0.000000549 0.000000290 -0.000000138 4 8 -0.000000185 0.000000034 -0.000000285 5 7 0.000000896 -0.000000039 0.000000193 6 7 0.000000851 -0.000000697 0.000000294 7 7 0.000000902 -0.000000564 0.000000194 8 7 -0.000000246 0.000000229 0.000000013 9 7 -0.000000397 -0.000002100 -0.000001187 10 6 0.000000973 -0.000000953 0.000000206 11 6 0.000000973 -0.000000029 0.000000476 12 6 0.000000538 0.000000113 0.000000382 13 6 0.000000054 0.000000357 0.000000180 14 6 -0.000000213 0.000000702 0.000000223 15 6 -0.000000701 0.000000795 0.000000019 16 6 -0.000000124 0.000000345 0.000000074 17 6 0.000000060 0.000000399 0.000000131 18 6 -0.000000142 -0.000000185 -0.000000089 19 6 -0.000000324 -0.000001779 -0.000000970 20 6 -0.000000188 -0.000000438 -0.000000286 21 6 0.000000003 -0.000000626 -0.000000336 22 6 -0.000000032 -0.000001022 -0.000000531 23 6 -0.000000354 -0.000001278 -0.000000775 24 6 -0.000000499 -0.000001169 -0.000000826 25 6 -0.000000373 -0.000000756 -0.000000529 26 6 0.000000040 0.000000478 0.000000294 27 6 -0.000000277 0.000000321 0.000000013 28 6 -0.000000302 0.000000481 0.000000062 29 6 -0.000000169 0.000000885 0.000000341 30 6 0.000000062 0.000001103 0.000000502 31 6 0.000000167 0.000000935 0.000000447 32 1 0.000001140 -0.000001206 0.000000052 33 1 0.000001010 0.000000142 0.000000667 34 1 -0.000000223 -0.000000154 -0.000000130 35 1 -0.000000047 0.000000977 0.000000454 36 1 0.000000074 0.000000370 0.000000212 37 1 0.000000172 -0.000000390 -0.000000098 38 1 0.000000082 -0.000001150 -0.000000498 39 1 -0.000000648 -0.000001391 -0.000000972 40 1 -0.000000559 -0.000000643 -0.000000577 41 1 -0.000000359 -0.000000008 -0.000000190 42 1 -0.000000211 0.000001009 0.000000368 43 1 0.000000178 0.000001406 0.000000751 44 1 0.000000705 0.000000472 0.000000599 45 1 0.000000585 0.000000090 0.000000369 46 1 -0.000000880 0.000000553 -0.000000222 47 1 -0.000000874 0.000001071 0.000000032 48 1 -0.000000763 0.000001022 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000044 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= 7.28D-12 DEPred=-9.40D-12 R=-7.74D-01 Trust test=-7.74D-01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00184 0.00266 0.00304 0.00402 0.00504 Eigenvalues --- 0.00802 0.00945 0.01210 0.01375 0.01621 Eigenvalues --- 0.01796 0.01910 0.02041 0.02068 0.02082 Eigenvalues --- 0.02128 0.02139 0.02173 0.02181 0.02183 Eigenvalues --- 0.02184 0.02202 0.02209 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02401 Eigenvalues --- 0.02485 0.02505 0.03114 0.04617 0.04625 Eigenvalues --- 0.04916 0.05100 0.05425 0.05542 0.05583 Eigenvalues --- 0.05735 0.05985 0.06568 0.06673 0.07085 Eigenvalues --- 0.07459 0.08499 0.08567 0.09795 0.12606 Eigenvalues --- 0.14928 0.15528 0.15797 0.15890 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16079 0.16156 0.16863 0.18420 Eigenvalues --- 0.18876 0.19362 0.20668 0.22026 0.22133 Eigenvalues --- 0.22533 0.22915 0.23214 0.23369 0.23865 Eigenvalues --- 0.24146 0.24569 0.24723 0.24911 0.24967 Eigenvalues --- 0.25080 0.25197 0.25792 0.25979 0.27106 Eigenvalues --- 0.27604 0.29080 0.29430 0.29639 0.31026 Eigenvalues --- 0.32121 0.33463 0.34433 0.34486 0.34539 Eigenvalues --- 0.34636 0.34732 0.34813 0.34992 0.35328 Eigenvalues --- 0.35414 0.35459 0.35478 0.35494 0.35500 Eigenvalues --- 0.35683 0.35880 0.35970 0.36398 0.36653 Eigenvalues --- 0.39809 0.40114 0.40894 0.41729 0.42325 Eigenvalues --- 0.42883 0.44001 0.45368 0.45721 0.46571 Eigenvalues --- 0.46793 0.46842 0.47346 0.47561 0.47799 Eigenvalues --- 0.48004 0.48190 0.49155 0.51357 0.52075 Eigenvalues --- 0.52401 0.53676 0.54621 0.56188 0.59279 Eigenvalues --- 0.62791 0.67599 1.25852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.80457089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84447805D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 -0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 -0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 -0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 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D11 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00001 0.00001 2.58366 D16 0.54527 0.00000 0.00000 0.00001 0.00001 0.54528 D17 1.55609 0.00000 0.00000 0.00001 0.00001 1.55611 D18 -0.59004 0.00000 0.00000 0.00001 0.00001 -0.59003 D19 -2.62842 0.00000 0.00000 0.00002 0.00002 -2.62841 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D30 0.93067 -0.00000 0.00000 0.00001 0.00001 0.93068 D31 3.04506 0.00000 0.00000 0.00001 0.00001 3.04507 D32 -1.12395 0.00000 0.00000 0.00001 0.00001 -1.12394 D33 3.05885 -0.00000 0.00000 0.00001 0.00001 3.05886 D34 -1.10994 -0.00000 0.00000 0.00001 0.00001 -1.10994 D35 1.00423 0.00000 0.00000 0.00001 0.00001 1.00424 D36 -1.13758 -0.00000 0.00000 0.00001 0.00001 -1.13757 D37 0.97682 -0.00000 0.00000 0.00001 0.00001 0.97683 D38 3.09099 0.00000 0.00000 0.00001 0.00001 3.09100 D39 -1.05849 0.00000 0.00000 0.00000 0.00000 -1.05848 D40 1.07122 0.00000 0.00000 0.00000 0.00000 1.07122 D41 3.13530 -0.00000 0.00000 0.00000 0.00000 3.13530 D42 3.11550 0.00000 0.00000 0.00000 0.00000 3.11550 D43 -1.03798 0.00000 0.00000 0.00000 0.00000 -1.03798 D44 1.02611 0.00000 0.00000 0.00000 0.00000 1.02611 D45 1.00800 -0.00000 0.00000 0.00000 0.00000 1.00801 D46 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D47 -1.08139 -0.00000 0.00000 0.00000 0.00000 -1.08139 D48 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D49 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 -0.00000 -0.00000 -1.05702 D52 -2.10950 -0.00000 0.00000 -0.00000 -0.00000 -2.10950 D53 1.04494 -0.00000 0.00000 -0.00000 -0.00000 1.04494 D54 1.00853 -0.00000 0.00000 0.00000 0.00000 1.00853 D55 3.10335 -0.00000 0.00000 0.00000 0.00000 3.10335 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13114 -0.00000 0.00000 0.00000 0.00000 -1.13114 D58 0.96368 0.00000 0.00000 0.00000 0.00000 0.96368 D59 3.05349 -0.00000 0.00000 0.00000 0.00000 3.05349 D60 3.08752 0.00000 0.00000 0.00000 0.00000 3.08752 D61 -1.10084 0.00000 0.00000 0.00000 0.00000 -1.10084 D62 0.98896 0.00000 0.00000 0.00000 0.00000 0.98896 D63 2.36278 -0.00000 0.00000 -0.00001 -0.00001 2.36277 D64 -0.80735 -0.00000 0.00000 -0.00000 -0.00000 -0.80735 D65 -1.76914 -0.00000 0.00000 -0.00001 -0.00001 -1.76915 D66 1.34391 0.00000 0.00000 -0.00000 -0.00000 1.34391 D67 0.30247 -0.00000 0.00000 -0.00001 -0.00001 0.30246 D68 -2.86766 0.00000 0.00000 -0.00000 -0.00000 -2.86767 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D71 3.10397 0.00000 0.00000 -0.00000 -0.00000 3.10397 D72 -0.02269 -0.00000 0.00000 -0.00000 -0.00000 -0.02269 D73 2.86934 -0.00000 0.00000 -0.00002 -0.00002 2.86932 D74 -0.27329 -0.00000 0.00000 -0.00002 -0.00002 -0.27332 D75 -0.28796 -0.00000 0.00000 -0.00002 -0.00002 -0.28798 D76 2.85259 -0.00000 0.00000 -0.00002 -0.00002 2.85257 D77 3.13068 0.00000 0.00000 -0.00000 -0.00000 3.13068 D78 -0.02942 -0.00000 0.00000 -0.00000 -0.00000 -0.02943 D79 -0.00988 0.00000 0.00000 -0.00000 -0.00000 -0.00988 D80 3.11320 -0.00000 0.00000 -0.00000 -0.00000 3.11320 D81 -3.13382 0.00000 0.00000 0.00000 0.00000 -3.13382 D82 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D83 0.00675 0.00000 0.00000 0.00000 0.00000 0.00675 D84 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.530794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699718 2 9 0 -1.992311 10.817543 2.789941 3 9 0 2.392333 9.343756 -0.040611 4 8 0 1.083741 8.428030 4.481594 5 7 0 1.110674 11.215306 5.090257 6 7 0 2.126702 10.941887 5.936914 7 7 0 2.679279 12.653630 4.564461 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766421 4.199173 11.971753 10 6 0 3.039804 11.829204 5.581815 11 6 0 1.457594 12.233516 4.281790 12 6 0 -0.109580 10.439130 5.114535 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370220 7.119798 3.456186 16 6 0 -1.475514 7.895921 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681219 11.261765 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110651 6.362395 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016239 5.273100 10.389649 24 6 0 2.265779 5.345114 9.011978 25 6 0 1.325317 5.920488 8.171769 26 6 0 0.072417 9.645730 2.731197 27 6 0 1.188943 9.284086 1.975301 28 6 0 1.303907 9.708462 0.660228 29 6 0 0.340401 10.492299 0.044443 30 6 0 -0.778136 10.860162 0.785752 31 6 0 -0.891000 10.436038 2.100111 32 1 0 3.998003 11.886375 6.081030 33 1 0 0.798193 12.634443 3.524740 34 1 0 0.897262 7.979433 5.330463 35 1 0 -2.210775 8.980016 4.144360 36 1 0 -2.733861 7.070151 8.961174 37 1 0 -1.020721 6.775712 10.485748 38 1 0 0.630770 5.739085 11.979697 39 1 0 3.190648 4.948032 8.607393 40 1 0 1.513750 5.969313 7.105195 41 1 0 1.961279 8.671033 2.422531 42 1 0 0.463682 10.805043 -0.986290 43 1 0 -1.564405 11.471545 0.356838 44 1 0 -0.941930 11.087651 4.836920 45 1 0 -0.251063 10.115324 6.147010 46 1 0 -0.490824 6.496987 3.635827 47 1 0 -2.265869 6.520279 3.637769 48 1 0 -1.371843 7.427834 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795968 0.000000 5 N 5.447375 3.883064 5.609916 2.853087 0.000000 6 N 5.940217 5.185091 6.193173 3.086292 1.350519 7 N 7.633302 5.323898 5.678406 4.517555 2.192204 8 N 2.556038 5.270971 7.405499 2.759834 4.385851 9 N 9.349135 12.699272 13.139701 9.010132 10.180085 10 C 7.220186 5.842961 6.181290 4.074881 2.083277 11 C 6.595759 4.016521 5.282764 3.829023 1.345632 12 C 4.088675 3.015229 5.833948 2.422634 1.446395 13 C 4.036796 2.886147 4.882736 1.404176 2.500707 14 C 2.848788 3.008618 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059468 16 C 1.737146 4.234042 7.161892 2.932420 4.269137 17 C 1.714592 6.346913 9.525772 4.976481 5.928274 18 C 2.543190 6.359244 8.774848 4.071425 5.348609 19 C 8.188743 11.582811 12.240492 7.975553 9.180439 20 C 3.982807 7.642869 9.471024 4.747997 6.061515 21 C 4.699172 8.734747 10.828181 6.070646 7.055282 22 C 6.073735 9.959963 11.623370 6.957530 7.966083 23 C 6.764583 10.225698 11.202769 6.762267 8.013328 24 C 6.297176 9.316252 9.897198 5.605886 7.153553 25 C 4.981850 7.996991 8.961053 4.468054 6.129999 26 C 5.268143 2.374806 3.627136 2.359971 3.017733 27 C 6.424997 3.624295 2.348533 2.650549 3.665882 28 C 7.595488 4.078087 1.344938 4.036189 4.683276 29 C 7.844373 3.617332 2.353043 4.949957 5.155221 30 C 6.932237 2.343675 3.610296 4.800115 4.714074 31 C 5.611855 1.354363 4.068912 3.688246 3.681702 32 H 8.008386 6.917914 6.820379 4.797006 3.125481 33 H 6.775792 3.409981 5.107018 4.323312 2.135986 34 H 4.098261 4.781083 5.739778 0.978055 3.251788 35 H 2.846023 2.293182 6.231765 3.357417 4.113789 36 H 2.448536 7.257889 10.605624 6.040244 6.851770 37 H 4.423351 8.746761 11.359930 6.573338 7.305078 38 H 6.769947 10.822333 12.672196 7.978543 8.813835 39 H 7.122432 9.754844 9.733841 5.794105 7.481662 40 H 4.926476 7.376938 7.951183 3.621253 5.634083 41 H 6.560885 4.513688 2.589484 2.251415 3.783335 42 H 8.877829 4.504662 2.597954 5.994366 6.124650 43 H 7.374777 2.555546 4.510125 5.769686 5.443065 44 H 4.150115 2.316546 6.160259 3.362021 2.072114 45 H 3.497715 3.846422 6.772703 2.720712 2.044753 46 H 4.208350 4.651580 5.471095 2.631255 5.190636 47 H 3.463417 4.388636 6.572774 3.946067 5.962722 48 H 4.611392 3.467151 4.882060 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196312 11.292816 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978811 0.000000 11 C 2.203509 1.322465 5.677503 11.358561 2.087324 12 C 2.435166 3.603377 3.376509 10.048975 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946223 3.172087 10.364846 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992591 17 C 6.040684 8.045466 2.306748 7.760499 7.356302 18 C 5.254936 7.380244 1.378678 6.862403 6.562665 19 C 8.263175 10.416541 6.486573 1.163234 9.130114 20 C 5.645800 7.885285 2.462908 5.393072 6.872485 21 C 6.558005 8.809336 3.732672 4.832399 7.739393 22 C 7.283205 9.534990 4.877864 3.510335 8.358319 23 C 7.209313 9.425745 5.089825 2.592202 8.194234 24 C 6.387427 8.565383 4.252133 3.510752 7.376216 25 C 5.554389 7.757646 2.871246 4.833405 6.675347 26 C 4.022031 4.382242 4.426713 11.344538 4.658215 27 C 4.395688 4.503185 5.181387 11.507771 4.786466 28 C 5.481035 5.080226 6.530861 12.820563 5.633196 29 C 6.173672 5.529220 7.207713 13.914086 6.303696 30 C 5.914325 5.426684 6.690327 13.789431 6.206281 31 C 4.907491 4.872128 5.365872 12.571371 5.432714 32 H 2.101094 2.151207 6.372884 9.687483 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264267 5.060678 1.905897 8.162670 4.412982 35 H 5.086835 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933554 3.350827 7.717498 8.209985 37 H 6.924967 9.126968 4.073590 5.635911 8.128604 38 H 8.113086 10.343743 5.835922 3.493380 9.155648 39 H 6.647536 8.716824 4.891954 3.494457 7.518471 40 H 5.144616 7.245266 2.525594 5.647240 6.244026 41 H 4.187485 4.578697 4.923091 10.697838 4.595469 42 H 7.121455 6.255956 8.280707 14.914975 7.129187 43 H 6.711338 6.091820 7.452588 14.704127 6.973309 44 H 3.263087 3.954703 4.085540 10.978413 4.118127 45 H 2.526086 4.187405 2.767280 9.223268 3.753217 46 H 5.648325 6.986857 2.989970 9.638037 6.684665 47 H 6.643144 7.932922 3.470416 10.546627 7.753333 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214748 4.789589 4.817586 3.915574 4.672454 18 C 6.681893 4.387857 4.269906 3.670713 4.346585 19 C 10.396079 8.971876 8.927517 8.919751 9.263266 20 C 7.401570 5.369087 5.282514 4.933461 5.478185 21 C 8.388048 6.411981 6.528073 6.146231 6.768954 22 C 9.270434 7.492052 7.594608 7.344519 7.885112 23 C 9.277146 7.683346 7.628590 7.543234 7.934186 24 C 8.395114 6.839693 6.597518 6.598951 6.872905 25 C 7.416452 5.641253 5.342358 5.236999 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997857 27 C 3.753825 3.588186 2.534658 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770057 4.655053 29 C 4.715408 5.090299 4.354601 5.125926 5.093130 30 C 4.371141 4.400295 3.851730 4.424435 4.633800 31 C 3.675125 3.114061 2.564708 3.127964 3.614697 32 H 3.132323 4.461039 5.220124 6.638138 7.643813 33 H 1.081053 2.858479 3.602590 4.874224 5.926047 34 H 4.417116 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747477 5.876874 4.951727 5.671585 37 H 8.626632 6.565115 6.820524 6.312858 7.046651 38 H 10.105397 8.352783 8.556144 8.275192 8.863440 39 H 8.648272 7.296830 6.938610 7.074619 7.214778 40 H 6.871318 5.155307 4.626807 4.613650 4.791259 41 H 4.049917 3.829036 2.726347 3.862651 3.817547 42 H 5.548068 6.138614 5.438495 6.176474 6.056386 43 H 5.011818 5.081149 4.701149 5.099717 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733167 4.179261 46 H 6.092731 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514987 2.171188 1.092970 48 H 5.883207 4.241180 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452338 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762625 27 C 4.871917 7.235854 6.549788 10.518402 7.364813 28 C 6.126699 8.529247 7.902805 11.852379 8.744546 29 C 6.579275 8.992588 8.553127 12.906219 9.546101 30 C 5.875524 8.224669 7.967877 12.730215 9.097205 31 C 4.534457 6.863059 6.616154 11.491185 7.769879 32 H 6.779105 7.959121 7.076889 8.932429 7.177201 33 H 5.731346 7.622686 7.225765 11.308431 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583013 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130347 6.268556 9.751452 6.896695 42 H 7.643342 10.059209 9.629357 13.923135 10.616100 43 H 6.521970 8.787877 8.672031 13.626737 9.876211 44 H 3.379325 5.139140 5.008470 9.884913 6.130419 45 H 2.556996 3.927562 3.540470 8.132489 4.485899 46 H 2.766967 4.795896 4.187357 8.573593 5.083719 47 H 2.690369 4.482038 4.395355 9.436026 5.582103 48 H 3.436368 5.706806 5.403095 10.241339 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030517 7.921764 6.711707 27 C 8.697505 9.604557 9.358082 8.135718 7.051851 28 C 10.080746 10.987742 10.716412 9.471839 8.412636 29 C 10.846383 11.853060 11.707766 10.517475 9.376830 30 C 10.332222 11.439080 11.456816 10.361079 9.131163 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953404 8.405628 8.137997 7.374222 6.863399 33 H 9.106147 10.073641 10.139033 9.241099 8.182294 34 H 5.102327 5.998085 5.845658 4.729274 3.534898 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246780 9.039200 8.661637 7.387508 6.404974 42 H 11.923427 12.918989 12.744600 11.533592 10.414957 43 H 11.065215 12.224271 12.324733 11.274525 10.011886 44 H 7.094911 8.253654 8.566947 7.790843 6.554479 45 H 5.426256 6.526760 6.825525 6.107163 4.917446 46 H 6.440461 7.428090 7.307351 6.150502 4.919907 47 H 6.779514 7.936381 8.091958 7.127339 5.814939 48 H 7.831841 8.934886 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626019 5.614244 6.433238 7.194573 7.204484 33 H 3.176298 3.711919 4.125838 4.112278 3.624217 34 H 3.195794 3.611691 4.996598 5.879336 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302152 8.312179 9.600518 10.033457 9.220985 37 H 8.340565 9.143427 10.514074 11.166312 10.527654 38 H 10.055267 10.628571 12.014135 12.850200 12.390111 39 H 8.143796 8.172688 9.454042 10.591833 10.577457 40 H 5.892821 6.116292 7.454050 8.466898 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746290 3.997791 4.938695 4.996665 4.060856 45 H 3.463082 4.490850 5.717363 6.142741 5.438352 46 H 3.324181 3.653339 4.731683 5.436128 5.219461 47 H 4.007232 4.726326 5.636805 5.956642 5.402031 48 H 2.666371 3.192234 3.926185 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469431 0.000000 33 H 3.117038 4.163293 0.000000 34 H 4.434857 5.044021 4.993954 0.000000 35 H 2.835623 7.123660 4.774165 3.473888 0.000000 36 H 7.861266 8.764087 8.543510 5.214778 5.207965 37 H 9.150613 8.408805 9.278405 5.630681 6.818239 38 H 11.044607 9.160878 10.911475 7.021573 8.942623 39 H 9.440485 7.427983 9.520405 5.018693 8.083992 40 H 7.126381 6.498619 7.599713 2.751420 5.630538 41 H 3.369672 5.279326 4.275074 3.172777 4.523959 42 H 3.390752 7.975445 4.879344 6.933500 6.066878 43 H 2.136528 7.992423 4.119442 6.556797 4.579392 44 H 2.813773 5.156423 2.672529 3.645166 2.555725 45 H 4.109716 4.603861 3.784600 2.558795 3.023243 46 H 4.246726 7.427926 6.272342 2.645037 3.063049 47 H 4.425814 8.602360 6.839902 3.872950 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803411 10.084939 7.322882 5.424658 42 H 11.096203 12.249351 13.921518 11.566316 9.484675 43 H 9.735219 11.177712 13.144228 11.542894 9.235254 44 H 6.029991 7.106918 9.060894 8.305997 6.113331 45 H 4.832896 5.529017 7.345021 6.678306 4.606744 46 H 5.806811 6.876038 8.452961 6.377223 4.041444 47 H 5.372151 6.964944 8.865017 7.546038 5.158694 48 H 6.702962 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997115 4.539382 0.000000 45 H 4.566419 7.202120 6.090180 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904251 4.824944 48 H 3.557453 5.127822 4.538186 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525297026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 495. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2797 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000027 0.000000757 0.000000430 2 9 0.000000406 0.000001102 0.000000723 3 9 -0.000000483 0.000000261 -0.000000183 4 8 -0.000000130 -0.000000156 -0.000000058 5 7 0.000000683 -0.000000235 0.000000430 6 7 0.000000752 -0.000000522 0.000000047 7 7 0.000001293 -0.000000521 0.000000354 8 7 -0.000000208 -0.000000047 -0.000000122 9 7 -0.000000460 -0.000002073 -0.000001241 10 6 0.000001006 -0.000000848 0.000000198 11 6 0.000000903 -0.000000288 0.000000480 12 6 0.000000579 0.000000204 0.000000341 13 6 0.000000026 0.000000386 0.000000146 14 6 -0.000000206 0.000000613 0.000000179 15 6 -0.000000703 0.000000901 0.000000008 16 6 -0.000000103 0.000000620 0.000000233 17 6 -0.000000043 0.000000304 0.000000120 18 6 -0.000000088 0.000000109 -0.000000028 19 6 -0.000000094 -0.000001878 -0.000000776 20 6 -0.000000186 -0.000000472 -0.000000349 21 6 -0.000000029 -0.000000597 -0.000000346 22 6 -0.000000226 -0.000000996 -0.000000465 23 6 -0.000000361 -0.000001283 -0.000000829 24 6 -0.000000435 -0.000001128 -0.000000944 25 6 -0.000000495 -0.000000701 -0.000000576 26 6 -0.000000105 0.000000548 0.000000168 27 6 -0.000000230 0.000000297 -0.000000005 28 6 -0.000000360 0.000000506 0.000000079 29 6 -0.000000131 0.000000879 0.000000285 30 6 0.000000045 0.000001097 0.000000577 31 6 0.000000034 0.000000921 0.000000514 32 1 0.000001097 -0.000001197 0.000000028 33 1 0.000000959 0.000000213 0.000000563 34 1 -0.000000169 -0.000000170 -0.000000118 35 1 -0.000000048 0.000001011 0.000000407 36 1 0.000000029 0.000000333 0.000000174 37 1 0.000000180 -0.000000450 -0.000000086 38 1 0.000000069 -0.000001184 -0.000000468 39 1 -0.000000601 -0.000001371 -0.000000975 40 1 -0.000000515 -0.000000609 -0.000000570 41 1 -0.000000407 0.000000019 -0.000000215 42 1 -0.000000213 0.000001017 0.000000346 43 1 0.000000175 0.000001412 0.000000742 44 1 0.000000668 0.000000513 0.000000591 45 1 0.000000566 0.000000059 0.000000316 46 1 -0.000000857 0.000000550 -0.000000209 47 1 -0.000000856 0.000001088 0.000000037 48 1 -0.000000756 0.000001010 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000053 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= -6.82D-12 DEPred=-8.53D-12 R= 8.00D-01 Trust test= 8.00D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00188 0.00255 0.00307 0.00401 0.00531 Eigenvalues --- 0.00798 0.00939 0.01184 0.01391 0.01620 Eigenvalues --- 0.01797 0.01909 0.02038 0.02068 0.02082 Eigenvalues --- 0.02128 0.02138 0.02172 0.02179 0.02184 Eigenvalues --- 0.02185 0.02202 0.02209 0.02215 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02400 Eigenvalues --- 0.02485 0.02506 0.03105 0.04616 0.04624 Eigenvalues --- 0.04875 0.05094 0.05431 0.05541 0.05581 Eigenvalues --- 0.05738 0.05963 0.06566 0.06676 0.07090 Eigenvalues --- 0.07458 0.08516 0.08569 0.09779 0.12612 Eigenvalues --- 0.14948 0.15524 0.15795 0.15882 0.15954 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16080 0.16161 0.16874 0.18323 Eigenvalues --- 0.18875 0.19355 0.20647 0.22016 0.22093 Eigenvalues --- 0.22452 0.22914 0.23208 0.23377 0.23873 Eigenvalues --- 0.24148 0.24553 0.24724 0.24910 0.24964 Eigenvalues --- 0.25080 0.25200 0.25795 0.25979 0.27070 Eigenvalues --- 0.27594 0.29124 0.29434 0.29620 0.31049 Eigenvalues --- 0.32140 0.33467 0.34418 0.34486 0.34537 Eigenvalues --- 0.34616 0.34730 0.34812 0.35028 0.35327 Eigenvalues --- 0.35414 0.35460 0.35477 0.35493 0.35503 Eigenvalues --- 0.35682 0.35889 0.35971 0.36387 0.36658 Eigenvalues --- 0.39805 0.40110 0.40967 0.41742 0.42319 Eigenvalues --- 0.42877 0.43965 0.45372 0.45666 0.46566 Eigenvalues --- 0.46782 0.46839 0.47354 0.47563 0.47803 Eigenvalues --- 0.47999 0.48216 0.49140 0.51269 0.52038 Eigenvalues --- 0.52404 0.53667 0.54587 0.56177 0.59275 Eigenvalues --- 0.62828 0.67566 1.25855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.91676561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87636364D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 -0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00001 -0.00001 3.11671 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.843653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699718 2 9 0 -1.992312 10.817551 2.789944 3 9 0 2.392315 9.343738 -0.040623 4 8 0 1.083738 8.428034 4.481595 5 7 0 1.110685 11.215302 5.090258 6 7 0 2.126696 10.941884 5.936936 7 7 0 2.679318 12.653594 4.564460 8 7 0 -0.489481 7.380068 6.492422 9 7 0 3.766431 4.199190 11.971753 10 6 0 3.039815 11.829184 5.581835 11 6 0 1.457632 12.233491 4.281776 12 6 0 -0.109578 10.439139 5.114530 13 6 0 -0.053059 9.196334 4.183066 14 6 0 -1.352617 8.344863 4.380032 15 6 0 -1.370230 7.119807 3.456190 16 6 0 -1.475517 7.895930 5.810567 17 6 0 -2.183675 7.277716 8.054574 18 6 0 -0.864121 7.030266 7.772279 19 6 0 2.981151 4.681234 11.261765 20 6 0 0.123519 6.433294 8.681888 21 6 0 -0.110674 6.362349 10.063643 22 6 0 0.819954 5.786389 10.912733 23 6 0 2.016244 5.273110 10.389650 24 6 0 2.265806 5.345174 9.011985 25 6 0 1.325341 5.920544 8.171776 26 6 0 0.072412 9.645731 2.731194 27 6 0 1.188933 9.284079 1.975295 28 6 0 1.303894 9.708451 0.660220 29 6 0 0.340388 10.492290 0.044437 30 6 0 -0.778144 10.860160 0.785749 31 6 0 -0.891005 10.436040 2.100110 32 1 0 3.998007 11.886351 6.081065 33 1 0 0.798249 12.634412 3.524708 34 1 0 0.897259 7.979440 5.330465 35 1 0 -2.210778 8.980028 4.144366 36 1 0 -2.733869 7.070135 8.961169 37 1 0 -1.020765 6.775622 10.485739 38 1 0 0.630731 5.739003 11.979686 39 1 0 3.190695 4.948133 8.607404 40 1 0 1.513792 5.969406 7.105207 41 1 0 1.961268 8.671024 2.422523 42 1 0 0.463666 10.805031 -0.986298 43 1 0 -1.564412 11.471546 0.356837 44 1 0 -0.941920 11.087668 4.836909 45 1 0 -0.251070 10.115337 6.147005 46 1 0 -0.490835 6.496994 3.635829 47 1 0 -2.265880 6.520290 3.637777 48 1 0 -1.371856 7.427843 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246593 4.795971 0.000000 5 N 5.447388 3.883070 5.609925 2.853079 0.000000 6 N 5.940215 5.185098 6.193209 3.086296 1.350518 7 N 7.633317 5.323916 5.678407 4.517533 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385842 9 N 9.349136 12.699269 13.139701 9.010130 10.180068 10 C 7.220189 5.842975 6.181321 4.074873 2.083277 11 C 6.595781 4.016536 5.282749 3.828999 1.345632 12 C 4.088691 3.015225 5.833950 2.422633 1.446395 13 C 4.036802 2.886145 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879154 2.439889 3.848597 15 C 3.715503 3.808436 5.597349 2.963928 5.059466 16 C 1.737145 4.234042 7.161891 2.932419 4.269135 17 C 1.714591 6.346919 9.525772 4.976484 5.928285 18 C 2.543190 6.359246 8.774848 4.071427 5.348609 19 C 8.188745 11.582810 12.240492 7.975550 9.180425 20 C 3.982807 7.642870 9.471025 4.747997 6.061510 21 C 4.699171 8.734763 10.828195 6.070662 7.055312 22 C 6.073734 9.959976 11.623383 6.957543 7.966105 23 C 6.764584 10.225697 11.202768 6.762265 8.013316 24 C 6.297178 9.316237 9.897182 5.605867 7.153506 25 C 4.981852 7.996976 8.961037 4.468033 6.129951 26 C 5.268147 2.374805 3.627136 2.359972 3.017739 27 C 6.424998 3.624294 2.348533 2.650551 3.665889 28 C 7.595488 4.078087 1.344938 4.036191 4.683285 29 C 7.844374 3.617332 2.353043 4.949959 5.155232 30 C 6.932240 2.343675 3.610296 4.800116 4.714085 31 C 5.611860 1.354363 4.068912 3.688247 3.681710 32 H 8.008383 6.917928 6.820424 4.797002 3.125481 33 H 6.775824 3.409998 5.106972 4.323281 2.135986 34 H 4.098262 4.781081 5.739780 0.978055 3.251777 35 H 2.846025 2.293181 6.231763 3.357417 4.113790 36 H 2.448535 7.257896 10.605624 6.040247 6.851785 37 H 4.423350 8.746792 11.359957 6.573367 7.305139 38 H 6.769945 10.822355 12.672218 7.978563 8.813876 39 H 7.122435 9.754818 9.733813 5.794073 7.481588 40 H 4.926480 7.376908 7.951151 3.621207 5.633999 41 H 6.560885 4.513687 2.589484 2.251418 3.783338 42 H 8.877830 4.504662 2.597954 5.994368 6.124662 43 H 7.374780 2.555546 4.510125 5.769687 5.443076 44 H 4.150144 2.316539 6.160254 3.362021 2.072115 45 H 3.497726 3.846412 6.772708 2.720716 2.044752 46 H 4.208340 4.651577 5.471087 2.631257 5.190631 47 H 3.463402 4.388635 6.572767 3.946068 5.962720 48 H 4.611384 3.467149 4.882054 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454153 6.447356 0.000000 9 N 9.196286 11.292774 7.632421 0.000000 10 C 1.321811 1.358183 5.751498 9.978769 0.000000 11 C 2.203508 1.322465 5.677492 11.358534 2.087324 12 C 2.435165 3.603378 3.376511 10.048976 3.474087 13 C 3.297627 4.423121 2.970254 10.011174 4.295850 14 C 4.612384 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946215 3.172090 10.364849 6.793018 16 C 4.719083 6.438230 1.305107 8.894050 5.992581 17 C 6.040680 8.045475 2.306748 7.760501 7.356300 18 C 5.254924 7.380236 1.378678 6.862404 6.562650 19 C 8.263150 10.416503 6.486574 1.163234 9.130073 20 C 5.645783 7.885268 2.462908 5.393073 6.872462 21 C 6.558024 8.809361 3.732676 4.832399 7.739410 22 C 7.283217 9.535004 4.877867 3.510336 8.358326 23 C 7.209290 9.425712 5.089825 2.592202 8.194198 24 C 6.387366 8.565306 4.252129 3.510752 7.376137 25 C 5.554326 7.757574 2.871241 4.833405 6.675271 26 C 4.022049 4.382245 4.426712 11.344537 4.658230 27 C 4.395716 4.503183 5.181387 11.507770 4.786487 28 C 5.481067 5.080231 6.530860 12.820563 5.633225 29 C 6.173701 5.529235 7.207712 13.914085 6.303727 30 C 5.914347 5.426703 6.690327 13.789430 6.206308 31 C 4.907507 4.872142 5.365872 12.571370 5.432734 32 H 2.101094 2.151207 6.372860 9.687429 1.081956 33 H 3.232378 2.149390 6.170389 12.301043 3.147187 34 H 3.264261 5.060653 1.905896 8.162668 4.412965 35 H 5.086832 6.130628 3.322062 10.947667 6.144325 36 H 6.910970 8.933569 3.350827 7.717502 8.209986 37 H 6.925017 9.127032 4.073598 5.635910 8.128657 38 H 8.113119 10.343783 5.835927 3.493380 9.155680 39 H 6.647446 8.716709 4.891948 3.494458 7.518356 40 H 5.144517 7.245152 2.525585 5.647240 6.243910 41 H 4.187514 4.578685 4.923090 10.697837 4.595485 42 H 7.121486 6.255974 8.280706 14.914975 7.129222 43 H 6.711358 6.091845 7.452587 14.704126 6.973336 44 H 3.263084 3.954709 4.085549 10.978419 4.118128 45 H 2.526079 4.187406 2.767282 9.223275 3.753213 46 H 5.648328 6.986841 2.989974 9.638042 6.684659 47 H 6.643143 7.932915 3.470418 10.546631 7.753329 48 H 6.086305 6.954973 4.179108 11.326750 6.993504 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393561 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901539 3.918839 2.564225 1.534457 0.000000 16 C 5.454814 2.969540 2.522538 1.504352 2.481238 17 C 7.214765 4.789607 4.817592 3.915574 4.672447 18 C 6.681894 4.387868 4.269909 3.670713 4.346583 19 C 10.396055 8.971877 8.927516 8.919752 9.263269 20 C 7.401563 5.369095 5.282516 4.933461 5.478185 21 C 8.388080 6.412015 6.528092 6.146236 6.768948 22 C 9.270455 7.492080 7.594623 7.344524 7.885108 23 C 9.277126 7.683350 7.628590 7.543235 7.934189 24 C 8.395054 6.839670 6.597502 6.598948 6.872913 25 C 7.416395 5.641228 5.342340 5.236994 5.562471 26 C 3.319585 2.518513 1.525002 2.538037 2.997854 27 C 3.753810 3.588188 2.534659 3.622757 3.664211 28 C 4.417593 4.729977 3.809728 4.770055 4.655048 29 C 4.715407 5.090299 4.354601 5.125924 5.093125 30 C 4.371148 4.400293 3.851730 4.424433 4.633796 31 C 3.675131 3.114059 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638134 7.643813 33 H 1.081053 2.858480 3.602575 4.874222 5.926033 34 H 4.417094 2.666546 1.923658 2.469575 3.064862 35 H 4.905215 2.735920 2.168879 1.093349 2.154189 36 H 8.131768 5.747497 5.876881 4.951727 5.671575 37 H 8.626700 6.565174 6.820557 6.312868 7.046641 38 H 10.105442 8.352826 8.556167 8.275199 8.863433 39 H 8.648179 7.296788 6.938582 7.074612 7.214791 40 H 6.871221 5.155254 4.626770 4.613641 4.791277 41 H 4.049894 3.829038 2.726348 3.862650 3.817542 42 H 5.548069 6.138614 5.438495 6.176472 6.056381 43 H 5.011832 5.081146 4.701149 5.099716 5.346151 44 H 2.716420 1.091080 2.189687 2.810762 4.223003 45 H 3.299290 1.091271 2.177345 2.733163 4.179259 46 H 6.092714 4.227578 2.788826 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171188 1.092970 48 H 5.883198 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028463 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327683 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162002 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247863 5.755892 10.289686 6.762627 27 C 4.871916 7.235856 6.549789 10.518402 7.364814 28 C 6.126698 8.529248 7.902806 11.852378 8.744547 29 C 6.579275 8.992590 8.553129 12.906218 9.546102 30 C 5.875524 8.224672 7.967878 12.730214 9.097206 31 C 4.534457 6.863064 6.616156 11.491184 7.769880 32 H 6.779092 7.959111 7.076867 8.932377 7.177170 33 H 5.731350 7.622713 7.225773 11.308411 8.093555 34 H 2.422300 4.171971 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333222 9.802710 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741354 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634031 2.675963 3.408639 40 H 3.784648 4.035372 2.687914 4.592331 2.152667 41 H 4.887853 7.130348 6.268557 9.751451 6.896696 42 H 7.643341 10.059211 9.629358 13.923134 10.616101 43 H 6.521970 8.787881 8.672033 13.626736 9.876212 44 H 3.379338 5.139169 5.008489 9.884921 6.130434 45 H 2.556996 3.927579 3.540482 8.132497 4.485911 46 H 2.766967 4.795888 4.187355 8.573598 5.083719 47 H 2.690367 4.482024 4.395351 9.436029 5.582101 48 H 3.436368 5.706799 5.403094 10.241343 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036101 9.076944 9.030517 7.921749 6.711690 27 C 8.697521 9.604571 9.358082 8.135702 7.051834 28 C 10.080762 10.987756 10.716412 9.471823 8.412620 29 C 10.846399 11.853073 11.707765 10.517460 9.376814 30 C 10.332238 11.439094 11.456816 10.361065 9.131147 31 C 8.978960 10.109844 10.189426 9.146386 7.884607 32 H 7.953413 8.405627 8.137951 7.374131 6.863314 33 H 9.106184 10.073669 10.139019 9.241046 8.182243 34 H 5.102342 5.998097 5.845657 4.729257 3.534878 35 H 6.804448 8.074370 8.403125 7.546236 6.171273 36 H 2.932160 4.252794 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246796 9.039214 8.661637 7.387492 6.404956 42 H 11.923442 12.919002 12.744600 11.533577 10.414942 43 H 11.065231 12.224285 12.324732 11.274510 10.011871 44 H 7.094953 8.253689 8.566956 7.790828 6.554463 45 H 5.426296 6.526794 6.825534 6.107146 4.917425 46 H 6.440454 7.428086 7.307355 6.150513 4.919919 47 H 6.779499 7.936369 8.091960 7.127354 5.814955 48 H 7.831837 8.934884 8.934870 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626039 5.614273 6.433277 7.194614 7.204516 33 H 3.176275 3.711879 4.125799 4.112252 3.624208 34 H 3.195795 3.611693 4.996600 5.879338 5.635598 35 H 2.766437 4.044175 5.002278 5.060119 4.107024 36 H 7.302157 8.312181 9.600520 10.033460 9.220989 37 H 8.340596 9.143456 10.514102 11.166341 10.527684 38 H 10.055289 10.628593 12.014157 12.850222 12.390133 39 H 8.143768 8.172659 9.454014 10.591805 10.577430 40 H 5.892787 6.116257 7.454018 8.466868 8.313122 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746286 3.997787 4.938689 4.996657 4.060847 45 H 3.463082 4.490853 5.717366 6.142740 5.438348 46 H 3.324177 3.653332 4.731676 5.436122 5.219456 47 H 4.007229 4.726321 5.636799 5.956636 5.402027 48 H 2.666368 3.192229 3.926178 4.231801 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469454 0.000000 33 H 3.117033 4.163293 0.000000 34 H 4.434857 5.044005 4.993929 0.000000 35 H 2.835622 7.123659 4.774174 3.473888 0.000000 36 H 7.861271 8.764079 8.543544 5.214780 5.207965 37 H 9.150643 8.408851 9.278480 5.630706 6.818251 38 H 11.044630 9.160904 10.911525 7.021591 8.942631 39 H 9.440459 7.427853 9.520319 5.018665 8.083984 40 H 7.126350 6.498495 7.599624 2.751375 5.630528 41 H 3.369672 5.279352 4.275029 3.172779 4.523958 42 H 3.390752 7.975490 4.879319 6.933502 6.066877 43 H 2.136528 7.992456 4.119446 6.556798 4.579391 44 H 2.813766 5.156423 2.672541 3.645168 2.555731 45 H 4.109711 4.603856 3.784607 2.558799 3.023234 46 H 4.246722 7.427923 6.272319 2.645041 3.063049 47 H 4.425811 8.602357 6.839895 3.872952 2.511968 48 H 3.061886 7.887113 5.750234 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312094 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303055 4.960268 4.307108 0.000000 40 H 4.764328 4.301391 4.959176 2.472164 0.000000 41 H 8.207378 8.803439 10.084961 7.322852 5.424621 42 H 11.096205 12.249380 13.921540 11.566289 9.484645 43 H 9.735223 11.177742 13.144250 11.542868 9.235225 44 H 6.030022 7.106985 9.060944 8.305963 6.113289 45 H 4.832915 5.529082 7.345069 6.678271 4.606695 46 H 5.806801 6.876026 8.452953 6.377240 4.041468 47 H 5.372135 6.964919 8.864999 7.546064 5.158727 48 H 6.702953 8.111821 9.923880 8.087078 5.702593 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997107 4.539373 0.000000 45 H 4.566426 7.202119 6.090173 1.771737 0.000000 46 H 3.494471 6.390172 6.053967 4.766587 4.410884 47 H 4.896048 6.869606 5.980933 4.904256 4.824940 48 H 3.557448 5.127815 4.538181 4.413581 4.739239 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1526676352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000030 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000047 0.000000806 0.000000356 2 9 0.000000238 0.000001170 0.000000666 3 9 -0.000000540 0.000000295 -0.000000149 4 8 -0.000000143 0.000000024 -0.000000381 5 7 0.000000750 -0.000000101 0.000000155 6 7 0.000000963 -0.000000679 0.000000375 7 7 0.000000932 -0.000000640 0.000000257 8 7 -0.000000316 0.000000257 -0.000000099 9 7 -0.000000420 -0.000002089 -0.000001206 10 6 0.000000961 -0.000000889 0.000000114 11 6 0.000001066 0.000000060 0.000000534 12 6 0.000000523 0.000000030 0.000000352 13 6 0.000000054 0.000000418 0.000000173 14 6 -0.000000219 0.000000675 0.000000251 15 6 -0.000000694 0.000000788 0.000000032 16 6 -0.000000043 0.000000339 0.000000043 17 6 0.000000002 0.000000428 0.000000105 18 6 -0.000000151 -0.000000204 0.000000015 19 6 -0.000000397 -0.000001728 -0.000001042 20 6 -0.000000164 -0.000000442 -0.000000255 21 6 0.000000005 -0.000000637 -0.000000356 22 6 0.000000115 -0.000001078 -0.000000580 23 6 -0.000000375 -0.000001277 -0.000000735 24 6 -0.000000526 -0.000001182 -0.000000721 25 6 -0.000000347 -0.000000766 -0.000000507 26 6 0.000000034 0.000000475 0.000000295 27 6 -0.000000248 0.000000314 -0.000000014 28 6 -0.000000336 0.000000479 0.000000098 29 6 -0.000000159 0.000000894 0.000000337 30 6 0.000000081 0.000001092 0.000000488 31 6 0.000000126 0.000000958 0.000000451 32 1 0.000001094 -0.000001211 0.000000028 33 1 0.000000977 0.000000151 0.000000652 34 1 -0.000000252 -0.000000179 -0.000000037 35 1 -0.000000037 0.000000998 0.000000449 36 1 0.000000095 0.000000364 0.000000221 37 1 0.000000168 -0.000000370 -0.000000095 38 1 0.000000090 -0.000001139 -0.000000511 39 1 -0.000000666 -0.000001396 -0.000000964 40 1 -0.000000572 -0.000000652 -0.000000598 41 1 -0.000000357 -0.000000005 -0.000000188 42 1 -0.000000209 0.000001006 0.000000374 43 1 0.000000175 0.000001405 0.000000756 44 1 0.000000708 0.000000484 0.000000575 45 1 0.000000585 0.000000100 0.000000406 46 1 -0.000000883 0.000000558 -0.000000226 47 1 -0.000000878 0.000001066 0.000000029 48 1 -0.000000763 0.000001029 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000629 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 0.000000059 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= -1.41D-11 DEPred=-1.84D-11 R= 7.65D-01 Trust test= 7.65D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00268 0.00303 0.00403 0.00501 Eigenvalues --- 0.00802 0.00945 0.01209 0.01379 0.01623 Eigenvalues --- 0.01797 0.01912 0.02040 0.02068 0.02081 Eigenvalues --- 0.02128 0.02139 0.02172 0.02179 0.02183 Eigenvalues --- 0.02185 0.02202 0.02209 0.02215 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02295 0.02401 Eigenvalues --- 0.02485 0.02506 0.03116 0.04620 0.04625 Eigenvalues --- 0.04922 0.05104 0.05426 0.05542 0.05583 Eigenvalues --- 0.05735 0.05988 0.06576 0.06680 0.07087 Eigenvalues --- 0.07453 0.08503 0.08569 0.09802 0.12603 Eigenvalues --- 0.14928 0.15529 0.15804 0.15888 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16083 0.16156 0.16865 0.18419 Eigenvalues --- 0.18873 0.19344 0.20700 0.22026 0.22140 Eigenvalues --- 0.22512 0.22917 0.23190 0.23370 0.23867 Eigenvalues --- 0.24133 0.24582 0.24726 0.24906 0.24964 Eigenvalues --- 0.25081 0.25184 0.25792 0.25988 0.27084 Eigenvalues --- 0.27571 0.29090 0.29432 0.29650 0.31044 Eigenvalues --- 0.32158 0.33453 0.34434 0.34488 0.34538 Eigenvalues --- 0.34633 0.34725 0.34813 0.35027 0.35328 Eigenvalues --- 0.35414 0.35460 0.35477 0.35495 0.35503 Eigenvalues --- 0.35684 0.35886 0.35970 0.36402 0.36656 Eigenvalues --- 0.39812 0.40117 0.40937 0.41745 0.42328 Eigenvalues --- 0.42883 0.44011 0.45367 0.45740 0.46571 Eigenvalues --- 0.46790 0.46833 0.47358 0.47559 0.47809 Eigenvalues --- 0.48004 0.48225 0.49183 0.51327 0.52031 Eigenvalues --- 0.52370 0.53661 0.54549 0.56145 0.59275 Eigenvalues --- 0.62819 0.67595 1.25885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.95602083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83333997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55938 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 -0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.108923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789941 3 9 0 2.392334 9.343757 -0.040611 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110673 11.215307 5.090257 6 7 0 2.126703 10.941887 5.936913 7 7 0 2.679277 12.653632 4.564462 8 7 0 -0.489480 7.380056 6.492417 9 7 0 3.766420 4.199171 11.971754 10 6 0 3.039803 11.829206 5.581814 11 6 0 1.457592 12.233518 4.281790 12 6 0 -0.109580 10.439129 5.114535 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352613 8.344853 4.380028 15 6 0 -1.370220 7.119797 3.456186 16 6 0 -1.475514 7.895920 5.810562 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030264 7.772278 19 6 0 2.981142 4.681218 11.261766 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110649 6.362397 10.063648 22 6 0 0.819975 5.786435 10.912739 23 6 0 2.016238 5.273099 10.389650 24 6 0 2.265777 5.345111 9.011978 25 6 0 1.325315 5.920485 8.171769 26 6 0 0.072418 9.645730 2.731197 27 6 0 1.188944 9.284086 1.975301 28 6 0 1.303908 9.708463 0.660228 29 6 0 0.340401 10.492299 0.044443 30 6 0 -0.778136 10.860162 0.785752 31 6 0 -0.890999 10.436038 2.100111 32 1 0 3.998002 11.886377 6.081028 33 1 0 0.798190 12.634445 3.524742 34 1 0 0.897262 7.979432 5.330462 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733860 7.070152 8.961174 37 1 0 -1.020718 6.775717 10.485748 38 1 0 0.630772 5.739090 11.979698 39 1 0 3.190646 4.948026 8.607393 40 1 0 1.513748 5.969308 7.105194 41 1 0 1.961280 8.671033 2.422530 42 1 0 0.463682 10.805043 -0.986290 43 1 0 -1.564405 11.471545 0.356838 44 1 0 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6.346913 9.525772 4.976481 5.928274 18 C 2.543190 6.359243 8.774848 4.071425 5.348609 19 C 8.188743 11.582812 12.240494 7.975553 9.180441 20 C 3.982807 7.642869 9.471025 4.747997 6.061515 21 C 4.699172 8.734746 10.828180 6.070645 7.055280 22 C 6.073735 9.959962 11.623370 6.957530 7.966082 23 C 6.764583 10.225698 11.202769 6.762267 8.013329 24 C 6.297176 9.316253 9.897199 5.605887 7.153556 25 C 4.981850 7.996992 8.961054 4.468056 6.130002 26 C 5.268143 2.374806 3.627136 2.359971 3.017733 27 C 6.424996 3.624295 2.348533 2.650549 3.665882 28 C 7.595488 4.078087 1.344938 4.036189 4.683276 29 C 7.844373 3.617332 2.353043 4.949957 5.155220 30 C 6.932237 2.343675 3.610296 4.800115 4.714074 31 C 5.611855 1.354363 4.068912 3.688246 3.681701 32 H 8.008387 6.917913 6.820378 4.797007 3.125481 33 H 6.775791 3.409979 5.107021 4.323313 2.135986 34 H 4.098261 4.781083 5.739778 0.978055 3.251788 35 H 2.846023 2.293182 6.231765 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040244 6.851770 37 H 4.423352 8.746759 11.359929 6.573336 7.305074 38 H 6.769947 10.822332 12.672195 7.978542 8.813833 39 H 7.122432 9.754845 9.733844 5.794107 7.481667 40 H 4.926476 7.376940 7.951186 3.621256 5.634088 41 H 6.560885 4.513688 2.589484 2.251415 3.783335 42 H 8.877829 4.504662 2.597954 5.994366 6.124650 43 H 7.374776 2.555545 4.510125 5.769686 5.443064 44 H 4.150114 2.316546 6.160260 3.362021 2.072114 45 H 3.497714 3.846423 6.772703 2.720711 2.044753 46 H 4.208350 4.651580 5.471096 2.631256 5.190636 47 H 3.463417 4.388637 6.572774 3.946067 5.962722 48 H 4.611392 3.467151 4.882060 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454170 6.447374 0.000000 9 N 9.196314 11.292819 7.632421 0.000000 10 C 1.321811 1.358183 5.751519 9.978815 0.000000 11 C 2.203509 1.322465 5.677504 11.358563 2.087323 12 C 2.435166 3.603377 3.376509 10.048976 3.474087 13 C 3.297621 4.423128 2.970254 10.011175 4.295849 14 C 4.612387 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364846 6.793020 16 C 4.719093 6.438236 1.305107 8.894049 5.992591 17 C 6.040685 8.045466 2.306748 7.760498 7.356303 18 C 5.254937 7.380244 1.378678 6.862403 6.562666 19 C 8.263177 10.416544 6.486573 1.163234 9.130117 20 C 5.645801 7.885287 2.462908 5.393072 6.872487 21 C 6.558004 8.809335 3.732672 4.832399 7.739392 22 C 7.283204 9.534990 4.877864 3.510335 8.358318 23 C 7.209315 9.425747 5.089825 2.592202 8.194237 24 C 6.387431 8.565388 4.252133 3.510752 7.376221 25 C 5.554393 7.757651 2.871246 4.833405 6.675352 26 C 4.022030 4.382243 4.426713 11.344539 4.658214 27 C 4.395687 4.503187 5.181388 11.507772 4.786465 28 C 5.481034 5.080227 6.530861 12.820565 5.633195 29 C 6.173670 5.529220 7.207713 13.914087 6.303695 30 C 5.914324 5.426683 6.690328 13.789432 6.206280 31 C 4.907490 4.872127 5.365872 12.571372 5.432714 32 H 2.101094 2.151207 6.372885 9.687487 1.081956 33 H 3.232378 2.149389 6.170396 12.301067 3.147187 34 H 3.264268 5.060680 1.905897 8.162671 4.412983 35 H 5.086835 6.130624 3.322062 10.947667 6.144324 36 H 6.910974 8.933554 3.350827 7.717497 8.209986 37 H 6.924964 9.126964 4.073590 5.635911 8.128601 38 H 8.113085 10.343741 5.835922 3.493380 9.155646 39 H 6.647541 8.716832 4.891955 3.494457 7.518479 40 H 5.144622 7.245273 2.525595 5.647240 6.244033 41 H 4.187484 4.578699 4.923091 10.697839 4.595469 42 H 7.121454 6.255956 8.280707 14.914976 7.129186 43 H 6.711337 6.091819 7.452588 14.704128 6.973307 44 H 3.263087 3.954703 4.085539 10.978413 4.118127 45 H 2.526087 4.187405 2.767279 9.223268 3.753217 46 H 5.648326 6.986858 2.989970 9.638037 6.684666 47 H 6.643144 7.932922 3.470416 10.546627 7.753333 48 H 6.086296 6.954978 4.179105 11.326746 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534457 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214747 4.789589 4.817586 3.915574 4.672455 18 C 6.681893 4.387857 4.269906 3.670713 4.346586 19 C 10.396081 8.971876 8.927517 8.919752 9.263266 20 C 7.401571 5.369086 5.282514 4.933461 5.478185 21 C 8.388046 6.411979 6.528072 6.146230 6.768954 22 C 9.270432 7.492050 7.594607 7.344519 7.885113 23 C 9.277147 7.683346 7.628590 7.543234 7.934187 24 C 8.395117 6.839694 6.597519 6.598952 6.872905 25 C 7.416456 5.641254 5.342359 5.236999 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588186 2.534658 3.622759 3.664217 28 C 4.417605 4.729976 3.809727 4.770057 4.655054 29 C 4.715408 5.090299 4.354601 5.125926 5.093131 30 C 4.371141 4.400295 3.851731 4.424435 4.633800 31 C 3.675125 3.114061 2.564708 3.127964 3.614697 32 H 3.132323 4.461039 5.220124 6.638138 7.643814 33 H 1.081053 2.858479 3.602591 4.874225 5.926048 34 H 4.417118 2.666546 1.923658 2.469574 3.064859 35 H 4.905209 2.735922 2.168879 1.093349 2.154189 36 H 8.131744 5.747477 5.876874 4.951728 5.671585 37 H 8.626628 6.565112 6.820522 6.312857 7.046651 38 H 10.105394 8.352781 8.556143 8.275192 8.863441 39 H 8.648277 7.296832 6.938612 7.074620 7.214778 40 H 6.871324 5.155310 4.626810 4.613651 4.791259 41 H 4.049919 3.829036 2.726347 3.862651 3.817547 42 H 5.548069 6.138614 5.438495 6.176474 6.056387 43 H 5.011818 5.081149 4.701149 5.099717 5.346155 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733167 4.179261 46 H 6.092733 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514987 2.171188 1.092970 48 H 5.883208 4.241180 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545535 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755889 10.289687 6.762626 27 C 4.871917 7.235854 6.549788 10.518403 7.364813 28 C 6.126699 8.529247 7.902806 11.852380 8.744546 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875524 8.224669 7.967876 12.730215 9.097205 31 C 4.534457 6.863059 6.616154 11.491185 7.769879 32 H 6.779106 7.959122 7.076891 8.932433 7.177203 33 H 5.731345 7.622685 7.225765 11.308432 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187519 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130347 6.268556 9.751453 6.896695 42 H 7.643342 10.059209 9.629357 13.923136 10.616100 43 H 6.521970 8.787877 8.672031 13.626738 9.876211 44 H 3.379324 5.139139 5.008469 9.884913 6.130418 45 H 2.556996 3.927562 3.540470 8.132489 4.485899 46 H 2.766967 4.795896 4.187357 8.573594 5.083720 47 H 2.690369 4.482038 4.395356 9.436026 5.582103 48 H 3.436368 5.706806 5.403095 10.241339 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076929 9.030517 7.921766 6.711708 27 C 8.697504 9.604557 9.358082 8.135719 7.051853 28 C 10.080746 10.987742 10.716413 9.471840 8.412638 29 C 10.846383 11.853059 11.707766 10.517477 9.376831 30 C 10.332221 11.439079 11.456817 10.361081 9.131164 31 C 8.978943 10.109829 10.189426 9.146402 7.884624 32 H 7.953404 8.405628 8.138001 7.374228 6.863404 33 H 9.106145 10.073640 10.139034 9.241102 8.182297 34 H 5.102327 5.998085 5.845658 4.729275 3.534899 35 H 6.804442 8.074364 8.403125 7.546241 6.171279 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246780 9.039200 8.661638 7.387510 6.404975 42 H 11.923426 12.918989 12.744600 11.533593 10.414958 43 H 11.065214 12.224270 12.324733 11.274526 10.011887 44 H 7.094908 8.253652 8.566946 7.790844 6.554480 45 H 5.426253 6.526758 6.825524 6.107164 4.917447 46 H 6.440461 7.428091 7.307352 6.150502 4.919907 47 H 6.779515 7.936382 8.091958 7.127339 5.814938 48 H 7.831841 8.934887 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626019 5.614243 6.433236 7.194572 7.204482 33 H 3.176299 3.711922 4.125841 4.112279 3.624217 34 H 3.195794 3.611691 4.996598 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302152 8.312179 9.600518 10.033457 9.220985 37 H 8.340563 9.143426 10.514073 11.166310 10.527652 38 H 10.055266 10.628570 12.014134 12.850199 12.390110 39 H 8.143798 8.172691 9.454045 10.591835 10.577459 40 H 5.892824 6.116295 7.454053 8.466901 8.313155 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746291 3.997792 4.938695 4.996665 4.060856 45 H 3.463082 4.490850 5.717363 6.142741 5.438353 46 H 3.324182 3.653340 4.731683 5.436129 5.219461 47 H 4.007232 4.726327 5.636805 5.956642 5.402031 48 H 2.666371 3.192234 3.926185 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469430 0.000000 33 H 3.117038 4.163293 0.000000 34 H 4.434857 5.044022 4.993955 0.000000 35 H 2.835623 7.123660 4.774164 3.473888 0.000000 36 H 7.861266 8.764088 8.543508 5.214778 5.207965 37 H 9.150611 8.408802 9.278401 5.630679 6.818238 38 H 11.044606 9.160877 10.911472 7.021572 8.942623 39 H 9.440488 7.427992 9.520411 5.018695 8.083993 40 H 7.126383 6.498627 7.599718 2.751423 5.630539 41 H 3.369672 5.279326 4.275077 3.172777 4.523959 42 H 3.390752 7.975443 4.879346 6.933500 6.066878 43 H 2.136528 7.992422 4.119442 6.556797 4.579392 44 H 2.813773 5.156423 2.672528 3.645166 2.555725 45 H 4.109716 4.603861 3.784600 2.558795 3.023243 46 H 4.246727 7.427927 6.272344 2.645037 3.063049 47 H 4.425814 8.602361 6.839903 3.872950 2.511967 48 H 3.061890 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207376 8.803409 10.084939 7.322885 5.424661 42 H 11.096203 12.249350 13.921517 11.566319 9.484677 43 H 9.735218 11.177710 13.144227 11.542896 9.235256 44 H 6.029989 7.106914 9.060891 8.306000 6.113334 45 H 4.832895 5.529013 7.345018 6.678308 4.606747 46 H 5.806811 6.876038 8.452962 6.377222 4.041443 47 H 5.372152 6.964946 8.865019 7.546038 5.158692 48 H 6.702962 8.111827 9.923885 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483074 5.997116 4.539382 0.000000 45 H 4.566419 7.202120 6.090180 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410883 47 H 4.896053 6.869613 5.980937 4.904250 4.824944 48 H 3.557453 5.127822 4.538186 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524587414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000031 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3256 381. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000080 0.000000741 0.000000469 2 9 0.000000431 0.000001084 0.000000711 3 9 -0.000000465 0.000000254 -0.000000194 4 8 -0.000000079 -0.000000176 -0.000000095 5 7 0.000000617 -0.000000270 0.000000443 6 7 0.000000784 -0.000000556 0.000000108 7 7 0.000001354 -0.000000612 0.000000460 8 7 -0.000000140 -0.000000022 -0.000000200 9 7 -0.000000423 -0.000002098 -0.000001209 10 6 0.000001006 -0.000000726 0.000000073 11 6 0.000000906 -0.000000238 0.000000444 12 6 0.000000574 0.000000212 0.000000304 13 6 -0.000000003 0.000000395 0.000000151 14 6 -0.000000221 0.000000546 0.000000185 15 6 -0.000000712 0.000000934 0.000000023 16 6 -0.000000165 0.000000639 0.000000236 17 6 -0.000000107 0.000000350 0.000000087 18 6 -0.000000124 0.000000081 0.000000043 19 6 -0.000000286 -0.000001750 -0.000000948 20 6 -0.000000170 -0.000000478 -0.000000379 21 6 -0.000000046 -0.000000588 -0.000000283 22 6 -0.000000129 -0.000001045 -0.000000495 23 6 -0.000000258 -0.000001352 -0.000000746 24 6 -0.000000437 -0.000001137 -0.000000822 25 6 -0.000000451 -0.000000716 -0.000000603 26 6 -0.000000101 0.000000554 0.000000164 27 6 -0.000000208 0.000000284 -0.000000004 28 6 -0.000000393 0.000000531 0.000000082 29 6 -0.000000118 0.000000870 0.000000286 30 6 0.000000055 0.000001087 0.000000596 31 6 -0.000000014 0.000000950 0.000000516 32 1 0.000001078 -0.000001217 0.000000031 33 1 0.000000936 0.000000226 0.000000553 34 1 -0.000000177 -0.000000181 -0.000000088 35 1 -0.000000046 0.000001017 0.000000406 36 1 0.000000027 0.000000330 0.000000171 37 1 0.000000179 -0.000000443 -0.000000087 38 1 0.000000054 -0.000001163 -0.000000486 39 1 -0.000000629 -0.000001370 -0.000000993 40 1 -0.000000520 -0.000000616 -0.000000582 41 1 -0.000000413 0.000000018 -0.000000208 42 1 -0.000000214 0.000001017 0.000000347 43 1 0.000000174 0.000001411 0.000000741 44 1 0.000000675 0.000000513 0.000000601 45 1 0.000000569 0.000000057 0.000000328 46 1 -0.000000849 0.000000550 -0.000000207 47 1 -0.000000845 0.000001092 0.000000033 48 1 -0.000000753 0.000001009 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000046 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= 1.14D-11 DEPred=-2.11D-11 R=-5.39D-01 Trust test=-5.39D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00258 0.00306 0.00402 0.00518 Eigenvalues --- 0.00800 0.00942 0.01190 0.01394 0.01621 Eigenvalues --- 0.01797 0.01910 0.02039 0.02068 0.02082 Eigenvalues --- 0.02128 0.02139 0.02172 0.02179 0.02184 Eigenvalues --- 0.02186 0.02202 0.02209 0.02216 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02295 0.02400 Eigenvalues --- 0.02485 0.02506 0.03109 0.04620 0.04624 Eigenvalues --- 0.04887 0.05095 0.05432 0.05541 0.05581 Eigenvalues --- 0.05731 0.05971 0.06580 0.06683 0.07089 Eigenvalues --- 0.07452 0.08518 0.08572 0.09790 0.12605 Eigenvalues --- 0.14931 0.15528 0.15797 0.15878 0.15954 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16084 0.16160 0.16876 0.18350 Eigenvalues --- 0.18866 0.19347 0.20635 0.22020 0.22107 Eigenvalues --- 0.22457 0.22916 0.23191 0.23376 0.23871 Eigenvalues --- 0.24138 0.24568 0.24729 0.24902 0.24965 Eigenvalues --- 0.25080 0.25191 0.25795 0.25989 0.27047 Eigenvalues --- 0.27563 0.29141 0.29434 0.29629 0.31068 Eigenvalues --- 0.32174 0.33460 0.34421 0.34487 0.34536 Eigenvalues --- 0.34619 0.34725 0.34812 0.35060 0.35327 Eigenvalues --- 0.35414 0.35461 0.35475 0.35494 0.35506 Eigenvalues --- 0.35683 0.35898 0.35971 0.36393 0.36658 Eigenvalues --- 0.39809 0.40119 0.40942 0.41750 0.42322 Eigenvalues --- 0.42875 0.43977 0.45371 0.45706 0.46576 Eigenvalues --- 0.46781 0.46831 0.47351 0.47567 0.47818 Eigenvalues --- 0.48001 0.48254 0.49156 0.51247 0.52018 Eigenvalues --- 0.52348 0.53653 0.54520 0.56143 0.59264 Eigenvalues --- 0.62861 0.67548 1.25870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.24234521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87636682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55938 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.111970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979813 6.699717 2 9 0 -1.992312 10.817549 2.789944 3 9 0 2.392320 9.343744 -0.040619 4 8 0 1.083738 8.428032 4.481594 5 7 0 1.110682 11.215302 5.090258 6 7 0 2.126697 10.941883 5.936931 7 7 0 2.679308 12.653603 4.564462 8 7 0 -0.489481 7.380065 6.492420 9 7 0 3.766429 4.199187 11.971753 10 6 0 3.039812 11.829188 5.581830 11 6 0 1.457622 12.233498 4.281781 12 6 0 -0.109579 10.439136 5.114531 13 6 0 -0.053058 9.196332 4.183065 14 6 0 -1.352616 8.344860 4.380031 15 6 0 -1.370228 7.119804 3.456189 16 6 0 -1.475516 7.895927 5.810565 17 6 0 -2.183674 7.277718 8.054574 18 6 0 -0.864121 7.030265 7.772279 19 6 0 2.981149 4.681231 11.261765 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110667 6.362363 10.063644 22 6 0 0.819960 5.786403 10.912734 23 6 0 2.016243 5.273108 10.389650 24 6 0 2.265798 5.345157 9.011983 25 6 0 1.325333 5.920527 8.171774 26 6 0 0.072413 9.645730 2.731194 27 6 0 1.188936 9.284082 1.975296 28 6 0 1.303897 9.708455 0.660222 29 6 0 0.340391 10.492294 0.044438 30 6 0 -0.778142 10.860161 0.785750 31 6 0 -0.891003 10.436039 2.100111 32 1 0 3.998006 11.886355 6.081057 33 1 0 0.798234 12.634421 3.524718 34 1 0 0.897260 7.979438 5.330464 35 1 0 -2.210777 8.980025 4.144364 36 1 0 -2.733867 7.070139 8.961169 37 1 0 -1.020752 6.775649 10.485742 38 1 0 0.630743 5.739029 11.979689 39 1 0 3.190682 4.948104 8.607400 40 1 0 1.513779 5.969378 7.105203 41 1 0 1.961272 8.671027 2.422525 42 1 0 0.463670 10.805035 -0.986295 43 1 0 -1.564410 11.471546 0.356838 44 1 0 -0.941922 11.087663 4.836912 45 1 0 -0.251069 10.115333 6.147006 46 1 0 -0.490832 6.496992 3.635828 47 1 0 -2.265877 6.520286 3.637774 48 1 0 -1.371853 7.427840 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246593 4.795970 0.000000 5 N 5.447384 3.883069 5.609923 2.853081 0.000000 6 N 5.940215 5.185096 6.193199 3.086295 1.350519 7 N 7.633313 5.323912 5.678407 4.517539 2.192204 8 N 2.556038 5.270970 7.405499 2.759833 4.385844 9 N 9.349136 12.699269 13.139701 9.010130 10.180071 10 C 7.220188 5.842972 6.181312 4.074875 2.083277 11 C 6.595775 4.016533 5.282753 3.829005 1.345632 12 C 4.088687 3.015226 5.833949 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879155 2.439889 3.848597 15 C 3.715506 3.808436 5.597351 2.963927 5.059466 16 C 1.737145 4.234041 7.161892 2.932419 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928281 18 C 2.543190 6.359245 8.774849 4.071426 5.348608 19 C 8.188744 11.582809 12.240492 7.975550 9.180427 20 C 3.982807 7.642869 9.471025 4.747996 6.061510 21 C 4.699171 8.734758 10.828191 6.070657 7.055302 22 C 6.073735 9.959971 11.623380 6.957539 7.966097 23 C 6.764584 10.225696 11.202769 6.762265 8.013318 24 C 6.297177 9.316241 9.897187 5.605872 7.153518 25 C 4.981851 7.996980 8.961042 4.468039 6.129964 26 C 5.268146 2.374805 3.627136 2.359972 3.017737 27 C 6.424998 3.624294 2.348533 2.650551 3.665887 28 C 7.595488 4.078087 1.344938 4.036191 4.683283 29 C 7.844374 3.617332 2.353043 4.949959 5.155229 30 C 6.932239 2.343675 3.610296 4.800116 4.714082 31 C 5.611859 1.354363 4.068912 3.688247 3.681708 32 H 8.008383 6.917924 6.820412 4.797003 3.125481 33 H 6.775816 3.409995 5.106985 4.323290 2.135986 34 H 4.098262 4.781081 5.739780 0.978055 3.251779 35 H 2.846025 2.293180 6.231764 3.357417 4.113790 36 H 2.448535 7.257893 10.605625 6.040247 6.851780 37 H 4.423351 8.746782 11.359949 6.573358 7.305119 38 H 6.769946 10.822347 12.672211 7.978557 8.813862 39 H 7.122434 9.754824 9.733821 5.794082 7.481608 40 H 4.926479 7.376916 7.951161 3.621220 5.634023 41 H 6.560885 4.513687 2.589485 2.251417 3.783337 42 H 8.877830 4.504662 2.597954 5.994368 6.124659 43 H 7.374779 2.555546 4.510125 5.769687 5.443073 44 H 4.150137 2.316540 6.160254 3.362021 2.072115 45 H 3.497723 3.846414 6.772707 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190632 47 H 3.463406 4.388635 6.572769 3.946067 5.962720 48 H 4.611386 3.467149 4.882056 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196290 11.292782 7.632421 0.000000 10 C 1.321811 1.358183 5.751502 9.978777 0.000000 11 C 2.203509 1.322465 5.677495 11.358539 2.087324 12 C 2.435165 3.603378 3.376510 10.048975 3.474087 13 C 3.297625 4.423123 2.970254 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743767 6.946217 3.172089 10.364849 6.793018 16 C 4.719085 6.438231 1.305107 8.894049 5.992583 17 C 6.040680 8.045472 2.306748 7.760500 7.356300 18 C 5.254926 7.380237 1.378678 6.862404 6.562653 19 C 8.263154 10.416510 6.486573 1.163234 9.130081 20 C 5.645786 7.885271 2.462908 5.393073 6.872467 21 C 6.558016 8.809351 3.732675 4.832399 7.739402 22 C 7.283211 9.534997 4.877866 3.510335 8.358321 23 C 7.209294 9.425718 5.089825 2.592202 8.194205 24 C 6.387381 8.565326 4.252130 3.510752 7.376157 25 C 5.554343 7.757593 2.871242 4.833405 6.675291 26 C 4.022045 4.382245 4.426712 11.344536 4.658226 27 C 4.395709 4.503184 5.181387 11.507770 4.786481 28 C 5.481058 5.080230 6.530861 12.820563 5.633217 29 C 6.173693 5.529232 7.207713 13.914085 6.303719 30 C 5.914341 5.426699 6.690327 13.789429 6.206301 31 C 4.907503 4.872139 5.365872 12.571369 5.432729 32 H 2.101094 2.151207 6.372865 9.687440 1.081956 33 H 3.232378 2.149390 6.170391 12.301047 3.147187 34 H 3.264262 5.060660 1.905896 8.162668 4.412969 35 H 5.086833 6.130627 3.322062 10.947667 6.144324 36 H 6.910970 8.933564 3.350827 7.717501 8.209985 37 H 6.925000 9.127011 4.073596 5.635910 8.128639 38 H 8.113107 10.343768 5.835925 3.493380 9.155667 39 H 6.647470 8.716740 4.891950 3.494457 7.518387 40 H 5.144544 7.245183 2.525588 5.647240 6.243942 41 H 4.187506 4.578688 4.923091 10.697837 4.595481 42 H 7.121478 6.255970 8.280707 14.914974 7.129213 43 H 6.711353 6.091840 7.452587 14.704126 6.973329 44 H 3.263085 3.954707 4.085547 10.978417 4.118128 45 H 2.526082 4.187406 2.767281 9.223272 3.753214 46 H 5.648327 6.986845 2.989973 9.638041 6.684660 47 H 6.643143 7.932917 3.470418 10.546631 7.753330 48 H 6.086302 6.954974 4.179107 11.326748 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214760 4.789602 4.817591 3.915574 4.672449 18 C 6.681893 4.387864 4.269908 3.670713 4.346584 19 C 10.396059 8.971876 8.927516 8.919752 9.263268 20 C 7.401564 5.369092 5.282515 4.933461 5.478185 21 C 8.388069 6.412005 6.528086 6.146234 6.768950 22 C 9.270447 7.492071 7.594618 7.344522 7.885110 23 C 9.277130 7.683348 7.628589 7.543235 7.934188 24 C 8.395070 6.839676 6.597506 6.598949 6.872911 25 C 7.416410 5.641235 5.342345 5.236995 5.562469 26 C 3.319588 2.518513 1.525002 2.538037 2.997854 27 C 3.753814 3.588187 2.534659 3.622758 3.664213 28 C 4.417596 4.729976 3.809727 4.770056 4.655049 29 C 4.715408 5.090298 4.354601 5.125925 5.093127 30 C 4.371147 4.400293 3.851730 4.424433 4.633797 31 C 3.675131 3.114059 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081054 2.858480 3.602579 4.874223 5.926037 34 H 4.417100 2.666546 1.923658 2.469575 3.064861 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131761 5.747491 5.876879 4.951727 5.671578 37 H 8.626678 6.565156 6.820547 6.312865 7.046644 38 H 10.105426 8.352812 8.556159 8.275197 8.863435 39 H 8.648204 7.296800 6.938590 7.074614 7.214787 40 H 6.871249 5.155269 4.626781 4.613643 4.791272 41 H 4.049900 3.829038 2.726348 3.862650 3.817544 42 H 5.548069 6.138614 5.438495 6.176472 6.056383 43 H 5.011829 5.081146 4.701149 5.099716 5.346151 44 H 2.716417 1.091080 2.189687 2.810761 4.223002 45 H 3.299289 1.091271 2.177346 2.733163 4.179259 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171188 1.092970 48 H 5.883201 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289686 6.762626 27 C 4.871916 7.235856 6.549789 10.518402 7.364814 28 C 6.126698 8.529248 7.902806 11.852378 8.744547 29 C 6.579275 8.992590 8.553128 12.906218 9.546101 30 C 5.875524 8.224671 7.967878 12.730213 9.097205 31 C 4.534457 6.863062 6.616155 11.491183 7.769879 32 H 6.779095 7.959112 7.076872 8.932388 7.177176 33 H 5.731349 7.622705 7.225770 11.308415 8.093555 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130348 6.268557 9.751451 6.896696 42 H 7.643341 10.059210 9.629358 13.923134 10.616101 43 H 6.521970 8.787879 8.672032 13.626736 9.876212 44 H 3.379334 5.139161 5.008484 9.884918 6.130430 45 H 2.556995 3.927574 3.540478 8.132494 4.485907 46 H 2.766967 4.795890 4.187356 8.573597 5.083720 47 H 2.690368 4.482028 4.395353 9.436029 5.582102 48 H 3.436368 5.706801 5.403094 10.241342 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036096 9.076939 9.030517 7.921753 6.711695 27 C 8.697516 9.604567 9.358081 8.135706 7.051839 28 C 10.080757 10.987752 10.716412 9.471828 8.412625 29 C 10.846394 11.853069 11.707765 10.517464 9.376819 30 C 10.332233 11.439089 11.456816 10.361069 9.131152 31 C 8.978955 10.109839 10.189425 9.146390 7.884611 32 H 7.953407 8.405623 8.137960 7.374154 6.863336 33 H 9.106172 10.073659 10.139021 9.241060 8.182257 34 H 5.102337 5.998093 5.845656 4.729261 3.534883 35 H 6.804446 8.074368 8.403125 7.546237 6.171274 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246791 9.039210 8.661637 7.387497 6.404961 42 H 11.923438 12.918998 12.744600 11.533581 10.414946 43 H 11.065225 12.224280 12.324732 11.274514 10.011875 44 H 7.094941 8.253679 8.566953 7.790832 6.554467 45 H 5.426284 6.526784 6.825531 6.107151 4.917431 46 H 6.440456 7.428087 7.307354 6.150510 4.919916 47 H 6.779504 7.936373 8.091960 7.127350 5.814951 48 H 7.831838 8.934885 8.934869 7.822099 6.539888 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626033 5.614265 6.433266 7.194603 7.204508 33 H 3.176282 3.711891 4.125810 4.112259 3.624211 34 H 3.195795 3.611693 4.996600 5.879338 5.635598 35 H 2.766436 4.044175 5.002279 5.060119 4.107024 36 H 7.302155 8.312181 9.600520 10.033459 9.220987 37 H 8.340586 9.143448 10.514094 11.166332 10.527675 38 H 10.055282 10.628587 12.014150 12.850215 12.390126 39 H 8.143776 8.172667 9.454022 10.591813 10.577438 40 H 5.892797 6.116268 7.454028 8.466877 8.313131 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938689 4.996658 4.060848 45 H 3.463082 4.490853 5.717365 6.142740 5.438349 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007229 4.726323 5.636801 5.956638 5.402028 48 H 2.666368 3.192230 3.926180 4.231803 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469448 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044008 4.993936 0.000000 35 H 2.835622 7.123659 4.774172 3.473888 0.000000 36 H 7.861270 8.764080 8.543534 5.214780 5.207965 37 H 9.150634 8.408834 9.278457 5.630698 6.818248 38 H 11.044622 9.160892 10.911508 7.021585 8.942628 39 H 9.440466 7.427888 9.520343 5.018673 8.083986 40 H 7.126359 6.498529 7.599650 2.751388 5.630531 41 H 3.369672 5.279344 4.275041 3.172779 4.523958 42 H 3.390752 7.975478 4.879327 6.933502 6.066877 43 H 2.136528 7.992448 4.119446 6.556798 4.579391 44 H 2.813767 5.156423 2.672538 3.645168 2.555729 45 H 4.109712 4.603857 3.784605 2.558798 3.023236 46 H 4.246723 7.427923 6.272326 2.645040 3.063049 47 H 4.425811 8.602357 6.839898 3.872951 2.511968 48 H 3.061887 7.887110 5.750239 3.740997 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312101 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207378 8.803431 10.084955 7.322861 5.424632 42 H 11.096204 12.249371 13.921533 11.566297 9.484654 43 H 9.735221 11.177733 13.144243 11.542875 9.235233 44 H 6.030014 7.106966 9.060929 8.305973 6.113302 45 H 4.832909 5.529062 7.345054 6.678281 4.606710 46 H 5.806803 6.876030 8.452956 6.377235 4.041461 47 H 5.372140 6.964927 8.865005 7.546056 5.158717 48 H 6.702955 8.111823 9.923881 8.087075 5.702589 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997108 4.539374 0.000000 45 H 4.566424 7.202119 6.090174 1.771737 0.000000 46 H 3.494473 6.390175 6.053968 4.766586 4.410884 47 H 4.896050 6.869608 5.980934 4.904255 4.824941 48 H 3.557450 5.127817 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1526735873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000022 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3329 1969. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000066 0.000000827 0.000000340 2 9 0.000000251 0.000001170 0.000000672 3 9 -0.000000542 0.000000290 -0.000000147 4 8 -0.000000189 0.000000024 -0.000000277 5 7 0.000000921 -0.000000044 0.000000218 6 7 0.000000810 -0.000000671 0.000000233 7 7 0.000000942 -0.000000515 0.000000166 8 7 -0.000000276 0.000000191 0.000000014 9 7 -0.000000397 -0.000002103 -0.000001186 10 6 0.000000972 -0.000000991 0.000000250 11 6 0.000000915 -0.000000088 0.000000510 12 6 0.000000565 0.000000124 0.000000380 13 6 0.000000062 0.000000385 0.000000163 14 6 -0.000000207 0.000000695 0.000000218 15 6 -0.000000700 0.000000795 0.000000019 16 6 -0.000000106 0.000000356 0.000000091 17 6 0.000000068 0.000000383 0.000000125 18 6 -0.000000118 -0.000000149 -0.000000090 19 6 -0.000000359 -0.000001753 -0.000001004 20 6 -0.000000190 -0.000000432 -0.000000293 21 6 0.000000013 -0.000000631 -0.000000335 22 6 0.000000013 -0.000001038 -0.000000548 23 6 -0.000000357 -0.000001279 -0.000000770 24 6 -0.000000516 -0.000001171 -0.000000786 25 6 -0.000000372 -0.000000764 -0.000000518 26 6 0.000000036 0.000000482 0.000000277 27 6 -0.000000282 0.000000323 0.000000018 28 6 -0.000000304 0.000000472 0.000000075 29 6 -0.000000164 0.000000891 0.000000328 30 6 0.000000054 0.000001105 0.000000510 31 6 0.000000156 0.000000926 0.000000460 32 1 0.000001150 -0.000001197 0.000000052 33 1 0.000001017 0.000000150 0.000000665 34 1 -0.000000219 -0.000000164 -0.000000110 35 1 -0.000000048 0.000000982 0.000000450 36 1 0.000000069 0.000000364 0.000000218 37 1 0.000000167 -0.000000386 -0.000000095 38 1 0.000000080 -0.000001148 -0.000000502 39 1 -0.000000652 -0.000001390 -0.000000973 40 1 -0.000000559 -0.000000644 -0.000000580 41 1 -0.000000365 -0.000000003 -0.000000195 42 1 -0.000000210 0.000001010 0.000000364 43 1 0.000000176 0.000001407 0.000000749 44 1 0.000000702 0.000000470 0.000000594 45 1 0.000000579 0.000000090 0.000000362 46 1 -0.000000881 0.000000555 -0.000000223 47 1 -0.000000875 0.000001069 0.000000032 48 1 -0.000000763 0.000001022 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000043 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= 4.55D-12 DEPred=-1.11D-11 R=-4.09D-01 Trust test=-4.09D-01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00267 0.00303 0.00403 0.00498 Eigenvalues --- 0.00802 0.00945 0.01207 0.01384 0.01622 Eigenvalues --- 0.01797 0.01913 0.02040 0.02068 0.02081 Eigenvalues --- 0.02128 0.02139 0.02172 0.02179 0.02184 Eigenvalues --- 0.02185 0.02202 0.02209 0.02216 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02295 0.02400 Eigenvalues --- 0.02485 0.02506 0.03117 0.04621 0.04626 Eigenvalues --- 0.04918 0.05104 0.05427 0.05542 0.05582 Eigenvalues --- 0.05736 0.05989 0.06580 0.06687 0.07087 Eigenvalues --- 0.07449 0.08509 0.08571 0.09805 0.12601 Eigenvalues --- 0.14928 0.15530 0.15803 0.15887 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16086 0.16157 0.16862 0.18420 Eigenvalues --- 0.18870 0.19336 0.20679 0.22025 0.22138 Eigenvalues --- 0.22499 0.22919 0.23185 0.23369 0.23865 Eigenvalues --- 0.24126 0.24593 0.24730 0.24899 0.24964 Eigenvalues --- 0.25081 0.25178 0.25793 0.25993 0.27067 Eigenvalues --- 0.27550 0.29114 0.29435 0.29653 0.31064 Eigenvalues --- 0.32175 0.33453 0.34436 0.34490 0.34536 Eigenvalues --- 0.34630 0.34723 0.34813 0.35064 0.35328 Eigenvalues --- 0.35414 0.35461 0.35475 0.35494 0.35506 Eigenvalues --- 0.35685 0.35889 0.35970 0.36395 0.36662 Eigenvalues --- 0.39810 0.40133 0.40934 0.41748 0.42327 Eigenvalues --- 0.42885 0.44010 0.45369 0.45734 0.46573 Eigenvalues --- 0.46800 0.46838 0.47364 0.47565 0.47821 Eigenvalues --- 0.48004 0.48253 0.49200 0.51272 0.51974 Eigenvalues --- 0.52329 0.53648 0.54489 0.56121 0.59283 Eigenvalues --- 0.62854 0.67573 1.25882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.89483433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84117401D-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 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 -0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 -0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 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2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11671 0.00000 0.00000 0.00001 0.00001 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.965683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699718 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392333 9.343756 -0.040611 4 8 0 1.083741 8.428030 4.481594 5 7 0 1.110674 11.215306 5.090257 6 7 0 2.126702 10.941886 5.936914 7 7 0 2.679279 12.653630 4.564462 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766421 4.199172 11.971754 10 6 0 3.039804 11.829204 5.581815 11 6 0 1.457594 12.233517 4.281790 12 6 0 -0.109580 10.439130 5.114535 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370220 7.119798 3.456186 16 6 0 -1.475514 7.895921 5.810562 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681219 11.261765 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110650 6.362396 10.063648 22 6 0 0.819975 5.786433 10.912739 23 6 0 2.016239 5.273100 10.389650 24 6 0 2.265778 5.345113 9.011978 25 6 0 1.325316 5.920487 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303907 9.708463 0.660228 29 6 0 0.340400 10.492299 0.044443 30 6 0 -0.778136 10.860162 0.785752 31 6 0 -0.891000 10.436038 2.100111 32 1 0 3.998003 11.886375 6.081031 33 1 0 0.798193 12.634444 3.524741 34 1 0 0.897262 7.979433 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020720 6.775714 10.485748 38 1 0 0.630771 5.739088 11.979697 39 1 0 3.190648 4.948030 8.607393 40 1 0 1.513749 5.969311 7.105195 41 1 0 1.961280 8.671033 2.422530 42 1 0 0.463681 10.805043 -0.986290 43 1 0 -1.564405 11.471545 0.356838 44 1 0 -0.941930 11.087651 4.836920 45 1 0 -0.251063 10.115324 6.147010 46 1 0 -0.490824 6.496987 3.635827 47 1 0 -2.265869 6.520278 3.637769 48 1 0 -1.371843 7.427834 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795968 0.000000 5 N 5.447375 3.883064 5.609916 2.853087 0.000000 6 N 5.940217 5.185091 6.193173 3.086292 1.350519 7 N 7.633302 5.323898 5.678407 4.517555 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385851 9 N 9.349135 12.699272 13.139702 9.010133 10.180085 10 C 7.220186 5.842961 6.181290 4.074881 2.083277 11 C 6.595759 4.016521 5.282765 3.829023 1.345632 12 C 4.088675 3.015229 5.833948 2.422634 1.446395 13 C 4.036796 2.886147 4.882736 1.404176 2.500707 14 C 2.848788 3.008618 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059468 16 C 1.737146 4.234041 7.161893 2.932420 4.269137 17 C 1.714592 6.346913 9.525772 4.976481 5.928274 18 C 2.543190 6.359243 8.774848 4.071425 5.348609 19 C 8.188744 11.582811 12.240493 7.975553 9.180439 20 C 3.982807 7.642869 9.471025 4.747997 6.061514 21 C 4.699172 8.734746 10.828181 6.070646 7.055281 22 C 6.073735 9.959963 11.623370 6.957530 7.966082 23 C 6.764583 10.225697 11.202769 6.762267 8.013328 24 C 6.297176 9.316252 9.897199 5.605886 7.153554 25 C 4.981850 7.996991 8.961054 4.468055 6.130000 26 C 5.268143 2.374806 3.627136 2.359971 3.017733 27 C 6.424997 3.624294 2.348533 2.650549 3.665882 28 C 7.595488 4.078087 1.344938 4.036189 4.683276 29 C 7.844373 3.617332 2.353043 4.949957 5.155221 30 C 6.932237 2.343675 3.610296 4.800115 4.714074 31 C 5.611855 1.354363 4.068912 3.688246 3.681702 32 H 8.008386 6.917914 6.820380 4.797006 3.125481 33 H 6.775792 3.409981 5.107019 4.323312 2.135986 34 H 4.098261 4.781083 5.739778 0.978055 3.251788 35 H 2.846023 2.293181 6.231765 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040244 6.851770 37 H 4.423351 8.746760 11.359930 6.573337 7.305076 38 H 6.769947 10.822332 12.672196 7.978542 8.813834 39 H 7.122432 9.754844 9.733842 5.794106 7.481663 40 H 4.926476 7.376938 7.951184 3.621254 5.634084 41 H 6.560885 4.513688 2.589484 2.251415 3.783335 42 H 8.877829 4.504662 2.597954 5.994366 6.124650 43 H 7.374776 2.555546 4.510125 5.769686 5.443065 44 H 4.150115 2.316545 6.160259 3.362021 2.072114 45 H 3.497715 3.846422 6.772704 2.720712 2.044753 46 H 4.208350 4.651580 5.471095 2.631255 5.190636 47 H 3.463417 4.388636 6.572774 3.946067 5.962722 48 H 4.611392 3.467151 4.882060 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196312 11.292816 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978811 0.000000 11 C 2.203509 1.322465 5.677503 11.358561 2.087324 12 C 2.435166 3.603377 3.376509 10.048975 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946223 3.172087 10.364846 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992591 17 C 6.040684 8.045466 2.306748 7.760499 7.356302 18 C 5.254936 7.380243 1.378678 6.862403 6.562664 19 C 8.263175 10.416541 6.486573 1.163234 9.130114 20 C 5.645799 7.885285 2.462908 5.393072 6.872485 21 C 6.558003 8.809335 3.732672 4.832399 7.739392 22 C 7.283204 9.534989 4.877864 3.510335 8.358317 23 C 7.209313 9.425744 5.089825 2.592202 8.194234 24 C 6.387427 8.565384 4.252133 3.510752 7.376217 25 C 5.554389 7.757647 2.871246 4.833405 6.675348 26 C 4.022031 4.382243 4.426713 11.344538 4.658215 27 C 4.395689 4.503186 5.181388 11.507772 4.786466 28 C 5.481035 5.080227 6.530861 12.820564 5.633197 29 C 6.173672 5.529221 7.207713 13.914087 6.303696 30 C 5.914325 5.426684 6.690327 13.789431 6.206282 31 C 4.907491 4.872128 5.365872 12.571371 5.432715 32 H 2.101094 2.151207 6.372884 9.687483 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264267 5.060678 1.905897 8.162670 4.412982 35 H 5.086835 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933554 3.350827 7.717498 8.209985 37 H 6.924965 9.126966 4.073590 5.635911 8.128602 38 H 8.113085 10.343742 5.835922 3.493380 9.155646 39 H 6.647537 8.716826 4.891954 3.494457 7.518473 40 H 5.144618 7.245267 2.525594 5.647240 6.244027 41 H 4.187486 4.578698 4.923091 10.697838 4.595470 42 H 7.121455 6.255957 8.280707 14.914976 7.129188 43 H 6.711338 6.091821 7.452588 14.704127 6.973309 44 H 3.263087 3.954703 4.085540 10.978413 4.118127 45 H 2.526086 4.187405 2.767280 9.223268 3.753217 46 H 5.648325 6.986857 2.989970 9.638037 6.684665 47 H 6.643144 7.932922 3.470416 10.546627 7.753333 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214748 4.789589 4.817586 3.915574 4.672454 18 C 6.681893 4.387857 4.269906 3.670713 4.346585 19 C 10.396079 8.971876 8.927517 8.919752 9.263266 20 C 7.401570 5.369087 5.282514 4.933461 5.478185 21 C 8.388047 6.411980 6.528073 6.146230 6.768954 22 C 9.270433 7.492051 7.594607 7.344519 7.885112 23 C 9.277146 7.683346 7.628590 7.543234 7.934186 24 C 8.395114 6.839693 6.597518 6.598951 6.872905 25 C 7.416453 5.641253 5.342358 5.236999 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588186 2.534658 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715408 5.090299 4.354601 5.125926 5.093130 30 C 4.371142 4.400295 3.851730 4.424434 4.633800 31 C 3.675126 3.114061 2.564708 3.127964 3.614697 32 H 3.132323 4.461039 5.220124 6.638138 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417116 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747477 5.876874 4.951728 5.671585 37 H 8.626630 6.565114 6.820524 6.312857 7.046651 38 H 10.105395 8.352782 8.556143 8.275192 8.863440 39 H 8.648273 7.296831 6.938611 7.074619 7.214778 40 H 6.871320 5.155308 4.626808 4.613650 4.791259 41 H 4.049918 3.829036 2.726347 3.862651 3.817547 42 H 5.548069 6.138614 5.438495 6.176474 6.056386 43 H 5.011819 5.081148 4.701149 5.099717 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733167 4.179261 46 H 6.092731 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514987 2.171188 1.092970 48 H 5.883207 4.241180 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762626 27 C 4.871917 7.235854 6.549788 10.518403 7.364813 28 C 6.126699 8.529247 7.902806 11.852379 8.744546 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875524 8.224669 7.967876 12.730215 9.097205 31 C 4.534457 6.863059 6.616153 11.491185 7.769878 32 H 6.779105 7.959121 7.076889 8.932429 7.177200 33 H 5.731346 7.622686 7.225765 11.308431 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130347 6.268556 9.751452 6.896695 42 H 7.643342 10.059209 9.629357 13.923135 10.616100 43 H 6.521970 8.787877 8.672031 13.626737 9.876211 44 H 3.379325 5.139140 5.008470 9.884913 6.130419 45 H 2.556996 3.927562 3.540470 8.132489 4.485899 46 H 2.766967 4.795896 4.187357 8.573593 5.083719 47 H 2.690369 4.482038 4.395356 9.436026 5.582103 48 H 3.436368 5.706806 5.403095 10.241339 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030517 7.921765 6.711707 27 C 8.697505 9.604557 9.358082 8.135718 7.051852 28 C 10.080746 10.987742 10.716413 9.471840 8.412637 29 C 10.846383 11.853060 11.707766 10.517476 9.376831 30 C 10.332221 11.439080 11.456816 10.361080 9.131163 31 C 8.978943 10.109830 10.189426 9.146401 7.884623 32 H 7.953403 8.405626 8.137997 7.374223 6.863400 33 H 9.106146 10.073641 10.139033 9.241100 8.182294 34 H 5.102327 5.998085 5.845658 4.729274 3.534898 35 H 6.804442 8.074364 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246780 9.039200 8.661638 7.387509 6.404974 42 H 11.923427 12.918989 12.744600 11.533592 10.414958 43 H 11.065214 12.224271 12.324733 11.274525 10.011886 44 H 7.094910 8.253653 8.566947 7.790844 6.554480 45 H 5.426255 6.526760 6.825525 6.107164 4.917446 46 H 6.440461 7.428091 7.307351 6.150502 4.919907 47 H 6.779514 7.936381 8.091958 7.127339 5.814939 48 H 7.831841 8.934886 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626020 5.614245 6.433238 7.194574 7.204484 33 H 3.176299 3.711920 4.125839 4.112279 3.624217 34 H 3.195794 3.611691 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302152 8.312179 9.600519 10.033457 9.220985 37 H 8.340564 9.143427 10.514074 11.166311 10.527653 38 H 10.055266 10.628571 12.014135 12.850200 12.390110 39 H 8.143797 8.172689 9.454043 10.591834 10.577458 40 H 5.892822 6.116294 7.454051 8.466899 8.313153 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746290 3.997791 4.938694 4.996664 4.060855 45 H 3.463082 4.490850 5.717363 6.142741 5.438352 46 H 3.324181 3.653339 4.731683 5.436128 5.219461 47 H 4.007232 4.726326 5.636805 5.956642 5.402031 48 H 2.666371 3.192234 3.926184 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469431 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044021 4.993954 0.000000 35 H 2.835623 7.123660 4.774165 3.473888 0.000000 36 H 7.861266 8.764087 8.543510 5.214778 5.207965 37 H 9.150612 8.408803 9.278404 5.630680 6.818238 38 H 11.044607 9.160876 10.911473 7.021573 8.942623 39 H 9.440486 7.427985 9.520407 5.018694 8.083992 40 H 7.126382 6.498621 7.599715 2.751421 5.630538 41 H 3.369672 5.279327 4.275075 3.172777 4.523959 42 H 3.390752 7.975445 4.879345 6.933501 6.066878 43 H 2.136528 7.992424 4.119443 6.556797 4.579392 44 H 2.813773 5.156423 2.672528 3.645166 2.555725 45 H 4.109715 4.603861 3.784600 2.558795 3.023243 46 H 4.246726 7.427926 6.272343 2.645037 3.063049 47 H 4.425814 8.602360 6.839903 3.872950 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803410 10.084939 7.322883 5.424660 42 H 11.096203 12.249351 13.921517 11.566317 9.484675 43 H 9.735219 11.177711 13.144227 11.542895 9.235254 44 H 6.029991 7.106917 9.060893 8.305998 6.113332 45 H 4.832896 5.529016 7.345020 6.678307 4.606745 46 H 5.806811 6.876038 8.452962 6.377222 4.041444 47 H 5.372151 6.964945 8.865018 7.546038 5.158693 48 H 6.702962 8.111827 9.923885 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997115 4.539381 0.000000 45 H 4.566419 7.202120 6.090179 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904251 4.824944 48 H 3.557452 5.127822 4.538186 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525046287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000020 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2275 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2460 1408. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000066 0.000000748 0.000000438 2 9 0.000000405 0.000001102 0.000000710 3 9 -0.000000480 0.000000259 -0.000000184 4 8 -0.000000121 -0.000000148 -0.000000080 5 7 0.000000679 -0.000000268 0.000000452 6 7 0.000000742 -0.000000517 0.000000052 7 7 0.000001329 -0.000000539 0.000000384 8 7 -0.000000177 0.000000013 -0.000000189 9 7 -0.000000370 -0.000002128 -0.000001161 10 6 0.000001000 -0.000000819 0.000000162 11 6 0.000000902 -0.000000278 0.000000475 12 6 0.000000588 0.000000215 0.000000339 13 6 0.000000014 0.000000379 0.000000159 14 6 -0.000000217 0.000000600 0.000000189 15 6 -0.000000707 0.000000905 0.000000012 16 6 -0.000000135 0.000000607 0.000000219 17 6 -0.000000103 0.000000340 0.000000123 18 6 -0.000000136 0.000000081 -0.000000026 19 6 -0.000000576 -0.000001583 -0.000001208 20 6 -0.000000174 -0.000000476 -0.000000360 21 6 -0.000000013 -0.000000626 -0.000000204 22 6 0.000000064 -0.000001127 -0.000000563 23 6 -0.000000182 -0.000001391 -0.000000675 24 6 -0.000000465 -0.000001158 -0.000000606 25 6 -0.000000371 -0.000000754 -0.000000584 26 6 -0.000000088 0.000000539 0.000000174 27 6 -0.000000231 0.000000294 0.000000001 28 6 -0.000000364 0.000000513 0.000000076 29 6 -0.000000130 0.000000875 0.000000287 30 6 0.000000043 0.000001095 0.000000584 31 6 0.000000023 0.000000936 0.000000512 32 1 0.000001085 -0.000001202 0.000000024 33 1 0.000000950 0.000000219 0.000000552 34 1 -0.000000171 -0.000000166 -0.000000122 35 1 -0.000000044 0.000001007 0.000000413 36 1 0.000000029 0.000000333 0.000000180 37 1 0.000000153 -0.000000437 -0.000000096 38 1 0.000000035 -0.000001162 -0.000000527 39 1 -0.000000658 -0.000001338 -0.000000999 40 1 -0.000000528 -0.000000599 -0.000000598 41 1 -0.000000402 0.000000015 -0.000000209 42 1 -0.000000213 0.000001016 0.000000347 43 1 0.000000176 0.000001411 0.000000742 44 1 0.000000671 0.000000509 0.000000599 45 1 0.000000567 0.000000060 0.000000317 46 1 -0.000000856 0.000000549 -0.000000210 47 1 -0.000000852 0.000001088 0.000000035 48 1 -0.000000756 0.000001008 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002128 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000053 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 48 DE= -1.32D-11 DEPred=-9.97D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00255 0.00307 0.00402 0.00527 Eigenvalues --- 0.00797 0.00940 0.01183 0.01399 0.01621 Eigenvalues --- 0.01797 0.01912 0.02037 0.02068 0.02081 Eigenvalues --- 0.02128 0.02138 0.02171 0.02178 0.02184 Eigenvalues --- 0.02187 0.02202 0.02209 0.02217 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02296 0.02399 Eigenvalues --- 0.02485 0.02506 0.03109 0.04622 0.04623 Eigenvalues --- 0.04876 0.05097 0.05434 0.05541 0.05580 Eigenvalues --- 0.05746 0.05966 0.06569 0.06690 0.07093 Eigenvalues --- 0.07447 0.08520 0.08574 0.09789 0.12608 Eigenvalues --- 0.14949 0.15527 0.15796 0.15867 0.15955 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16020 0.16087 0.16160 0.16872 0.18323 Eigenvalues --- 0.18866 0.19336 0.20657 0.22013 0.22090 Eigenvalues --- 0.22425 0.22919 0.23176 0.23378 0.23871 Eigenvalues --- 0.24125 0.24581 0.24731 0.24897 0.24963 Eigenvalues --- 0.25081 0.25185 0.25797 0.25989 0.27039 Eigenvalues --- 0.27546 0.29152 0.29438 0.29638 0.31083 Eigenvalues --- 0.32194 0.33460 0.34421 0.34488 0.34534 Eigenvalues --- 0.34608 0.34721 0.34812 0.35083 0.35328 Eigenvalues --- 0.35414 0.35461 0.35473 0.35494 0.35511 Eigenvalues --- 0.35684 0.35902 0.35970 0.36385 0.36662 Eigenvalues --- 0.39804 0.40138 0.40832 0.41744 0.42327 Eigenvalues --- 0.42878 0.43977 0.45367 0.45780 0.46581 Eigenvalues --- 0.46782 0.46829 0.47370 0.47567 0.47828 Eigenvalues --- 0.48001 0.48275 0.49181 0.51178 0.51957 Eigenvalues --- 0.52299 0.53640 0.54458 0.56120 0.59271 Eigenvalues --- 0.62894 0.67537 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.24906738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87345011D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 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1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.096723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699718 2 9 0 -1.992312 10.817552 2.789944 3 9 0 2.392314 9.343737 -0.040622 4 8 0 1.083737 8.428034 4.481595 5 7 0 1.110685 11.215302 5.090257 6 7 0 2.126696 10.941884 5.936936 7 7 0 2.679319 12.653593 4.564459 8 7 0 -0.489482 7.380069 6.492422 9 7 0 3.766431 4.199191 11.971753 10 6 0 3.039816 11.829183 5.581835 11 6 0 1.457633 12.233490 4.281775 12 6 0 -0.109578 10.439139 5.114530 13 6 0 -0.053059 9.196334 4.183066 14 6 0 -1.352618 8.344864 4.380033 15 6 0 -1.370231 7.119808 3.456191 16 6 0 -1.475517 7.895931 5.810567 17 6 0 -2.183675 7.277716 8.054574 18 6 0 -0.864121 7.030266 7.772280 19 6 0 2.981151 4.681234 11.261765 20 6 0 0.123519 6.433294 8.681888 21 6 0 -0.110675 6.362345 10.063643 22 6 0 0.819952 5.786386 10.912732 23 6 0 2.016244 5.273110 10.389650 24 6 0 2.265808 5.345177 9.011986 25 6 0 1.325342 5.920547 8.171777 26 6 0 0.072412 9.645731 2.731194 27 6 0 1.188933 9.284079 1.975295 28 6 0 1.303893 9.708451 0.660220 29 6 0 0.340388 10.492290 0.044436 30 6 0 -0.778144 10.860160 0.785749 31 6 0 -0.891005 10.436040 2.100110 32 1 0 3.998007 11.886351 6.081065 33 1 0 0.798250 12.634412 3.524707 34 1 0 0.897259 7.979440 5.330465 35 1 0 -2.210778 8.980029 4.144367 36 1 0 -2.733869 7.070135 8.961169 37 1 0 -1.020768 6.775616 10.485739 38 1 0 0.630728 5.738997 11.979685 39 1 0 3.190698 4.948140 8.607405 40 1 0 1.513795 5.969412 7.105208 41 1 0 1.961268 8.671024 2.422523 42 1 0 0.463666 10.805030 -0.986298 43 1 0 -1.564412 11.471545 0.356837 44 1 0 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6.346920 9.525772 4.976484 5.928285 18 C 2.543190 6.359247 8.774848 4.071427 5.348610 19 C 8.188744 11.582810 12.240491 7.975550 9.180424 20 C 3.982807 7.642871 9.471024 4.747997 6.061511 21 C 4.699171 8.734765 10.828196 6.070663 7.055315 22 C 6.073734 9.959978 11.623384 6.957544 7.966107 23 C 6.764584 10.225697 11.202768 6.762265 8.013316 24 C 6.297178 9.316237 9.897181 5.605866 7.153504 25 C 4.981852 7.996975 8.961035 4.468032 6.129948 26 C 5.268147 2.374805 3.627136 2.359972 3.017739 27 C 6.424998 3.624294 2.348533 2.650551 3.665888 28 C 7.595488 4.078087 1.344938 4.036191 4.683285 29 C 7.844374 3.617332 2.353043 4.949959 5.155232 30 C 6.932241 2.343675 3.610296 4.800116 4.714085 31 C 5.611861 1.354363 4.068912 3.688246 3.681710 32 H 8.008383 6.917928 6.820424 4.797002 3.125481 33 H 6.775825 3.409998 5.106971 4.323280 2.135986 34 H 4.098262 4.781081 5.739780 0.978055 3.251776 35 H 2.846025 2.293181 6.231764 3.357417 4.113790 36 H 2.448535 7.257896 10.605624 6.040248 6.851785 37 H 4.423350 8.746794 11.359959 6.573369 7.305144 38 H 6.769945 10.822357 12.672218 7.978565 8.813880 39 H 7.122435 9.754816 9.733810 5.794071 7.481584 40 H 4.926481 7.376907 7.951148 3.621204 5.633994 41 H 6.560885 4.513687 2.589484 2.251417 3.783338 42 H 8.877830 4.504662 2.597954 5.994368 6.124662 43 H 7.374781 2.555546 4.510125 5.769687 5.443076 44 H 4.150145 2.316539 6.160254 3.362021 2.072115 45 H 3.497727 3.846412 6.772708 2.720716 2.044752 46 H 4.208340 4.651577 5.471087 2.631257 5.190631 47 H 3.463402 4.388635 6.572767 3.946068 5.962720 48 H 4.611384 3.467148 4.882054 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454153 6.447356 0.000000 9 N 9.196285 11.292773 7.632421 0.000000 10 C 1.321811 1.358183 5.751498 9.978768 0.000000 11 C 2.203508 1.322465 5.677492 11.358533 2.087324 12 C 2.435165 3.603378 3.376511 10.048976 3.474087 13 C 3.297627 4.423121 2.970254 10.011174 4.295850 14 C 4.612384 5.903870 2.477503 10.051143 5.733959 15 C 5.743768 6.946215 3.172090 10.364849 6.793018 16 C 4.719083 6.438230 1.305107 8.894049 5.992581 17 C 6.040680 8.045475 2.306748 7.760500 7.356300 18 C 5.254924 7.380236 1.378678 6.862403 6.562650 19 C 8.263149 10.416502 6.486573 1.163234 9.130073 20 C 5.645783 7.885269 2.462908 5.393073 6.872463 21 C 6.558027 8.809364 3.732676 4.832399 7.739413 22 C 7.283220 9.535007 4.877867 3.510335 8.358329 23 C 7.209290 9.425712 5.089825 2.592202 8.194198 24 C 6.387363 8.565303 4.252129 3.510752 7.376134 25 C 5.554324 7.757571 2.871241 4.833405 6.675268 26 C 4.022050 4.382245 4.426712 11.344536 4.658230 27 C 4.395716 4.503183 5.181387 11.507770 4.786487 28 C 5.481067 5.080231 6.530860 12.820562 5.633225 29 C 6.173701 5.529235 7.207712 13.914084 6.303727 30 C 5.914347 5.426703 6.690327 13.789429 6.206308 31 C 4.907507 4.872142 5.365872 12.571369 5.432734 32 H 2.101094 2.151207 6.372860 9.687428 1.081956 33 H 3.232378 2.149390 6.170389 12.301042 3.147187 34 H 3.264261 5.060653 1.905896 8.162668 4.412965 35 H 5.086832 6.130628 3.322062 10.947667 6.144325 36 H 6.910971 8.933570 3.350828 7.717502 8.209986 37 H 6.925022 9.127038 4.073599 5.635909 8.128663 38 H 8.113123 10.343787 5.835927 3.493379 9.155685 39 H 6.647441 8.716704 4.891948 3.494457 7.518351 40 H 5.144511 7.245146 2.525585 5.647239 6.243903 41 H 4.187514 4.578684 4.923090 10.697836 4.595485 42 H 7.121486 6.255974 8.280706 14.914974 7.129222 43 H 6.711358 6.091845 7.452588 14.704125 6.973336 44 H 3.263084 3.954709 4.085550 10.978419 4.118128 45 H 2.526079 4.187406 2.767282 9.223275 3.753213 46 H 5.648328 6.986841 2.989974 9.638042 6.684660 47 H 6.643143 7.932915 3.470419 10.546631 7.753329 48 H 6.086305 6.954973 4.179108 11.326749 6.993504 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393561 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901539 3.918839 2.564225 1.534457 0.000000 16 C 5.454814 2.969540 2.522538 1.504352 2.481238 17 C 7.214765 4.789607 4.817592 3.915574 4.672446 18 C 6.681894 4.387868 4.269910 3.670713 4.346583 19 C 10.396054 8.971877 8.927516 8.919752 9.263269 20 C 7.401563 5.369095 5.282516 4.933462 5.478185 21 C 8.388083 6.412018 6.528093 6.146237 6.768947 22 C 9.270458 7.492082 7.594624 7.344524 7.885108 23 C 9.277126 7.683350 7.628590 7.543235 7.934189 24 C 8.395052 6.839669 6.597501 6.598948 6.872914 25 C 7.416392 5.641226 5.342339 5.236994 5.562472 26 C 3.319585 2.518513 1.525002 2.538037 2.997854 27 C 3.753809 3.588188 2.534659 3.622757 3.664211 28 C 4.417592 4.729977 3.809728 4.770055 4.655047 29 C 4.715406 5.090299 4.354601 5.125924 5.093125 30 C 4.371148 4.400293 3.851730 4.424433 4.633796 31 C 3.675131 3.114059 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638134 7.643813 33 H 1.081054 2.858480 3.602574 4.874221 5.926033 34 H 4.417093 2.666546 1.923658 2.469575 3.064862 35 H 4.905215 2.735920 2.168879 1.093349 2.154189 36 H 8.131768 5.747497 5.876881 4.951727 5.671575 37 H 8.626705 6.565178 6.820559 6.312869 7.046640 38 H 10.105446 8.352829 8.556168 8.275199 8.863432 39 H 8.648174 7.296785 6.938580 7.074612 7.214792 40 H 6.871216 5.155250 4.626767 4.613640 4.791278 41 H 4.049893 3.829038 2.726348 3.862650 3.817542 42 H 5.548068 6.138614 5.438495 6.176472 6.056381 43 H 5.011832 5.081146 4.701149 5.099716 5.346151 44 H 2.716420 1.091080 2.189687 2.810762 4.223003 45 H 3.299290 1.091271 2.177345 2.733163 4.179259 46 H 6.092714 4.227578 2.788826 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171188 1.092970 48 H 5.883198 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722640 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162002 3.764153 2.486931 3.718282 1.402677 26 C 3.865284 6.247863 5.755892 10.289686 6.762627 27 C 4.871916 7.235856 6.549789 10.518401 7.364814 28 C 6.126698 8.529248 7.902806 11.852377 8.744547 29 C 6.579275 8.992590 8.553129 12.906218 9.546102 30 C 5.875524 8.224673 7.967878 12.730213 9.097206 31 C 4.534457 6.863064 6.616156 11.491183 7.769880 32 H 6.779092 7.959111 7.076868 8.932377 7.177170 33 H 5.731350 7.622714 7.225773 11.308411 8.093556 34 H 2.422300 4.171971 3.156874 7.099373 3.771112 35 H 2.119458 4.264777 4.333222 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940788 37 H 4.828989 2.741354 2.729880 4.583012 2.163436 38 H 6.866341 5.069025 4.648033 2.675585 3.408045 39 H 6.187514 5.883573 4.634031 2.675963 3.408639 40 H 3.784647 4.035373 2.687914 4.592330 2.152667 41 H 4.887852 7.130347 6.268557 9.751450 6.896695 42 H 7.643341 10.059211 9.629358 13.923133 10.616101 43 H 6.521971 8.787881 8.672033 13.626736 9.876213 44 H 3.379338 5.139169 5.008489 9.884920 6.130434 45 H 2.556996 3.927580 3.540483 8.132497 4.485911 46 H 2.766967 4.795888 4.187355 8.573597 5.083720 47 H 2.690367 4.482024 4.395351 9.436029 5.582101 48 H 3.436368 5.706799 5.403094 10.241342 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036103 9.076945 9.030517 7.921748 6.711689 27 C 8.697522 9.604572 9.358081 8.135701 7.051833 28 C 10.080763 10.987757 10.716412 9.471822 8.412619 29 C 10.846400 11.853074 11.707765 10.517459 9.376813 30 C 10.332239 11.439095 11.456816 10.361064 9.131147 31 C 8.978962 10.109845 10.189426 9.146386 7.884606 32 H 7.953417 8.405630 8.137950 7.374127 6.863310 33 H 9.106187 10.073671 10.139019 9.241044 8.182241 34 H 5.102343 5.998098 5.845657 4.729256 3.534877 35 H 6.804449 8.074370 8.403125 7.546236 6.171273 36 H 2.932159 4.252794 5.275740 5.289124 4.292073 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246796 9.039214 8.661636 7.387490 6.404954 42 H 11.923443 12.919003 12.744599 11.533576 10.414941 43 H 11.065232 12.224286 12.324733 11.274510 10.011871 44 H 7.094955 8.253691 8.566956 7.790827 6.554461 45 H 5.426299 6.526797 6.825534 6.107145 4.917423 46 H 6.440453 7.428085 7.307355 6.150514 4.919920 47 H 6.779498 7.936368 8.091960 7.127356 5.814957 48 H 7.831837 8.934884 8.934870 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626039 5.614273 6.433277 7.194614 7.204516 33 H 3.176274 3.711878 4.125798 4.112251 3.624207 34 H 3.195795 3.611692 4.996600 5.879338 5.635597 35 H 2.766437 4.044175 5.002279 5.060119 4.107024 36 H 7.302157 8.312181 9.600520 10.033460 9.220989 37 H 8.340598 9.143458 10.514104 11.166343 10.527686 38 H 10.055291 10.628595 12.014158 12.850224 12.390134 39 H 8.143766 8.172657 9.454011 10.591803 10.577428 40 H 5.892784 6.116254 7.454015 8.466865 8.313120 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746286 3.997787 4.938689 4.996657 4.060847 45 H 3.463082 4.490853 5.717366 6.142740 5.438348 46 H 3.324177 3.653332 4.731675 5.436122 5.219455 47 H 4.007229 4.726321 5.636799 5.956636 5.402027 48 H 2.666368 3.192229 3.926178 4.231801 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469454 0.000000 33 H 3.117033 4.163293 0.000000 34 H 4.434857 5.044005 4.993928 0.000000 35 H 2.835623 7.123659 4.774174 3.473888 0.000000 36 H 7.861272 8.764079 8.543545 5.214781 5.207965 37 H 9.150646 8.408856 9.278485 5.630708 6.818252 38 H 11.044631 9.160908 10.911529 7.021592 8.942631 39 H 9.440457 7.427847 9.520315 5.018664 8.083983 40 H 7.126348 6.498488 7.599620 2.751372 5.630528 41 H 3.369672 5.279352 4.275028 3.172779 4.523958 42 H 3.390752 7.975490 4.879318 6.933502 6.066877 43 H 2.136528 7.992456 4.119445 6.556798 4.579392 44 H 2.813766 5.156422 2.672542 3.645169 2.555731 45 H 4.109711 4.603855 3.784607 2.558799 3.023234 46 H 4.246722 7.427924 6.272318 2.645041 3.063049 47 H 4.425811 8.602357 6.839895 3.872952 2.511968 48 H 3.061886 7.887113 5.750233 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312092 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303056 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803440 10.084962 7.322849 5.424618 42 H 11.096205 12.249382 13.921541 11.566287 9.484642 43 H 9.735223 11.177744 13.144252 11.542867 9.235223 44 H 6.030023 7.106989 9.060946 8.305960 6.113286 45 H 4.832916 5.529086 7.345072 6.678268 4.606691 46 H 5.806800 6.876025 8.452952 6.377241 4.041470 47 H 5.372135 6.964917 8.864997 7.546065 5.158729 48 H 6.702952 8.111821 9.923879 8.087079 5.702594 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997107 4.539373 0.000000 45 H 4.566426 7.202120 6.090174 1.771737 0.000000 46 H 3.494471 6.390172 6.053967 4.766587 4.410884 47 H 4.896048 6.869606 5.980933 4.904256 4.824940 48 H 3.557448 5.127815 4.538181 4.413581 4.739239 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1526976614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000032 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3014 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000069 0.000000809 0.000000354 2 9 0.000000246 0.000001166 0.000000675 3 9 -0.000000539 0.000000297 -0.000000154 4 8 -0.000000139 0.000000014 -0.000000389 5 7 0.000000778 -0.000000055 0.000000130 6 7 0.000000973 -0.000000686 0.000000387 7 7 0.000000890 -0.000000625 0.000000209 8 7 -0.000000338 0.000000204 -0.000000059 9 7 -0.000000458 -0.000002068 -0.000001239 10 6 0.000000962 -0.000000932 0.000000157 11 6 0.000001036 0.000000051 0.000000541 12 6 0.000000525 0.000000010 0.000000341 13 6 0.000000071 0.000000446 0.000000158 14 6 -0.000000209 0.000000659 0.000000249 15 6 -0.000000691 0.000000793 0.000000034 16 6 -0.000000032 0.000000364 0.000000058 17 6 0.000000046 0.000000410 0.000000080 18 6 -0.000000111 -0.000000192 0.000000060 19 6 -0.000000122 -0.000001892 -0.000000798 20 6 -0.000000182 -0.000000429 -0.000000267 21 6 -0.000000030 -0.000000607 -0.000000433 22 6 -0.000000070 -0.000000991 -0.000000535 23 6 -0.000000426 -0.000001251 -0.000000770 24 6 -0.000000527 -0.000001152 -0.000000948 25 6 -0.000000410 -0.000000738 -0.000000525 26 6 0.000000027 0.000000477 0.000000286 27 6 -0.000000243 0.000000315 -0.000000020 28 6 -0.000000348 0.000000477 0.000000112 29 6 -0.000000151 0.000000896 0.000000329 30 6 0.000000085 0.000001091 0.000000486 31 6 0.000000119 0.000000954 0.000000454 32 1 0.000001108 -0.000001205 0.000000032 33 1 0.000000996 0.000000148 0.000000667 34 1 -0.000000259 -0.000000190 -0.000000005 35 1 -0.000000041 0.000001007 0.000000442 36 1 0.000000098 0.000000358 0.000000219 37 1 0.000000186 -0.000000377 -0.000000096 38 1 0.000000095 -0.000001145 -0.000000472 39 1 -0.000000632 -0.000001414 -0.000000965 40 1 -0.000000570 -0.000000657 -0.000000580 41 1 -0.000000364 0.000000002 -0.000000193 42 1 -0.000000209 0.000001006 0.000000375 43 1 0.000000172 0.000001406 0.000000755 44 1 0.000000703 0.000000488 0.000000566 45 1 0.000000583 0.000000102 0.000000411 46 1 -0.000000884 0.000000561 -0.000000225 47 1 -0.000000880 0.000001065 0.000000029 48 1 -0.000000763 0.000001030 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000630 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 0.000000062 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= 2.36D-11 DEPred=-2.10D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00269 0.00303 0.00404 0.00495 Eigenvalues --- 0.00802 0.00946 0.01207 0.01389 0.01623 Eigenvalues --- 0.01797 0.01914 0.02040 0.02068 0.02081 Eigenvalues --- 0.02128 0.02140 0.02172 0.02178 0.02184 Eigenvalues --- 0.02186 0.02202 0.02209 0.02217 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02296 0.02401 Eigenvalues --- 0.02485 0.02507 0.03118 0.04621 0.04629 Eigenvalues --- 0.04922 0.05107 0.05428 0.05542 0.05582 Eigenvalues --- 0.05735 0.05992 0.06588 0.06694 0.07090 Eigenvalues --- 0.07442 0.08511 0.08572 0.09812 0.12600 Eigenvalues --- 0.14931 0.15534 0.15804 0.15880 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16020 0.16090 0.16156 0.16861 0.18423 Eigenvalues --- 0.18873 0.19327 0.20714 0.22024 0.22145 Eigenvalues --- 0.22492 0.22924 0.23171 0.23370 0.23866 Eigenvalues --- 0.24118 0.24605 0.24734 0.24893 0.24962 Eigenvalues --- 0.25082 0.25170 0.25793 0.26004 0.27041 Eigenvalues --- 0.27530 0.29125 0.29437 0.29659 0.31080 Eigenvalues --- 0.32213 0.33445 0.34437 0.34490 0.34535 Eigenvalues --- 0.34627 0.34716 0.34813 0.35096 0.35328 Eigenvalues --- 0.35414 0.35462 0.35470 0.35494 0.35510 Eigenvalues --- 0.35686 0.35895 0.35970 0.36399 0.36664 Eigenvalues --- 0.39814 0.40145 0.40912 0.41746 0.42329 Eigenvalues --- 0.42886 0.44026 0.45368 0.45731 0.46573 Eigenvalues --- 0.46799 0.46833 0.47375 0.47561 0.47835 Eigenvalues --- 0.48006 0.48282 0.49207 0.51230 0.51922 Eigenvalues --- 0.52319 0.53643 0.54437 0.56099 0.59277 Eigenvalues --- 0.62879 0.67575 1.25871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-6.57626177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82918288D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55938 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 -0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13952 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13861 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.432578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392333 9.343757 -0.040611 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110673 11.215307 5.090257 6 7 0 2.126703 10.941887 5.936913 7 7 0 2.679276 12.653633 4.564462 8 7 0 -0.489480 7.380056 6.492417 9 7 0 3.766419 4.199170 11.971754 10 6 0 3.039803 11.829207 5.581814 11 6 0 1.457592 12.233519 4.281791 12 6 0 -0.109580 10.439129 5.114535 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352612 8.344853 4.380028 15 6 0 -1.370219 7.119797 3.456186 16 6 0 -1.475514 7.895920 5.810562 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030264 7.772278 19 6 0 2.981141 4.681217 11.261766 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110649 6.362399 10.063649 22 6 0 0.819976 5.786436 10.912739 23 6 0 2.016238 5.273098 10.389650 24 6 0 2.265776 5.345109 9.011978 25 6 0 1.325315 5.920483 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284086 1.975300 28 6 0 1.303908 9.708463 0.660228 29 6 0 0.340401 10.492299 0.044443 30 6 0 -0.778136 10.860162 0.785752 31 6 0 -0.890999 10.436037 2.100112 32 1 0 3.998002 11.886378 6.081028 33 1 0 0.798189 12.634446 3.524743 34 1 0 0.897263 7.979432 5.330462 35 1 0 -2.210774 8.980015 4.144360 36 1 0 -2.733860 7.070151 8.961174 37 1 0 -1.020717 6.775720 10.485748 38 1 0 0.630773 5.739093 11.979698 39 1 0 3.190644 4.948023 8.607392 40 1 0 1.513746 5.969305 7.105194 41 1 0 1.961280 8.671034 2.422530 42 1 0 0.463682 10.805043 -0.986290 43 1 0 -1.564405 11.471545 0.356839 44 1 0 -0.941930 11.087650 4.836921 45 1 0 -0.251062 10.115323 6.147010 46 1 0 -0.490823 6.496986 3.635827 47 1 0 -2.265868 6.520278 3.637769 48 1 0 -1.371842 7.427833 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638671 4.246594 4.795968 0.000000 5 N 5.447374 3.883063 5.609916 2.853088 0.000000 6 N 5.940217 5.185090 6.193172 3.086292 1.350519 7 N 7.633301 5.323897 5.678408 4.517557 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385851 9 N 9.349134 12.699272 13.139703 9.010133 10.180087 10 C 7.220186 5.842960 6.181289 4.074882 2.083277 11 C 6.595758 4.016520 5.282767 3.829025 1.345632 12 C 4.088674 3.015229 5.833948 2.422634 1.446395 13 C 4.036796 2.886147 4.882736 1.404176 2.500707 14 C 2.848788 3.008618 5.879156 2.439889 3.848598 15 C 3.715513 3.808438 5.597355 2.963926 5.059468 16 C 1.737146 4.234041 7.161893 2.932420 4.269137 17 C 1.714592 6.346913 9.525772 4.976481 5.928274 18 C 2.543190 6.359243 8.774848 4.071425 5.348609 19 C 8.188743 11.582812 12.240494 7.975553 9.180441 20 C 3.982807 7.642869 9.471025 4.747997 6.061515 21 C 4.699172 8.734745 10.828180 6.070645 7.055280 22 C 6.073735 9.959962 11.623370 6.957529 7.966081 23 C 6.764583 10.225698 11.202770 6.762267 8.013330 24 C 6.297176 9.316253 9.897201 5.605888 7.153558 25 C 4.981850 7.996993 8.961056 4.468057 6.130004 26 C 5.268143 2.374806 3.627136 2.359971 3.017733 27 C 6.424996 3.624295 2.348533 2.650549 3.665882 28 C 7.595487 4.078087 1.344938 4.036189 4.683276 29 C 7.844372 3.617332 2.353043 4.949958 5.155220 30 C 6.932236 2.343675 3.610296 4.800115 4.714073 31 C 5.611855 1.354363 4.068912 3.688246 3.681701 32 H 8.008387 6.917912 6.820379 4.797007 3.125481 33 H 6.775790 3.409979 5.107023 4.323314 2.135986 34 H 4.098261 4.781083 5.739778 0.978055 3.251789 35 H 2.846023 2.293181 6.231765 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851770 37 H 4.423352 8.746758 11.359929 6.573335 7.305073 38 H 6.769947 10.822331 12.672195 7.978541 8.813832 39 H 7.122432 9.754846 9.733845 5.794108 7.481669 40 H 4.926476 7.376941 7.951187 3.621258 5.634091 41 H 6.560885 4.513688 2.589484 2.251415 3.783335 42 H 8.877829 4.504662 2.597954 5.994366 6.124650 43 H 7.374776 2.555546 4.510125 5.769686 5.443064 44 H 4.150113 2.316545 6.160260 3.362021 2.072114 45 H 3.497714 3.846422 6.772703 2.720711 2.044753 46 H 4.208350 4.651580 5.471096 2.631256 5.190636 47 H 3.463418 4.388637 6.572774 3.946067 5.962722 48 H 4.611393 3.467152 4.882060 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454171 6.447375 0.000000 9 N 9.196315 11.292821 7.632421 0.000000 10 C 1.321811 1.358183 5.751520 9.978816 0.000000 11 C 2.203509 1.322465 5.677504 11.358564 2.087324 12 C 2.435166 3.603377 3.376509 10.048976 3.474087 13 C 3.297620 4.423128 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364845 6.793020 16 C 4.719093 6.438236 1.305107 8.894049 5.992591 17 C 6.040685 8.045466 2.306748 7.760498 7.356303 18 C 5.254938 7.380245 1.378678 6.862403 6.562666 19 C 8.263178 10.416545 6.486573 1.163234 9.130118 20 C 5.645801 7.885287 2.462908 5.393072 6.872487 21 C 6.558003 8.809334 3.732671 4.832399 7.739392 22 C 7.283204 9.534989 4.877863 3.510335 8.358318 23 C 7.209316 9.425748 5.089825 2.592202 8.194238 24 C 6.387433 8.565390 4.252133 3.510752 7.376224 25 C 5.554395 7.757653 2.871246 4.833405 6.675354 26 C 4.022030 4.382243 4.426713 11.344539 4.658214 27 C 4.395687 4.503187 5.181388 11.507773 4.786466 28 C 5.481033 5.080228 6.530861 12.820565 5.633195 29 C 6.173670 5.529220 7.207713 13.914088 6.303695 30 C 5.914323 5.426683 6.690328 13.789432 6.206280 31 C 4.907489 4.872127 5.365872 12.571372 5.432714 32 H 2.101094 2.151207 6.372886 9.687489 1.081956 33 H 3.232378 2.149389 6.170397 12.301068 3.147187 34 H 3.264268 5.060680 1.905898 8.162671 4.412983 35 H 5.086835 6.130624 3.322062 10.947667 6.144324 36 H 6.910974 8.933554 3.350827 7.717497 8.209986 37 H 6.924962 9.126962 4.073589 5.635911 8.128599 38 H 8.113084 10.343740 5.835922 3.493380 9.155645 39 H 6.647544 8.716835 4.891955 3.494457 7.518482 40 H 5.144625 7.245276 2.525595 5.647240 6.244036 41 H 4.187484 4.578700 4.923091 10.697839 4.595470 42 H 7.121453 6.255957 8.280707 14.914977 7.129186 43 H 6.711337 6.091819 7.452588 14.704128 6.973307 44 H 3.263087 3.954703 4.085540 10.978413 4.118127 45 H 2.526087 4.187405 2.767280 9.223268 3.753217 46 H 5.648325 6.986859 2.989970 9.638037 6.684666 47 H 6.643144 7.932923 3.470416 10.546627 7.753333 48 H 6.086296 6.954978 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534457 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481238 17 C 7.214747 4.789589 4.817586 3.915574 4.672455 18 C 6.681893 4.387857 4.269906 3.670713 4.346585 19 C 10.396082 8.971876 8.927517 8.919751 9.263266 20 C 7.401571 5.369087 5.282514 4.933461 5.478185 21 C 8.388046 6.411978 6.528072 6.146230 6.768954 22 C 9.270432 7.492050 7.594607 7.344519 7.885113 23 C 9.277148 7.683347 7.628590 7.543234 7.934186 24 C 8.395119 6.839695 6.597519 6.598952 6.872904 25 C 7.416457 5.641255 5.342360 5.236999 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753828 3.588186 2.534659 3.622759 3.664217 28 C 4.417606 4.729976 3.809727 4.770057 4.655054 29 C 4.715409 5.090299 4.354601 5.125926 5.093131 30 C 4.371141 4.400295 3.851730 4.424434 4.633800 31 C 3.675125 3.114061 2.564708 3.127964 3.614698 32 H 3.132323 4.461039 5.220125 6.638138 7.643814 33 H 1.081053 2.858479 3.602591 4.874225 5.926048 34 H 4.417118 2.666546 1.923658 2.469574 3.064859 35 H 4.905209 2.735922 2.168879 1.093349 2.154189 36 H 8.131744 5.747477 5.876874 4.951728 5.671585 37 H 8.626626 6.565110 6.820522 6.312856 7.046651 38 H 10.105393 8.352780 8.556142 8.275191 8.863441 39 H 8.648280 7.296834 6.938613 7.074620 7.214777 40 H 6.871327 5.155312 4.626811 4.613651 4.791258 41 H 4.049920 3.829036 2.726348 3.862652 3.817547 42 H 5.548069 6.138614 5.438495 6.176474 6.056387 43 H 5.011818 5.081148 4.701149 5.099717 5.346155 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733167 4.179261 46 H 6.092733 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514987 2.171188 1.092970 48 H 5.883208 4.241180 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610838 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545535 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235854 6.549788 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875524 8.224669 7.967876 12.730215 9.097205 31 C 4.534457 6.863059 6.616153 11.491185 7.769879 32 H 6.779106 7.959122 7.076891 8.932435 7.177203 33 H 5.731345 7.622685 7.225765 11.308433 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187519 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687913 4.592331 2.152666 41 H 4.887854 7.130347 6.268557 9.751453 6.896696 42 H 7.643342 10.059209 9.629357 13.923136 10.616101 43 H 6.521970 8.787876 8.672031 13.626738 9.876211 44 H 3.379324 5.139139 5.008469 9.884913 6.130418 45 H 2.556996 3.927561 3.540470 8.132489 4.485899 46 H 2.766967 4.795896 4.187357 8.573593 5.083719 47 H 2.690369 4.482038 4.395356 9.436026 5.582103 48 H 3.436368 5.706806 5.403095 10.241339 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036083 9.076929 9.030518 7.921766 6.711709 27 C 8.697504 9.604557 9.358083 8.135720 7.051854 28 C 10.080746 10.987742 10.716414 9.471841 8.412639 29 C 10.846382 11.853059 11.707767 10.517477 9.376832 30 C 10.332220 11.439079 11.456817 10.361081 9.131165 31 C 8.978942 10.109829 10.189427 9.146403 7.884624 32 H 7.953403 8.405628 8.138002 7.374231 6.863407 33 H 9.106144 10.073639 10.139035 9.241104 8.182298 34 H 5.102326 5.998085 5.845659 4.729275 3.534900 35 H 6.804441 8.074364 8.403125 7.546241 6.171279 36 H 2.932167 4.252797 5.275735 5.289113 4.292062 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246780 9.039200 8.661639 7.387511 6.404977 42 H 11.923426 12.918989 12.744601 11.533594 10.414959 43 H 11.065213 12.224270 12.324733 11.274526 10.011888 44 H 7.094908 8.253651 8.566946 7.790845 6.554481 45 H 5.426253 6.526758 6.825525 6.107165 4.917448 46 H 6.440461 7.428091 7.307351 6.150501 4.919906 47 H 6.779515 7.936382 8.091958 7.127338 5.814937 48 H 7.831841 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626019 5.614244 6.433237 7.194572 7.204482 33 H 3.176300 3.711923 4.125842 4.112280 3.624218 34 H 3.195794 3.611691 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107024 36 H 7.302152 8.312179 9.600519 10.033457 9.220985 37 H 8.340562 9.143425 10.514072 11.166309 10.527651 38 H 10.055265 10.628570 12.014134 12.850199 12.390109 39 H 8.143799 8.172692 9.454046 10.591836 10.577460 40 H 5.892825 6.116297 7.454054 8.466902 8.313155 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746290 3.997792 4.938695 4.996665 4.060856 45 H 3.463082 4.490850 5.717363 6.142741 5.438352 46 H 3.324182 3.653340 4.731684 5.436129 5.219461 47 H 4.007232 4.726327 5.636805 5.956642 5.402031 48 H 2.666371 3.192234 3.926185 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469430 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044022 4.993956 0.000000 35 H 2.835623 7.123660 4.774164 3.473888 0.000000 36 H 7.861266 8.764088 8.543508 5.214778 5.207965 37 H 9.150610 8.408800 9.278399 5.630679 6.818238 38 H 11.044605 9.160876 10.911471 7.021572 8.942622 39 H 9.440488 7.427996 9.520413 5.018696 8.083993 40 H 7.126384 6.498631 7.599721 2.751424 5.630539 41 H 3.369672 5.279326 4.275078 3.172778 4.523959 42 H 3.390752 7.975443 4.879347 6.933501 6.066878 43 H 2.136528 7.992422 4.119442 6.556797 4.579392 44 H 2.813773 5.156423 2.672527 3.645166 2.555725 45 H 4.109716 4.603861 3.784599 2.558795 3.023243 46 H 4.246727 7.427927 6.272345 2.645036 3.063049 47 H 4.425814 8.602361 6.839903 3.872949 2.511967 48 H 3.061891 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312116 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303042 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803409 10.084939 7.322887 5.424663 42 H 11.096203 12.249349 13.921516 11.566320 9.484678 43 H 9.735218 11.177709 13.144226 11.542897 9.235257 44 H 6.029989 7.106912 9.060890 8.306001 6.113335 45 H 4.832895 5.529012 7.345017 6.678310 4.606749 46 H 5.806811 6.876038 8.452962 6.377221 4.041442 47 H 5.372152 6.964946 8.865019 7.546036 5.158691 48 H 6.702962 8.111827 9.923885 8.087067 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483074 5.997115 4.539382 0.000000 45 H 4.566419 7.202120 6.090180 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410883 47 H 4.896053 6.869613 5.980936 4.904250 4.824944 48 H 3.557452 5.127822 4.538187 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524386792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000034 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3334 1992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2076 1018. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000092 0.000000737 0.000000480 2 9 0.000000421 0.000001089 0.000000703 3 9 -0.000000465 0.000000253 -0.000000192 4 8 -0.000000072 -0.000000167 -0.000000121 5 7 0.000000597 -0.000000288 0.000000446 6 7 0.000000786 -0.000000549 0.000000120 7 7 0.000001371 -0.000000618 0.000000464 8 7 -0.000000121 0.000000018 -0.000000216 9 7 -0.000000420 -0.000002100 -0.000001208 10 6 0.000000997 -0.000000712 0.000000052 11 6 0.000000926 -0.000000232 0.000000455 12 6 0.000000580 0.000000212 0.000000301 13 6 -0.000000011 0.000000396 0.000000163 14 6 -0.000000227 0.000000541 0.000000184 15 6 -0.000000718 0.000000935 0.000000027 16 6 -0.000000188 0.000000616 0.000000216 17 6 -0.000000124 0.000000373 0.000000090 18 6 -0.000000144 0.000000050 0.000000038 19 6 -0.000000369 -0.000001699 -0.000001020 20 6 -0.000000166 -0.000000477 -0.000000386 21 6 -0.000000031 -0.000000602 -0.000000258 22 6 -0.000000050 -0.000001080 -0.000000524 23 6 -0.000000252 -0.000001356 -0.000000741 24 6 -0.000000449 -0.000001143 -0.000000728 25 6 -0.000000427 -0.000000723 -0.000000591 26 6 -0.000000087 0.000000545 0.000000176 27 6 -0.000000210 0.000000281 0.000000001 28 6 -0.000000397 0.000000537 0.000000072 29 6 -0.000000115 0.000000865 0.000000292 30 6 0.000000053 0.000001086 0.000000601 31 6 -0.000000013 0.000000959 0.000000503 32 1 0.000001071 -0.000001219 0.000000027 33 1 0.000000931 0.000000229 0.000000550 34 1 -0.000000179 -0.000000181 -0.000000087 35 1 -0.000000044 0.000001016 0.000000413 36 1 0.000000025 0.000000334 0.000000172 37 1 0.000000173 -0.000000442 -0.000000083 38 1 0.000000051 -0.000001161 -0.000000497 39 1 -0.000000637 -0.000001366 -0.000000994 40 1 -0.000000518 -0.000000617 -0.000000587 41 1 -0.000000408 0.000000013 -0.000000201 42 1 -0.000000214 0.000001017 0.000000349 43 1 0.000000175 0.000001411 0.000000741 44 1 0.000000678 0.000000511 0.000000610 45 1 0.000000569 0.000000060 0.000000328 46 1 -0.000000847 0.000000550 -0.000000207 47 1 -0.000000844 0.000001091 0.000000031 48 1 -0.000000754 0.000001008 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000045 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 DE= -3.18D-12 DEPred=-2.43D-11 R= 1.31D-01 Trust test= 1.31D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00258 0.00306 0.00403 0.00514 Eigenvalues --- 0.00799 0.00942 0.01190 0.01401 0.01621 Eigenvalues --- 0.01797 0.01913 0.02038 0.02068 0.02082 Eigenvalues --- 0.02128 0.02139 0.02171 0.02177 0.02184 Eigenvalues --- 0.02187 0.02202 0.02209 0.02218 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02296 0.02399 Eigenvalues --- 0.02485 0.02506 0.03112 0.04622 0.04625 Eigenvalues --- 0.04889 0.05098 0.05435 0.05541 0.05581 Eigenvalues --- 0.05736 0.05975 0.06584 0.06697 0.07094 Eigenvalues --- 0.07440 0.08521 0.08574 0.09800 0.12601 Eigenvalues --- 0.14932 0.15533 0.15796 0.15870 0.15955 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16020 0.16090 0.16161 0.16872 0.18357 Eigenvalues --- 0.18861 0.19334 0.20647 0.22018 0.22106 Eigenvalues --- 0.22439 0.22922 0.23162 0.23377 0.23871 Eigenvalues --- 0.24118 0.24594 0.24735 0.24890 0.24964 Eigenvalues --- 0.25081 0.25179 0.25797 0.26006 0.27014 Eigenvalues --- 0.27524 0.29170 0.29439 0.29643 0.31099 Eigenvalues --- 0.32222 0.33453 0.34423 0.34488 0.34532 Eigenvalues --- 0.34612 0.34716 0.34812 0.35117 0.35328 Eigenvalues --- 0.35414 0.35462 0.35469 0.35493 0.35514 Eigenvalues --- 0.35684 0.35910 0.35970 0.36391 0.36664 Eigenvalues --- 0.39809 0.40144 0.40869 0.41746 0.42326 Eigenvalues --- 0.42876 0.43992 0.45368 0.45748 0.46578 Eigenvalues --- 0.46782 0.46824 0.47369 0.47570 0.47844 Eigenvalues --- 0.48003 0.48308 0.49178 0.51155 0.51913 Eigenvalues --- 0.52271 0.53636 0.54412 0.56106 0.59262 Eigenvalues --- 0.62925 0.67533 1.25853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.29396105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87488757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55938 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00001 -0.00001 3.11671 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11457 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55339 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58366 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00002 -0.00002 1.55609 D18 -0.59003 -0.00000 0.00000 -0.00002 -0.00002 -0.59004 D19 -2.62841 -0.00000 0.00000 -0.00002 -0.00002 -2.62843 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 0.00000 0.00000 0.00001 0.00001 -3.12394 D28 0.01393 0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 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0.00000 0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.227591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979813 6.699718 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392320 9.343744 -0.040619 4 8 0 1.083738 8.428032 4.481594 5 7 0 1.110682 11.215302 5.090258 6 7 0 2.126698 10.941884 5.936931 7 7 0 2.679308 12.653603 4.564461 8 7 0 -0.489482 7.380065 6.492420 9 7 0 3.766429 4.199187 11.971753 10 6 0 3.039813 11.829188 5.581830 11 6 0 1.457623 12.233497 4.281780 12 6 0 -0.109579 10.439136 5.114531 13 6 0 -0.053059 9.196332 4.183066 14 6 0 -1.352617 8.344861 4.380031 15 6 0 -1.370228 7.119805 3.456189 16 6 0 -1.475516 7.895928 5.810566 17 6 0 -2.183674 7.277718 8.054574 18 6 0 -0.864121 7.030265 7.772279 19 6 0 2.981149 4.681231 11.261765 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110668 6.362361 10.063644 22 6 0 0.819960 5.786402 10.912734 23 6 0 2.016243 5.273108 10.389650 24 6 0 2.265799 5.345158 9.011983 25 6 0 1.325334 5.920529 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284081 1.975296 28 6 0 1.303898 9.708455 0.660223 29 6 0 0.340391 10.492293 0.044439 30 6 0 -0.778142 10.860161 0.785750 31 6 0 -0.891003 10.436039 2.100111 32 1 0 3.998006 11.886356 6.081056 33 1 0 0.798234 12.634421 3.524718 34 1 0 0.897259 7.979438 5.330464 35 1 0 -2.210777 8.980025 4.144365 36 1 0 -2.733867 7.070139 8.961170 37 1 0 -1.020753 6.775647 10.485742 38 1 0 0.630742 5.739027 11.979689 39 1 0 3.190683 4.948107 8.607401 40 1 0 1.513780 5.969381 7.105204 41 1 0 1.961271 8.671027 2.422525 42 1 0 0.463670 10.805035 -0.986295 43 1 0 -1.564410 11.471546 0.356838 44 1 0 -0.941922 11.087663 4.836912 45 1 0 -0.251068 10.115333 6.147006 46 1 0 -0.490832 6.496992 3.635828 47 1 0 -2.265877 6.520287 3.637775 48 1 0 -1.371853 7.427841 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795970 0.000000 5 N 5.447384 3.883069 5.609922 2.853081 0.000000 6 N 5.940216 5.185096 6.193198 3.086295 1.350519 7 N 7.633313 5.323912 5.678406 4.517539 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385844 9 N 9.349135 12.699269 13.139700 9.010129 10.180071 10 C 7.220188 5.842971 6.181311 4.074875 2.083277 11 C 6.595775 4.016533 5.282752 3.829005 1.345632 12 C 4.088687 3.015226 5.833949 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879155 2.439889 3.848597 15 C 3.715506 3.808436 5.597351 2.963927 5.059466 16 C 1.737145 4.234041 7.161892 2.932419 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928281 18 C 2.543190 6.359245 8.774848 4.071426 5.348609 19 C 8.188744 11.582809 12.240491 7.975550 9.180427 20 C 3.982807 7.642869 9.471025 4.747996 6.061511 21 C 4.699171 8.734758 10.828191 6.070657 7.055303 22 C 6.073735 9.959972 11.623379 6.957539 7.966098 23 C 6.764584 10.225696 11.202768 6.762265 8.013318 24 C 6.297178 9.316241 9.897186 5.605872 7.153518 25 C 4.981851 7.996979 8.961041 4.468038 6.129963 26 C 5.268146 2.374805 3.627136 2.359972 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595488 4.078087 1.344938 4.036191 4.683283 29 C 7.844374 3.617332 2.353043 4.949959 5.155229 30 C 6.932239 2.343675 3.610296 4.800116 4.714082 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008383 6.917924 6.820411 4.797003 3.125481 33 H 6.775816 3.409994 5.106985 4.323290 2.135986 34 H 4.098262 4.781082 5.739780 0.978055 3.251779 35 H 2.846025 2.293181 6.231764 3.357417 4.113790 36 H 2.448535 7.257894 10.605625 6.040247 6.851780 37 H 4.423351 8.746783 11.359950 6.573359 7.305122 38 H 6.769946 10.822348 12.672211 7.978557 8.813864 39 H 7.122434 9.754824 9.733820 5.794081 7.481607 40 H 4.926479 7.376916 7.951160 3.621219 5.634021 41 H 6.560885 4.513687 2.589484 2.251417 3.783337 42 H 8.877830 4.504662 2.597954 5.994368 6.124658 43 H 7.374779 2.555546 4.510125 5.769687 5.443073 44 H 4.150137 2.316540 6.160255 3.362021 2.072115 45 H 3.497723 3.846415 6.772707 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190632 47 H 3.463406 4.388635 6.572769 3.946067 5.962720 48 H 4.611386 3.467149 4.882056 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196290 11.292783 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978777 0.000000 11 C 2.203508 1.322465 5.677495 11.358539 2.087324 12 C 2.435165 3.603378 3.376510 10.048974 3.474087 13 C 3.297625 4.423123 2.970254 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743767 6.946217 3.172089 10.364848 6.793018 16 C 4.719085 6.438231 1.305107 8.894049 5.992583 17 C 6.040681 8.045472 2.306748 7.760500 7.356300 18 C 5.254927 7.380238 1.378678 6.862403 6.562653 19 C 8.263154 10.416511 6.486573 1.163234 9.130082 20 C 5.645787 7.885272 2.462908 5.393073 6.872467 21 C 6.558018 8.809353 3.732675 4.832399 7.739404 22 C 7.283212 9.534999 4.877866 3.510335 8.358323 23 C 7.209294 9.425719 5.089825 2.592202 8.194206 24 C 6.387381 8.565325 4.252130 3.510752 7.376157 25 C 5.554342 7.757592 2.871242 4.833405 6.675290 26 C 4.022044 4.382244 4.426712 11.344536 4.658225 27 C 4.395708 4.503183 5.181387 11.507770 4.786480 28 C 5.481058 5.080229 6.530860 12.820562 5.633216 29 C 6.173693 5.529231 7.207713 13.914084 6.303718 30 C 5.914341 5.426698 6.690327 13.789429 6.206301 31 C 4.907503 4.872139 5.365872 12.571369 5.432729 32 H 2.101094 2.151207 6.372866 9.687440 1.081956 33 H 3.232378 2.149390 6.170391 12.301047 3.147187 34 H 3.264262 5.060660 1.905896 8.162668 4.412969 35 H 5.086833 6.130627 3.322062 10.947667 6.144324 36 H 6.910971 8.933565 3.350827 7.717501 8.209985 37 H 6.925002 9.127014 4.073596 5.635910 8.128642 38 H 8.113109 10.343770 5.835925 3.493380 9.155670 39 H 6.647469 8.716739 4.891950 3.494457 7.518385 40 H 5.144542 7.245181 2.525588 5.647239 6.243940 41 H 4.187506 4.578687 4.923090 10.697836 4.595480 42 H 7.121477 6.255969 8.280706 14.914974 7.129212 43 H 6.711353 6.091839 7.452587 14.704125 6.973329 44 H 3.263085 3.954707 4.085547 10.978416 4.118128 45 H 2.526082 4.187406 2.767281 9.223272 3.753214 46 H 5.648327 6.986845 2.989973 9.638041 6.684660 47 H 6.643143 7.932917 3.470418 10.546631 7.753330 48 H 6.086302 6.954974 4.179107 11.326748 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214760 4.789602 4.817591 3.915574 4.672449 18 C 6.681893 4.387865 4.269908 3.670713 4.346584 19 C 10.396059 8.971876 8.927516 8.919751 9.263268 20 C 7.401564 5.369092 5.282515 4.933461 5.478185 21 C 8.388070 6.412005 6.528086 6.146235 6.768950 22 C 9.270448 7.492072 7.594618 7.344523 7.885110 23 C 9.277130 7.683348 7.628589 7.543235 7.934189 24 C 8.395069 6.839675 6.597506 6.598949 6.872911 25 C 7.416409 5.641234 5.342345 5.236995 5.562469 26 C 3.319587 2.518513 1.525002 2.538037 2.997854 27 C 3.753814 3.588187 2.534659 3.622758 3.664213 28 C 4.417596 4.729976 3.809727 4.770056 4.655049 29 C 4.715407 5.090298 4.354601 5.125925 5.093127 30 C 4.371147 4.400294 3.851730 4.424433 4.633797 31 C 3.675130 3.114059 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643813 33 H 1.081054 2.858480 3.602579 4.874223 5.926037 34 H 4.417100 2.666546 1.923658 2.469575 3.064862 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131761 5.747491 5.876879 4.951727 5.671578 37 H 8.626681 6.565158 6.820548 6.312865 7.046644 38 H 10.105428 8.352813 8.556160 8.275197 8.863435 39 H 8.648203 7.296798 6.938589 7.074614 7.214788 40 H 6.871247 5.155268 4.626780 4.613643 4.791272 41 H 4.049900 3.829038 2.726348 3.862650 3.817544 42 H 5.548069 6.138614 5.438495 6.176472 6.056382 43 H 5.011829 5.081147 4.701149 5.099716 5.346151 44 H 2.716417 1.091080 2.189687 2.810761 4.223002 45 H 3.299289 1.091271 2.177346 2.733164 4.179259 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171188 1.092970 48 H 5.883201 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028464 2.502827 3.717663 1.403255 22 C 5.979250 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206758 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235856 6.549789 10.518401 7.364814 28 C 6.126698 8.529248 7.902806 11.852378 8.744547 29 C 6.579275 8.992590 8.553128 12.906218 9.546101 30 C 5.875524 8.224671 7.967878 12.730213 9.097205 31 C 4.534457 6.863062 6.616155 11.491183 7.769879 32 H 6.779095 7.959113 7.076873 8.932389 7.177177 33 H 5.731349 7.622706 7.225770 11.308415 8.093555 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741357 2.729880 4.583013 2.163436 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187515 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130348 6.268557 9.751450 6.896696 42 H 7.643341 10.059210 9.629358 13.923133 10.616101 43 H 6.521970 8.787880 8.672032 13.626735 9.876212 44 H 3.379334 5.139161 5.008483 9.884917 6.130430 45 H 2.556996 3.927574 3.540479 8.132494 4.485907 46 H 2.766967 4.795890 4.187356 8.573597 5.083720 47 H 2.690368 4.482028 4.395353 9.436029 5.582102 48 H 3.436368 5.706801 5.403094 10.241342 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036097 9.076940 9.030517 7.921752 6.711694 27 C 8.697516 9.604567 9.358081 8.135706 7.051839 28 C 10.080758 10.987752 10.716412 9.471827 8.412624 29 C 10.846395 11.853069 11.707765 10.517464 9.376818 30 C 10.332233 11.439089 11.456816 10.361068 9.131151 31 C 8.978956 10.109840 10.189425 9.146390 7.884610 32 H 7.953410 8.405625 8.137961 7.374153 6.863335 33 H 9.106173 10.073660 10.139022 9.241059 8.182256 34 H 5.102337 5.998093 5.845657 4.729261 3.534883 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932162 4.252795 5.275738 5.289121 4.292070 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246792 9.039209 8.661636 7.387496 6.404961 42 H 11.923438 12.918998 12.744599 11.533581 10.414946 43 H 11.065226 12.224281 12.324732 11.274514 10.011875 44 H 7.094941 8.253679 8.566953 7.790831 6.554467 45 H 5.426285 6.526784 6.825531 6.107150 4.917430 46 H 6.440456 7.428087 7.307354 6.150511 4.919916 47 H 6.779504 7.936373 8.091960 7.127351 5.814951 48 H 7.831839 8.934885 8.934869 7.822099 6.539888 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626033 5.614265 6.433265 7.194602 7.204507 33 H 3.176282 3.711890 4.125809 4.112259 3.624211 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766437 4.044176 5.002279 5.060119 4.107024 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340587 9.143449 10.514095 11.166333 10.527676 38 H 10.055283 10.628587 12.014151 12.850216 12.390126 39 H 8.143775 8.172666 9.454021 10.591812 10.577437 40 H 5.892796 6.116266 7.454026 8.466876 8.313130 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996658 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324178 3.653334 4.731678 5.436124 5.219457 47 H 4.007229 4.726323 5.636801 5.956638 5.402028 48 H 2.666368 3.192231 3.926180 4.231803 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469448 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044009 4.993936 0.000000 35 H 2.835622 7.123659 4.774172 3.473888 0.000000 36 H 7.861270 8.764081 8.543534 5.214780 5.207965 37 H 9.150635 8.408837 9.278459 5.630699 6.818248 38 H 11.044623 9.160895 10.911510 7.021585 8.942629 39 H 9.440465 7.427886 9.520341 5.018672 8.083986 40 H 7.126358 6.498527 7.599648 2.751387 5.630531 41 H 3.369672 5.279344 4.275041 3.172779 4.523958 42 H 3.390752 7.975477 4.879326 6.933502 6.066877 43 H 2.136528 7.992447 4.119445 6.556798 4.579391 44 H 2.813767 5.156423 2.672538 3.645168 2.555729 45 H 4.109712 4.603857 3.784605 2.558798 3.023236 46 H 4.246723 7.427923 6.272325 2.645040 3.063049 47 H 4.425811 8.602357 6.839897 3.872951 2.511968 48 H 3.061887 7.887110 5.750239 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312100 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803431 10.084955 7.322860 5.424631 42 H 11.096204 12.249372 13.921533 11.566296 9.484653 43 H 9.735222 11.177734 13.144243 11.542875 9.235233 44 H 6.030014 7.106967 9.060930 8.305971 6.113300 45 H 4.832910 5.529064 7.345055 6.678280 4.606708 46 H 5.806804 6.876030 8.452955 6.377236 4.041462 47 H 5.372140 6.964926 8.865004 7.546057 5.158718 48 H 6.702955 8.111823 9.923881 8.087075 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539375 0.000000 45 H 4.566424 7.202119 6.090175 1.771737 0.000000 46 H 3.494473 6.390174 6.053968 4.766586 4.410884 47 H 4.896050 6.869608 5.980934 4.904255 4.824941 48 H 3.557450 5.127817 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1526901955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3256 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2460 1408. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000067 0.000000826 0.000000340 2 9 0.000000264 0.000001163 0.000000677 3 9 -0.000000539 0.000000291 -0.000000151 4 8 -0.000000191 0.000000013 -0.000000263 5 7 0.000000929 -0.000000036 0.000000219 6 7 0.000000816 -0.000000673 0.000000230 7 7 0.000000931 -0.000000512 0.000000156 8 7 -0.000000292 0.000000158 0.000000010 9 7 -0.000000407 -0.000002098 -0.000001194 10 6 0.000000971 -0.000001005 0.000000266 11 6 0.000000903 -0.000000091 0.000000506 12 6 0.000000567 0.000000117 0.000000375 13 6 0.000000072 0.000000394 0.000000158 14 6 -0.000000204 0.000000685 0.000000221 15 6 -0.000000698 0.000000798 0.000000017 16 6 -0.000000092 0.000000382 0.000000109 17 6 0.000000072 0.000000371 0.000000116 18 6 -0.000000104 -0.000000123 -0.000000076 19 6 -0.000000287 -0.000001794 -0.000000941 20 6 -0.000000192 -0.000000431 -0.000000292 21 6 0.000000007 -0.000000623 -0.000000350 22 6 -0.000000043 -0.000001012 -0.000000529 23 6 -0.000000372 -0.000001271 -0.000000780 24 6 -0.000000511 -0.000001165 -0.000000856 25 6 -0.000000386 -0.000000761 -0.000000522 26 6 0.000000025 0.000000488 0.000000264 27 6 -0.000000276 0.000000323 0.000000013 28 6 -0.000000307 0.000000469 0.000000084 29 6 -0.000000163 0.000000894 0.000000321 30 6 0.000000054 0.000001105 0.000000512 31 6 0.000000145 0.000000925 0.000000468 32 1 0.000001155 -0.000001195 0.000000054 33 1 0.000001020 0.000000152 0.000000666 34 1 -0.000000221 -0.000000165 -0.000000100 35 1 -0.000000048 0.000000988 0.000000444 36 1 0.000000068 0.000000359 0.000000218 37 1 0.000000171 -0.000000388 -0.000000095 38 1 0.000000084 -0.000001150 -0.000000495 39 1 -0.000000646 -0.000001394 -0.000000970 40 1 -0.000000559 -0.000000644 -0.000000577 41 1 -0.000000372 0.000000003 -0.000000200 42 1 -0.000000210 0.000001010 0.000000362 43 1 0.000000175 0.000001408 0.000000749 44 1 0.000000698 0.000000472 0.000000587 45 1 0.000000578 0.000000090 0.000000363 46 1 -0.000000881 0.000000556 -0.000000223 47 1 -0.000000875 0.000001070 0.000000032 48 1 -0.000000762 0.000001022 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000042 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= -1.23D-11 DEPred=-1.23D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00267 0.00303 0.00403 0.00494 Eigenvalues --- 0.00802 0.00945 0.01206 0.01393 0.01623 Eigenvalues --- 0.01797 0.01915 0.02039 0.02068 0.02081 Eigenvalues --- 0.02128 0.02140 0.02171 0.02177 0.02184 Eigenvalues --- 0.02187 0.02202 0.02209 0.02218 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02297 0.02400 Eigenvalues --- 0.02485 0.02507 0.03119 0.04621 0.04630 Eigenvalues --- 0.04917 0.05106 0.05429 0.05542 0.05582 Eigenvalues --- 0.05736 0.05994 0.06590 0.06700 0.07090 Eigenvalues --- 0.07438 0.08516 0.08573 0.09814 0.12599 Eigenvalues --- 0.14932 0.15536 0.15803 0.15880 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16020 0.16093 0.16159 0.16859 0.18427 Eigenvalues --- 0.18873 0.19325 0.20692 0.22024 0.22142 Eigenvalues --- 0.22483 0.22925 0.23167 0.23369 0.23865 Eigenvalues --- 0.24109 0.24612 0.24737 0.24887 0.24963 Eigenvalues --- 0.25082 0.25168 0.25794 0.26012 0.27025 Eigenvalues --- 0.27515 0.29148 0.29440 0.29658 0.31095 Eigenvalues --- 0.32225 0.33447 0.34438 0.34491 0.34533 Eigenvalues --- 0.34624 0.34715 0.34813 0.35127 0.35328 Eigenvalues --- 0.35414 0.35462 0.35468 0.35494 0.35514 Eigenvalues --- 0.35686 0.35900 0.35969 0.36392 0.36669 Eigenvalues --- 0.39812 0.40159 0.40904 0.41748 0.42329 Eigenvalues --- 0.42887 0.44026 0.45368 0.45745 0.46571 Eigenvalues --- 0.46805 0.46835 0.47381 0.47567 0.47848 Eigenvalues --- 0.48007 0.48299 0.49217 0.51164 0.51868 Eigenvalues --- 0.52284 0.53636 0.54393 0.56090 0.59284 Eigenvalues --- 0.62921 0.67561 1.25876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.86375942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83899479D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 -0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.058801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699718 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392333 9.343756 -0.040612 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126702 10.941886 5.936915 7 7 0 2.679279 12.653631 4.564463 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199172 11.971753 10 6 0 3.039803 11.829205 5.581815 11 6 0 1.457594 12.233517 4.281790 12 6 0 -0.109580 10.439130 5.114534 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895921 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981142 4.681219 11.261765 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110650 6.362396 10.063648 22 6 0 0.819975 5.786434 10.912739 23 6 0 2.016238 5.273099 10.389650 24 6 0 2.265778 5.345112 9.011978 25 6 0 1.325316 5.920487 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303907 9.708463 0.660228 29 6 0 0.340400 10.492299 0.044442 30 6 0 -0.778136 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886376 6.081031 33 1 0 0.798193 12.634444 3.524741 34 1 0 0.897262 7.979433 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020719 6.775715 10.485748 38 1 0 0.630771 5.739088 11.979697 39 1 0 3.190647 4.948029 8.607392 40 1 0 1.513749 5.969310 7.105195 41 1 0 1.961280 8.671033 2.422530 42 1 0 0.463681 10.805043 -0.986290 43 1 0 -1.564405 11.471545 0.356838 44 1 0 -0.941930 11.087651 4.836920 45 1 0 -0.251063 10.115324 6.147009 46 1 0 -0.490823 6.496987 3.635827 47 1 0 -2.265868 6.520278 3.637769 48 1 0 -1.371842 7.427834 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447375 3.883063 5.609917 2.853087 0.000000 6 N 5.940217 5.185091 6.193174 3.086292 1.350519 7 N 7.633302 5.323899 5.678408 4.517555 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385851 9 N 9.349135 12.699271 13.139703 9.010132 10.180085 10 C 7.220185 5.842961 6.181291 4.074881 2.083277 11 C 6.595759 4.016521 5.282766 3.829023 1.345632 12 C 4.088675 3.015228 5.833948 2.422634 1.446395 13 C 4.036796 2.886147 4.882736 1.404176 2.500707 14 C 2.848788 3.008618 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059468 16 C 1.737146 4.234041 7.161893 2.932420 4.269137 17 C 1.714592 6.346913 9.525772 4.976481 5.928274 18 C 2.543190 6.359243 8.774848 4.071425 5.348609 19 C 8.188743 11.582811 12.240494 7.975553 9.180440 20 C 3.982807 7.642868 9.471025 4.747997 6.061515 21 C 4.699172 8.734746 10.828181 6.070646 7.055281 22 C 6.073735 9.959962 11.623371 6.957530 7.966082 23 C 6.764583 10.225697 11.202770 6.762267 8.013328 24 C 6.297176 9.316252 9.897199 5.605887 7.153554 25 C 4.981850 7.996991 8.961054 4.468055 6.130000 26 C 5.268143 2.374806 3.627136 2.359971 3.017733 27 C 6.424997 3.624294 2.348533 2.650549 3.665883 28 C 7.595488 4.078087 1.344938 4.036189 4.683276 29 C 7.844372 3.617332 2.353043 4.949958 5.155221 30 C 6.932236 2.343675 3.610296 4.800115 4.714074 31 C 5.611855 1.354363 4.068912 3.688246 3.681702 32 H 8.008386 6.917913 6.820381 4.797006 3.125481 33 H 6.775792 3.409981 5.107020 4.323312 2.135986 34 H 4.098261 4.781083 5.739778 0.978055 3.251788 35 H 2.846023 2.293181 6.231765 3.357417 4.113789 36 H 2.448536 7.257888 10.605625 6.040244 6.851770 37 H 4.423352 8.746759 11.359930 6.573337 7.305076 38 H 6.769947 10.822332 12.672196 7.978542 8.813833 39 H 7.122432 9.754844 9.733843 5.794106 7.481664 40 H 4.926476 7.376939 7.951185 3.621255 5.634086 41 H 6.560885 4.513688 2.589484 2.251415 3.783335 42 H 8.877829 4.504662 2.597954 5.994366 6.124651 43 H 7.374776 2.555546 4.510125 5.769686 5.443065 44 H 4.150115 2.316545 6.160259 3.362021 2.072114 45 H 3.497714 3.846421 6.772704 2.720712 2.044753 46 H 4.208350 4.651580 5.471096 2.631255 5.190636 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467151 4.882060 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196312 11.292817 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978812 0.000000 11 C 2.203509 1.322465 5.677504 11.358561 2.087324 12 C 2.435166 3.603377 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364845 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992590 17 C 6.040684 8.045465 2.306748 7.760498 7.356302 18 C 5.254936 7.380243 1.378678 6.862403 6.562664 19 C 8.263175 10.416542 6.486573 1.163234 9.130114 20 C 5.645800 7.885285 2.462908 5.393072 6.872485 21 C 6.558003 8.809334 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877863 3.510335 8.358317 23 C 7.209313 9.425745 5.089825 2.592202 8.194234 24 C 6.387428 8.565385 4.252133 3.510752 7.376218 25 C 5.554390 7.757648 2.871246 4.833405 6.675348 26 C 4.022031 4.382243 4.426713 11.344538 4.658215 27 C 4.395689 4.503187 5.181388 11.507772 4.786467 28 C 5.481035 5.080228 6.530861 12.820564 5.633197 29 C 6.173672 5.529222 7.207713 13.914087 6.303697 30 C 5.914325 5.426685 6.690327 13.789431 6.206282 31 C 4.907491 4.872129 5.365872 12.571371 5.432715 32 H 2.101094 2.151207 6.372884 9.687484 1.081956 33 H 3.232378 2.149389 6.170396 12.301066 3.147187 34 H 3.264267 5.060678 1.905897 8.162670 4.412982 35 H 5.086835 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933554 3.350827 7.717497 8.209985 37 H 6.924964 9.126965 4.073590 5.635911 8.128601 38 H 8.113084 10.343741 5.835922 3.493380 9.155646 39 H 6.647538 8.716827 4.891954 3.494457 7.518474 40 H 5.144619 7.245269 2.525594 5.647240 6.244029 41 H 4.187486 4.578699 4.923091 10.697839 4.595470 42 H 7.121456 6.255958 8.280707 14.914976 7.129188 43 H 6.711338 6.091821 7.452588 14.704127 6.973309 44 H 3.263087 3.954703 4.085540 10.978414 4.118127 45 H 2.526086 4.187405 2.767280 9.223268 3.753217 46 H 5.648325 6.986857 2.989970 9.638036 6.684665 47 H 6.643144 7.932922 3.470416 10.546627 7.753333 48 H 6.086296 6.954978 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214748 4.789590 4.817586 3.915574 4.672454 18 C 6.681893 4.387857 4.269906 3.670713 4.346585 19 C 10.396079 8.971876 8.927517 8.919751 9.263265 20 C 7.401570 5.369087 5.282514 4.933461 5.478185 21 C 8.388047 6.411980 6.528073 6.146230 6.768953 22 C 9.270433 7.492051 7.594607 7.344519 7.885112 23 C 9.277146 7.683347 7.628590 7.543234 7.934186 24 C 8.395115 6.839694 6.597518 6.598951 6.872904 25 C 7.416453 5.641254 5.342359 5.236999 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588186 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715409 5.090299 4.354601 5.125926 5.093130 30 C 4.371142 4.400295 3.851730 4.424434 4.633800 31 C 3.675126 3.114060 2.564708 3.127964 3.614697 32 H 3.132323 4.461039 5.220124 6.638138 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926048 34 H 4.417117 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626629 6.565114 6.820523 6.312857 7.046651 38 H 10.105395 8.352782 8.556143 8.275192 8.863440 39 H 8.648274 7.296831 6.938611 7.074619 7.214777 40 H 6.871321 5.155309 4.626808 4.613650 4.791258 41 H 4.049919 3.829036 2.726348 3.862651 3.817547 42 H 5.548070 6.138614 5.438495 6.176474 6.056386 43 H 5.011819 5.081148 4.701149 5.099717 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733167 4.179261 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514987 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762626 27 C 4.871917 7.235854 6.549788 10.518403 7.364813 28 C 6.126699 8.529247 7.902806 11.852380 8.744546 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875524 8.224669 7.967876 12.730215 9.097205 31 C 4.534457 6.863059 6.616153 11.491185 7.769878 32 H 6.779105 7.959121 7.076889 8.932430 7.177200 33 H 5.731346 7.622686 7.225765 11.308431 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583013 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130347 6.268557 9.751453 6.896696 42 H 7.643342 10.059209 9.629357 13.923135 10.616100 43 H 6.521970 8.787876 8.672031 13.626737 9.876211 44 H 3.379325 5.139141 5.008470 9.884914 6.130419 45 H 2.556996 3.927562 3.540470 8.132490 4.485899 46 H 2.766967 4.795896 4.187357 8.573593 5.083719 47 H 2.690369 4.482037 4.395355 9.436025 5.582103 48 H 3.436368 5.706806 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030517 7.921765 6.711708 27 C 8.697505 9.604557 9.358082 8.135719 7.051852 28 C 10.080747 10.987743 10.716413 9.471840 8.412637 29 C 10.846383 11.853060 11.707766 10.517476 9.376831 30 C 10.332221 11.439080 11.456817 10.361080 9.131163 31 C 8.978943 10.109829 10.189426 9.146402 7.884623 32 H 7.953402 8.405626 8.137997 7.374224 6.863401 33 H 9.106146 10.073641 10.139034 9.241100 8.182295 34 H 5.102327 5.998085 5.845658 4.729274 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246781 9.039200 8.661638 7.387510 6.404975 42 H 11.923427 12.918989 12.744600 11.533593 10.414958 43 H 11.065214 12.224271 12.324733 11.274525 10.011886 44 H 7.094910 8.253653 8.566947 7.790844 6.554480 45 H 5.426255 6.526760 6.825525 6.107164 4.917447 46 H 6.440461 7.428090 7.307351 6.150501 4.919907 47 H 6.779514 7.936381 8.091958 7.127338 5.814938 48 H 7.831841 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626020 5.614245 6.433239 7.194575 7.204485 33 H 3.176299 3.711920 4.125840 4.112279 3.624218 34 H 3.195794 3.611691 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107024 36 H 7.302152 8.312179 9.600519 10.033457 9.220985 37 H 8.340564 9.143427 10.514074 11.166311 10.527653 38 H 10.055266 10.628571 12.014135 12.850200 12.390110 39 H 8.143797 8.172690 9.454044 10.591834 10.577458 40 H 5.892823 6.116294 7.454052 8.466900 8.313153 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746290 3.997791 4.938694 4.996664 4.060855 45 H 3.463082 4.490850 5.717363 6.142741 5.438352 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007232 4.726326 5.636805 5.956642 5.402031 48 H 2.666371 3.192234 3.926184 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469431 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044021 4.993954 0.000000 35 H 2.835623 7.123660 4.774165 3.473888 0.000000 36 H 7.861266 8.764087 8.543510 5.214778 5.207965 37 H 9.150611 8.408802 9.278403 5.630680 6.818239 38 H 11.044607 9.160876 10.911473 7.021572 8.942623 39 H 9.440486 7.427986 9.520408 5.018694 8.083992 40 H 7.126382 6.498622 7.599716 2.751422 5.630538 41 H 3.369672 5.279327 4.275075 3.172778 4.523959 42 H 3.390752 7.975446 4.879346 6.933501 6.066878 43 H 2.136528 7.992424 4.119443 6.556797 4.579392 44 H 2.813772 5.156423 2.672528 3.645166 2.555725 45 H 4.109715 4.603861 3.784600 2.558795 3.023243 46 H 4.246726 7.427926 6.272343 2.645036 3.063049 47 H 4.425814 8.602360 6.839903 3.872950 2.511967 48 H 3.061890 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803411 10.084939 7.322884 5.424661 42 H 11.096203 12.249350 13.921517 11.566318 9.484676 43 H 9.735218 11.177711 13.144227 11.542895 9.235255 44 H 6.029991 7.106917 9.060893 8.305999 6.113333 45 H 4.832896 5.529016 7.345020 6.678308 4.606746 46 H 5.806810 6.876038 8.452961 6.377222 4.041443 47 H 5.372151 6.964945 8.865018 7.546037 5.158692 48 H 6.702961 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997115 4.539381 0.000000 45 H 4.566420 7.202120 6.090179 1.771737 0.000000 46 H 3.494478 6.390179 6.053972 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904251 4.824944 48 H 3.557452 5.127822 4.538186 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524959700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2797 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000000753 0.000000444 2 9 0.000000394 0.000001107 0.000000703 3 9 -0.000000482 0.000000258 -0.000000181 4 8 -0.000000117 -0.000000138 -0.000000100 5 7 0.000000671 -0.000000285 0.000000459 6 7 0.000000734 -0.000000512 0.000000053 7 7 0.000001347 -0.000000544 0.000000395 8 7 -0.000000179 0.000000025 -0.000000127 9 7 -0.000000471 -0.000002065 -0.000001254 10 6 0.000000996 -0.000000805 0.000000143 11 6 0.000000909 -0.000000276 0.000000481 12 6 0.000000595 0.000000223 0.000000339 13 6 0.000000009 0.000000379 0.000000167 14 6 -0.000000220 0.000000604 0.000000174 15 6 -0.000000709 0.000000904 0.000000014 16 6 -0.000000126 0.000000574 0.000000215 17 6 -0.000000060 0.000000340 0.000000130 18 6 -0.000000118 0.000000051 -0.000000053 19 6 -0.000000074 -0.000001892 -0.000000753 20 6 -0.000000179 -0.000000478 -0.000000348 21 6 -0.000000035 -0.000000598 -0.000000333 22 6 -0.000000234 -0.000000993 -0.000000462 23 6 -0.000000358 -0.000001285 -0.000000832 24 6 -0.000000429 -0.000001128 -0.000000942 25 6 -0.000000486 -0.000000694 -0.000000588 26 6 -0.000000078 0.000000532 0.000000185 27 6 -0.000000233 0.000000292 0.000000005 28 6 -0.000000366 0.000000518 0.000000068 29 6 -0.000000131 0.000000873 0.000000294 30 6 0.000000045 0.000001093 0.000000586 31 6 0.000000026 0.000000941 0.000000500 32 1 0.000001081 -0.000001204 0.000000022 33 1 0.000000945 0.000000220 0.000000549 34 1 -0.000000174 -0.000000168 -0.000000125 35 1 -0.000000046 0.000001007 0.000000417 36 1 0.000000031 0.000000341 0.000000168 37 1 0.000000182 -0.000000454 -0.000000088 38 1 0.000000068 -0.000001186 -0.000000466 39 1 -0.000000597 -0.000001371 -0.000000976 40 1 -0.000000513 -0.000000610 -0.000000566 41 1 -0.000000397 0.000000010 -0.000000204 42 1 -0.000000213 0.000001016 0.000000350 43 1 0.000000178 0.000001411 0.000000742 44 1 0.000000673 0.000000507 0.000000606 45 1 0.000000567 0.000000061 0.000000318 46 1 -0.000000855 0.000000549 -0.000000209 47 1 -0.000000854 0.000001087 0.000000035 48 1 -0.000000756 0.000001009 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000053 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= -1.82D-12 DEPred=-1.06D-11 R= 1.72D-01 Trust test= 1.72D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00255 0.00307 0.00402 0.00523 Eigenvalues --- 0.00797 0.00940 0.01183 0.01405 0.01622 Eigenvalues --- 0.01798 0.01914 0.02037 0.02068 0.02081 Eigenvalues --- 0.02129 0.02139 0.02171 0.02177 0.02184 Eigenvalues --- 0.02188 0.02202 0.02209 0.02219 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02297 0.02398 Eigenvalues --- 0.02485 0.02506 0.03112 0.04622 0.04627 Eigenvalues --- 0.04878 0.05100 0.05437 0.05541 0.05580 Eigenvalues --- 0.05749 0.05969 0.06573 0.06703 0.07097 Eigenvalues --- 0.07436 0.08523 0.08575 0.09798 0.12606 Eigenvalues --- 0.14951 0.15530 0.15799 0.15873 0.15955 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16020 0.16093 0.16164 0.16869 0.18331 Eigenvalues --- 0.18866 0.19326 0.20668 0.22012 0.22088 Eigenvalues --- 0.22401 0.22923 0.23154 0.23380 0.23872 Eigenvalues --- 0.24105 0.24603 0.24737 0.24886 0.24962 Eigenvalues --- 0.25082 0.25174 0.25798 0.26012 0.27010 Eigenvalues --- 0.27511 0.29181 0.29442 0.29647 0.31111 Eigenvalues --- 0.32238 0.33453 0.34422 0.34488 0.34530 Eigenvalues --- 0.34602 0.34713 0.34812 0.35147 0.35328 Eigenvalues --- 0.35414 0.35462 0.35468 0.35493 0.35518 Eigenvalues --- 0.35685 0.35914 0.35970 0.36382 0.36674 Eigenvalues --- 0.39807 0.40156 0.40981 0.41761 0.42322 Eigenvalues --- 0.42878 0.43993 0.45371 0.45654 0.46566 Eigenvalues --- 0.46786 0.46826 0.47388 0.47569 0.47856 Eigenvalues --- 0.48003 0.48325 0.49180 0.51081 0.51857 Eigenvalues --- 0.52238 0.53629 0.54370 0.56095 0.59267 Eigenvalues --- 0.62959 0.67526 1.25884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.19608830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87303441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 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0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.148578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979812 6.699718 2 9 0 -1.992312 10.817552 2.789944 3 9 0 2.392314 9.343737 -0.040622 4 8 0 1.083737 8.428034 4.481594 5 7 0 1.110685 11.215301 5.090257 6 7 0 2.126696 10.941884 5.936936 7 7 0 2.679320 12.653593 4.564459 8 7 0 -0.489482 7.380069 6.492422 9 7 0 3.766432 4.199191 11.971753 10 6 0 3.039816 11.829183 5.581834 11 6 0 1.457634 12.233490 4.281775 12 6 0 -0.109578 10.439139 5.114530 13 6 0 -0.053060 9.196334 4.183066 14 6 0 -1.352618 8.344864 4.380033 15 6 0 -1.370232 7.119808 3.456190 16 6 0 -1.475517 7.895930 5.810567 17 6 0 -2.183675 7.277716 8.054574 18 6 0 -0.864121 7.030266 7.772279 19 6 0 2.981151 4.681234 11.261766 20 6 0 0.123519 6.433294 8.681888 21 6 0 -0.110676 6.362345 10.063642 22 6 0 0.819952 5.786386 10.912732 23 6 0 2.016244 5.273111 10.389650 24 6 0 2.265808 5.345178 9.011986 25 6 0 1.325342 5.920548 8.171777 26 6 0 0.072412 9.645731 2.731194 27 6 0 1.188933 9.284079 1.975295 28 6 0 1.303893 9.708451 0.660220 29 6 0 0.340388 10.492290 0.044437 30 6 0 -0.778144 10.860160 0.785749 31 6 0 -0.891005 10.436041 2.100110 32 1 0 3.998008 11.886350 6.081064 33 1 0 0.798250 12.634411 3.524707 34 1 0 0.897258 7.979440 5.330464 35 1 0 -2.210778 8.980029 4.144367 36 1 0 -2.733869 7.070135 8.961169 37 1 0 -1.020768 6.775615 10.485739 38 1 0 0.630728 5.738997 11.979685 39 1 0 3.190699 4.948141 8.607405 40 1 0 1.513795 5.969412 7.105208 41 1 0 1.961268 8.671023 2.422523 42 1 0 0.463666 10.805030 -0.986298 43 1 0 -1.564412 11.471546 0.356837 44 1 0 -0.941919 11.087668 4.836910 45 1 0 -0.251069 10.115337 6.147005 46 1 0 -0.490836 6.496995 3.635829 47 1 0 -2.265881 6.520291 3.637778 48 1 0 -1.371858 7.427843 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246593 4.795970 0.000000 5 N 5.447388 3.883071 5.609925 2.853079 0.000000 6 N 5.940216 5.185098 6.193208 3.086297 1.350518 7 N 7.633318 5.323917 5.678406 4.517532 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385842 9 N 9.349136 12.699270 13.139700 9.010130 10.180068 10 C 7.220190 5.842975 6.181320 4.074873 2.083277 11 C 6.595782 4.016536 5.282748 3.828998 1.345632 12 C 4.088692 3.015225 5.833949 2.422633 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879154 2.439889 3.848597 15 C 3.715503 3.808436 5.597349 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932419 4.269135 17 C 1.714591 6.346920 9.525772 4.976484 5.928285 18 C 2.543190 6.359247 8.774848 4.071427 5.348610 19 C 8.188745 11.582810 12.240491 7.975551 9.180424 20 C 3.982807 7.642871 9.471024 4.747997 6.061510 21 C 4.699171 8.734765 10.828196 6.070663 7.055315 22 C 6.073734 9.959978 11.623384 6.957544 7.966107 23 C 6.764584 10.225697 11.202768 6.762265 8.013316 24 C 6.297178 9.316237 9.897180 5.605866 7.153503 25 C 4.981852 7.996975 8.961035 4.468032 6.129948 26 C 5.268147 2.374805 3.627136 2.359972 3.017739 27 C 6.424998 3.624294 2.348533 2.650550 3.665888 28 C 7.595488 4.078087 1.344938 4.036191 4.683285 29 C 7.844375 3.617332 2.353043 4.949959 5.155231 30 C 6.932241 2.343675 3.610296 4.800116 4.714085 31 C 5.611861 1.354363 4.068912 3.688246 3.681710 32 H 8.008383 6.917928 6.820423 4.797002 3.125481 33 H 6.775825 3.409998 5.106971 4.323280 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251776 35 H 2.846025 2.293182 6.231764 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040248 6.851785 37 H 4.423350 8.746795 11.359958 6.573369 7.305144 38 H 6.769945 10.822357 12.672219 7.978565 8.813880 39 H 7.122435 9.754816 9.733810 5.794071 7.481583 40 H 4.926481 7.376907 7.951148 3.621204 5.633993 41 H 6.560884 4.513687 2.589484 2.251417 3.783338 42 H 8.877831 4.504662 2.597954 5.994368 6.124661 43 H 7.374781 2.555546 4.510125 5.769687 5.443076 44 H 4.150145 2.316540 6.160254 3.362021 2.072115 45 H 3.497727 3.846413 6.772708 2.720715 2.044752 46 H 4.208340 4.651577 5.471087 2.631257 5.190631 47 H 3.463401 4.388635 6.572767 3.946068 5.962720 48 H 4.611384 3.467148 4.882054 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454153 6.447356 0.000000 9 N 9.196285 11.292773 7.632421 0.000000 10 C 1.321811 1.358183 5.751498 9.978768 0.000000 11 C 2.203508 1.322465 5.677492 11.358533 2.087324 12 C 2.435165 3.603378 3.376511 10.048976 3.474087 13 C 3.297627 4.423121 2.970254 10.011174 4.295850 14 C 4.612384 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946215 3.172090 10.364850 6.793018 16 C 4.719083 6.438230 1.305107 8.894050 5.992581 17 C 6.040680 8.045475 2.306748 7.760501 7.356300 18 C 5.254924 7.380236 1.378678 6.862404 6.562650 19 C 8.263149 10.416502 6.486574 1.163234 9.130073 20 C 5.645783 7.885268 2.462908 5.393073 6.872462 21 C 6.558027 8.809364 3.732676 4.832399 7.739413 22 C 7.283220 9.535007 4.877867 3.510336 8.358329 23 C 7.209289 9.425711 5.089825 2.592202 8.194197 24 C 6.387362 8.565302 4.252129 3.510752 7.376133 25 C 5.554323 7.757570 2.871241 4.833405 6.675267 26 C 4.022049 4.382244 4.426712 11.344537 4.658229 27 C 4.395716 4.503182 5.181386 11.507770 4.786486 28 C 5.481067 5.080230 6.530860 12.820562 5.633224 29 C 6.173701 5.529234 7.207712 13.914085 6.303726 30 C 5.914347 5.426703 6.690327 13.789430 6.206308 31 C 4.907507 4.872142 5.365872 12.571370 5.432734 32 H 2.101094 2.151207 6.372860 9.687427 1.081956 33 H 3.232378 2.149390 6.170389 12.301042 3.147187 34 H 3.264261 5.060653 1.905896 8.162669 4.412965 35 H 5.086832 6.130628 3.322062 10.947668 6.144325 36 H 6.910971 8.933570 3.350827 7.717503 8.209986 37 H 6.925022 9.127038 4.073599 5.635910 8.128664 38 H 8.113123 10.343788 5.835927 3.493380 9.155685 39 H 6.647440 8.716703 4.891948 3.494458 7.518350 40 H 5.144510 7.245144 2.525585 5.647240 6.243902 41 H 4.187514 4.578684 4.923089 10.697836 4.595485 42 H 7.121486 6.255973 8.280706 14.914974 7.129221 43 H 6.711358 6.091845 7.452588 14.704126 6.973336 44 H 3.263084 3.954709 4.085549 10.978419 4.118128 45 H 2.526079 4.187406 2.767282 9.223274 3.753213 46 H 5.648329 6.986841 2.989974 9.638043 6.684660 47 H 6.643143 7.932915 3.470419 10.546633 7.753329 48 H 6.086305 6.954972 4.179108 11.326751 6.993504 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393561 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901539 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214765 4.789607 4.817592 3.915573 4.672446 18 C 6.681894 4.387868 4.269909 3.670713 4.346584 19 C 10.396054 8.971877 8.927516 8.919752 9.263270 20 C 7.401563 5.369095 5.282516 4.933462 5.478185 21 C 8.388083 6.412017 6.528093 6.146236 6.768948 22 C 9.270458 7.492082 7.594624 7.344524 7.885108 23 C 9.277126 7.683350 7.628590 7.543235 7.934190 24 C 8.395051 6.839668 6.597501 6.598948 6.872915 25 C 7.416391 5.641225 5.342339 5.236994 5.562472 26 C 3.319584 2.518513 1.525002 2.538037 2.997854 27 C 3.753809 3.588188 2.534659 3.622757 3.664211 28 C 4.417592 4.729977 3.809728 4.770055 4.655047 29 C 4.715406 5.090299 4.354601 5.125924 5.093125 30 C 4.371148 4.400293 3.851730 4.424433 4.633796 31 C 3.675131 3.114059 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638134 7.643813 33 H 1.081054 2.858480 3.602574 4.874221 5.926032 34 H 4.417093 2.666546 1.923658 2.469575 3.064862 35 H 4.905215 2.735920 2.168879 1.093349 2.154189 36 H 8.131768 5.747497 5.876881 4.951727 5.671575 37 H 8.626705 6.565178 6.820559 6.312869 7.046640 38 H 10.105446 8.352829 8.556168 8.275199 8.863433 39 H 8.648173 7.296785 6.938580 7.074612 7.214793 40 H 6.871215 5.155249 4.626767 4.613640 4.791279 41 H 4.049893 3.829038 2.726348 3.862649 3.817542 42 H 5.548068 6.138614 5.438495 6.176472 6.056381 43 H 5.011832 5.081146 4.701149 5.099716 5.346151 44 H 2.716420 1.091080 2.189687 2.810762 4.223003 45 H 3.299290 1.091271 2.177345 2.733163 4.179259 46 H 6.092714 4.227578 2.788826 2.170513 1.092475 47 H 6.849813 4.710394 3.514986 2.171188 1.092970 48 H 5.883198 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740267 6.610841 5.699174 0.000000 20 C 3.597320 2.535688 1.469421 4.229839 0.000000 21 C 4.722640 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327683 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162002 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247863 5.755892 10.289686 6.762627 27 C 4.871916 7.235856 6.549789 10.518401 7.364814 28 C 6.126698 8.529248 7.902806 11.852378 8.744546 29 C 6.579275 8.992590 8.553129 12.906218 9.546101 30 C 5.875524 8.224673 7.967879 12.730214 9.097206 31 C 4.534457 6.863064 6.616156 11.491184 7.769880 32 H 6.779092 7.959111 7.076868 8.932377 7.177170 33 H 5.731350 7.622714 7.225773 11.308411 8.093555 34 H 2.422300 4.171971 3.156874 7.099373 3.771112 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491658 1.080610 2.216078 6.607651 2.940787 37 H 4.828989 2.741353 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634031 2.675963 3.408639 40 H 3.784647 4.035373 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751450 6.896695 42 H 7.643341 10.059211 9.629358 13.923134 10.616101 43 H 6.521971 8.787881 8.672033 13.626736 9.876213 44 H 3.379338 5.139169 5.008489 9.884920 6.130434 45 H 2.556997 3.927580 3.540483 8.132496 4.485911 46 H 2.766967 4.795888 4.187355 8.573599 5.083720 47 H 2.690367 4.482024 4.395351 9.436030 5.582101 48 H 3.436368 5.706799 5.403094 10.241344 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036103 9.076945 9.030517 7.921747 6.711689 27 C 8.697522 9.604572 9.358081 8.135700 7.051832 28 C 10.080763 10.987757 10.716412 9.471822 8.412619 29 C 10.846400 11.853074 11.707765 10.517459 9.376813 30 C 10.332239 11.439095 11.456816 10.361064 9.131146 31 C 8.978962 10.109845 10.189426 9.146385 7.884606 32 H 7.953417 8.405630 8.137950 7.374126 6.863309 33 H 9.106187 10.073671 10.139019 9.241043 8.182240 34 H 5.102343 5.998098 5.845657 4.729256 3.534876 35 H 6.804449 8.074370 8.403125 7.546236 6.171273 36 H 2.932159 4.252794 5.275740 5.289124 4.292073 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246796 9.039214 8.661636 7.387490 6.404954 42 H 11.923443 12.919003 12.744599 11.533576 10.414940 43 H 11.065232 12.224286 12.324733 11.274510 10.011870 44 H 7.094955 8.253690 8.566956 7.790826 6.554460 45 H 5.426298 6.526796 6.825533 6.107144 4.917422 46 H 6.440454 7.428086 7.307356 6.150515 4.919921 47 H 6.779498 7.936369 8.091961 7.127356 5.814957 48 H 7.831837 8.934884 8.934871 7.822102 6.539891 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626039 5.614273 6.433276 7.194613 7.204516 33 H 3.176274 3.711878 4.125797 4.112250 3.624207 34 H 3.195795 3.611692 4.996600 5.879337 5.635597 35 H 2.766437 4.044175 5.002279 5.060120 4.107024 36 H 7.302157 8.312181 9.600520 10.033460 9.220989 37 H 8.340598 9.143458 10.514104 11.166343 10.527686 38 H 10.055291 10.628595 12.014158 12.850224 12.390135 39 H 8.143766 8.172656 9.454011 10.591803 10.577428 40 H 5.892784 6.116254 7.454015 8.466865 8.313120 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938689 4.996657 4.060848 45 H 3.463082 4.490853 5.717366 6.142740 5.438348 46 H 3.324177 3.653332 4.731675 5.436121 5.219455 47 H 4.007229 4.726321 5.636799 5.956636 5.402027 48 H 2.666368 3.192229 3.926178 4.231801 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469454 0.000000 33 H 3.117032 4.163293 0.000000 34 H 4.434857 5.044005 4.993928 0.000000 35 H 2.835623 7.123659 4.774174 3.473888 0.000000 36 H 7.861272 8.764079 8.543545 5.214781 5.207965 37 H 9.150646 8.408857 9.278485 5.630708 6.818252 38 H 11.044631 9.160909 10.911529 7.021592 8.942631 39 H 9.440457 7.427845 9.520314 5.018664 8.083983 40 H 7.126348 6.498487 7.599619 2.751371 5.630528 41 H 3.369672 5.279352 4.275028 3.172779 4.523958 42 H 3.390752 7.975489 4.879318 6.933501 6.066877 43 H 2.136528 7.992456 4.119445 6.556798 4.579392 44 H 2.813766 5.156422 2.672542 3.645168 2.555731 45 H 4.109711 4.603855 3.784607 2.558799 3.023234 46 H 4.246722 7.427924 6.272318 2.645041 3.063049 47 H 4.425811 8.602357 6.839894 3.872952 2.511968 48 H 3.061886 7.887113 5.750233 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312092 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303056 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959176 2.472164 0.000000 41 H 8.207377 8.803440 10.084962 7.322849 5.424617 42 H 11.096205 12.249382 13.921541 11.566287 9.484642 43 H 9.735224 11.177744 13.144252 11.542866 9.235223 44 H 6.030022 7.106989 9.060946 8.305959 6.113285 45 H 4.832915 5.529086 7.345072 6.678267 4.606690 46 H 5.806801 6.876025 8.452953 6.377242 4.041471 47 H 5.372135 6.964917 8.864998 7.546066 5.158730 48 H 6.702952 8.111821 9.923880 8.087080 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997107 4.539374 0.000000 45 H 4.566425 7.202120 6.090174 1.771737 0.000000 46 H 3.494471 6.390172 6.053967 4.766587 4.410884 47 H 4.896048 6.869607 5.980933 4.904256 4.824941 48 H 3.557449 5.127815 4.538181 4.413581 4.739239 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1526791837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000032 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1638 133. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000054 0.000000806 0.000000352 2 9 0.000000257 0.000001159 0.000000682 3 9 -0.000000538 0.000000298 -0.000000156 4 8 -0.000000141 0.000000001 -0.000000375 5 7 0.000000789 -0.000000041 0.000000124 6 7 0.000000980 -0.000000692 0.000000385 7 7 0.000000877 -0.000000623 0.000000197 8 7 -0.000000347 0.000000183 -0.000000094 9 7 -0.000000416 -0.000002094 -0.000001202 10 6 0.000000963 -0.000000942 0.000000177 11 6 0.000001025 0.000000053 0.000000534 12 6 0.000000519 0.000000008 0.000000342 13 6 0.000000081 0.000000447 0.000000151 14 6 -0.000000211 0.000000649 0.000000252 15 6 -0.000000687 0.000000796 0.000000033 16 6 -0.000000029 0.000000400 0.000000051 17 6 0.000000017 0.000000404 0.000000085 18 6 -0.000000114 -0.000000159 0.000000069 19 6 -0.000000401 -0.000001720 -0.000001049 20 6 -0.000000169 -0.000000436 -0.000000262 21 6 0.000000010 -0.000000631 -0.000000385 22 6 0.000000123 -0.000001082 -0.000000587 23 6 -0.000000386 -0.000001274 -0.000000736 24 6 -0.000000538 -0.000001176 -0.000000730 25 6 -0.000000364 -0.000000770 -0.000000488 26 6 0.000000019 0.000000487 0.000000275 27 6 -0.000000241 0.000000317 -0.000000024 28 6 -0.000000344 0.000000471 0.000000118 29 6 -0.000000148 0.000000898 0.000000322 30 6 0.000000082 0.000001094 0.000000484 31 6 0.000000112 0.000000948 0.000000467 32 1 0.000001111 -0.000001204 0.000000034 33 1 0.000001000 0.000000146 0.000000671 34 1 -0.000000257 -0.000000191 0.000000003 35 1 -0.000000040 0.000001008 0.000000439 36 1 0.000000092 0.000000350 0.000000226 37 1 0.000000168 -0.000000367 -0.000000090 38 1 0.000000091 -0.000001137 -0.000000509 39 1 -0.000000667 -0.000001398 -0.000000963 40 1 -0.000000570 -0.000000654 -0.000000603 41 1 -0.000000370 0.000000007 -0.000000198 42 1 -0.000000209 0.000001006 0.000000372 43 1 0.000000170 0.000001406 0.000000754 44 1 0.000000701 0.000000490 0.000000560 45 1 0.000000581 0.000000101 0.000000411 46 1 -0.000000884 0.000000561 -0.000000226 47 1 -0.000000879 0.000001067 0.000000030 48 1 -0.000000763 0.000001030 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000060 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= -5.91D-12 DEPred=-2.15D-11 R= 2.75D-01 Trust test= 2.75D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00269 0.00303 0.00404 0.00491 Eigenvalues --- 0.00802 0.00946 0.01206 0.01397 0.01624 Eigenvalues --- 0.01797 0.01916 0.02039 0.02068 0.02081 Eigenvalues --- 0.02128 0.02140 0.02171 0.02177 0.02184 Eigenvalues --- 0.02188 0.02202 0.02209 0.02219 0.02229 Eigenvalues --- 0.02237 0.02253 0.02264 0.02297 0.02400 Eigenvalues --- 0.02485 0.02507 0.03120 0.04620 0.04634 Eigenvalues --- 0.04921 0.05109 0.05430 0.05542 0.05582 Eigenvalues --- 0.05734 0.05996 0.06598 0.06706 0.07094 Eigenvalues --- 0.07432 0.08518 0.08573 0.09821 0.12599 Eigenvalues --- 0.14939 0.15538 0.15810 0.15881 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16020 0.16096 0.16159 0.16858 0.18428 Eigenvalues --- 0.18876 0.19317 0.20725 0.22023 0.22149 Eigenvalues --- 0.22468 0.22927 0.23155 0.23370 0.23868 Eigenvalues --- 0.24096 0.24618 0.24741 0.24883 0.24962 Eigenvalues --- 0.25083 0.25162 0.25794 0.26024 0.26998 Eigenvalues --- 0.27502 0.29161 0.29440 0.29660 0.31107 Eigenvalues --- 0.32260 0.33438 0.34439 0.34492 0.34532 Eigenvalues --- 0.34621 0.34710 0.34814 0.35155 0.35329 Eigenvalues --- 0.35414 0.35463 0.35469 0.35494 0.35519 Eigenvalues --- 0.35687 0.35907 0.35969 0.36395 0.36676 Eigenvalues --- 0.39815 0.40160 0.40950 0.41763 0.42331 Eigenvalues --- 0.42887 0.44039 0.45367 0.45765 0.46569 Eigenvalues --- 0.46799 0.46824 0.47392 0.47563 0.47862 Eigenvalues --- 0.48008 0.48317 0.49233 0.51105 0.51822 Eigenvalues --- 0.52289 0.53637 0.54357 0.56079 0.59277 Eigenvalues --- 0.62947 0.67567 1.25915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.42855533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82855775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55938 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A60 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 -0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11671 0.00000 0.00000 0.00001 0.00001 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81914 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 -0.00000 -0.00000 -3.11457 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00002 0.00002 -1.55339 D15 2.58364 0.00000 0.00000 0.00002 0.00002 2.58366 D16 0.54526 0.00000 0.00000 0.00002 0.00002 0.54528 D17 1.55609 0.00000 0.00000 0.00002 0.00002 1.55611 D18 -0.59005 0.00000 0.00000 0.00003 0.00003 -0.59003 D19 -2.62843 0.00000 0.00000 0.00003 0.00003 -2.62841 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 -0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00001 -0.00001 -3.12394 D28 0.01393 -0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D30 0.93066 0.00000 0.00000 0.00001 0.00001 0.93068 D31 3.04506 0.00000 0.00000 0.00001 0.00001 3.04507 D32 -1.12395 0.00000 0.00000 0.00001 0.00001 -1.12394 D33 3.05885 0.00000 0.00000 0.00001 0.00001 3.05886 D34 -1.10995 -0.00000 0.00000 0.00001 0.00001 -1.10994 D35 1.00423 0.00000 0.00000 0.00001 0.00001 1.00424 D36 -1.13758 0.00000 0.00000 0.00001 0.00001 -1.13757 D37 0.97682 -0.00000 0.00000 0.00001 0.00001 0.97683 D38 3.09099 0.00000 0.00000 0.00001 0.00001 3.09100 D39 -1.05849 0.00000 0.00000 0.00000 0.00000 -1.05848 D40 1.07121 0.00000 0.00000 0.00000 0.00000 1.07122 D41 3.13530 -0.00000 0.00000 0.00000 0.00000 3.13530 D42 3.11550 0.00000 0.00000 0.00000 0.00000 3.11550 D43 -1.03798 0.00000 0.00000 0.00000 0.00000 -1.03798 D44 1.02610 -0.00000 0.00000 0.00000 0.00000 1.02611 D45 1.00800 -0.00000 0.00000 0.00000 0.00000 1.00801 D46 3.13770 0.00000 0.00000 0.00000 0.00000 3.13771 D47 -1.08139 -0.00000 0.00000 0.00000 0.00000 -1.08139 D48 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D50 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 D51 -1.05701 0.00000 0.00000 -0.00000 -0.00000 -1.05702 D52 -2.10949 -0.00000 0.00000 -0.00000 -0.00000 -2.10950 D53 1.04495 -0.00000 0.00000 -0.00000 -0.00000 1.04494 D54 1.00853 -0.00000 0.00000 0.00000 0.00000 1.00853 D55 3.10335 -0.00000 0.00000 0.00000 0.00000 3.10335 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13114 0.00000 0.00000 0.00000 0.00000 -1.13114 D58 0.96368 0.00000 0.00000 0.00000 0.00000 0.96368 D59 3.05349 0.00000 0.00000 0.00000 0.00000 3.05349 D60 3.08752 -0.00000 0.00000 0.00000 0.00000 3.08752 D61 -1.10084 -0.00000 0.00000 0.00000 0.00000 -1.10084 D62 0.98896 -0.00000 0.00000 0.00000 0.00000 0.98896 D63 2.36279 -0.00000 0.00000 -0.00002 -0.00002 2.36277 D64 -0.80735 -0.00000 0.00000 -0.00001 -0.00001 -0.80736 D65 -1.76914 -0.00000 0.00000 -0.00002 -0.00002 -1.76915 D66 1.34391 0.00000 0.00000 -0.00001 -0.00001 1.34391 D67 0.30248 -0.00000 0.00000 -0.00002 -0.00002 0.30246 D68 -2.86766 0.00000 0.00000 -0.00001 -0.00001 -2.86767 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D71 3.10397 0.00000 0.00000 -0.00000 -0.00000 3.10396 D72 -0.02269 -0.00000 0.00000 -0.00000 -0.00000 -0.02269 D73 2.86936 -0.00000 0.00000 -0.00004 -0.00004 2.86931 D74 -0.27328 -0.00000 0.00000 -0.00004 -0.00004 -0.27332 D75 -0.28794 -0.00000 0.00000 -0.00004 -0.00004 -0.28799 D76 2.85261 -0.00000 0.00000 -0.00005 -0.00005 2.85256 D77 3.13068 0.00000 0.00000 -0.00000 -0.00000 3.13068 D78 -0.02942 -0.00000 0.00000 -0.00000 -0.00000 -0.02943 D79 -0.00988 0.00000 0.00000 -0.00000 -0.00000 -0.00988 D80 3.11320 -0.00000 0.00000 -0.00000 -0.00000 3.11320 D81 -3.13382 0.00000 0.00000 0.00000 0.00000 -3.13382 D82 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D83 0.00675 0.00000 0.00000 0.00000 0.00000 0.00675 D84 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000037 0.000004 NO Predicted change in Energy=-2.479120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392333 9.343757 -0.040612 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110673 11.215307 5.090257 6 7 0 2.126702 10.941887 5.936913 7 7 0 2.679276 12.653634 4.564463 8 7 0 -0.489480 7.380056 6.492417 9 7 0 3.766419 4.199169 11.971754 10 6 0 3.039803 11.829207 5.581814 11 6 0 1.457592 12.233519 4.281791 12 6 0 -0.109580 10.439130 5.114535 13 6 0 -0.053055 9.196328 4.183066 14 6 0 -1.352612 8.344853 4.380028 15 6 0 -1.370218 7.119797 3.456186 16 6 0 -1.475513 7.895921 5.810562 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030264 7.772278 19 6 0 2.981141 4.681216 11.261766 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110649 6.362399 10.063649 22 6 0 0.819976 5.786436 10.912740 23 6 0 2.016238 5.273098 10.389650 24 6 0 2.265776 5.345108 9.011978 25 6 0 1.325314 5.920483 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284087 1.975300 28 6 0 1.303908 9.708463 0.660228 29 6 0 0.340400 10.492299 0.044443 30 6 0 -0.778136 10.860162 0.785752 31 6 0 -0.890999 10.436037 2.100112 32 1 0 3.998002 11.886379 6.081029 33 1 0 0.798189 12.634446 3.524743 34 1 0 0.897263 7.979432 5.330463 35 1 0 -2.210774 8.980015 4.144360 36 1 0 -2.733860 7.070152 8.961174 37 1 0 -1.020716 6.775721 10.485749 38 1 0 0.630774 5.739093 11.979698 39 1 0 3.190643 4.948021 8.607392 40 1 0 1.513746 5.969304 7.105194 41 1 0 1.961281 8.671034 2.422530 42 1 0 0.463681 10.805043 -0.986290 43 1 0 -1.564405 11.471545 0.356839 44 1 0 -0.941930 11.087650 4.836920 45 1 0 -0.251063 10.115324 6.147010 46 1 0 -0.490822 6.496986 3.635827 47 1 0 -2.265867 6.520278 3.637769 48 1 0 -1.371841 7.427833 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447374 3.883063 5.609916 2.853088 0.000000 6 N 5.940217 5.185090 6.193172 3.086292 1.350519 7 N 7.633301 5.323897 5.678409 4.517557 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385852 9 N 9.349135 12.699272 13.139704 9.010133 10.180088 10 C 7.220186 5.842960 6.181290 4.074882 2.083277 11 C 6.595758 4.016520 5.282767 3.829025 1.345632 12 C 4.088674 3.015228 5.833948 2.422634 1.446395 13 C 4.036796 2.886147 4.882736 1.404176 2.500707 14 C 2.848788 3.008618 5.879156 2.439889 3.848598 15 C 3.715513 3.808439 5.597355 2.963926 5.059468 16 C 1.737146 4.234041 7.161893 2.932420 4.269137 17 C 1.714592 6.346912 9.525772 4.976481 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348610 19 C 8.188743 11.582812 12.240495 7.975554 9.180442 20 C 3.982807 7.642868 9.471026 4.747997 6.061516 21 C 4.699172 8.734745 10.828181 6.070645 7.055280 22 C 6.073735 9.959961 11.623371 6.957529 7.966081 23 C 6.764583 10.225697 11.202771 6.762267 8.013330 24 C 6.297176 9.316253 9.897201 5.605888 7.153559 25 C 4.981850 7.996993 8.961056 4.468057 6.130004 26 C 5.268142 2.374806 3.627136 2.359971 3.017733 27 C 6.424996 3.624295 2.348533 2.650549 3.665882 28 C 7.595487 4.078087 1.344937 4.036190 4.683276 29 C 7.844372 3.617332 2.353043 4.949958 5.155221 30 C 6.932236 2.343675 3.610296 4.800115 4.714074 31 C 5.611854 1.354363 4.068912 3.688246 3.681701 32 H 8.008386 6.917912 6.820379 4.797007 3.125481 33 H 6.775790 3.409979 5.107023 4.323314 2.135986 34 H 4.098261 4.781083 5.739778 0.978055 3.251789 35 H 2.846023 2.293181 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851770 37 H 4.423352 8.746757 11.359929 6.573335 7.305072 38 H 6.769947 10.822331 12.672196 7.978541 8.813832 39 H 7.122432 9.754846 9.733846 5.794109 7.481670 40 H 4.926475 7.376941 7.951188 3.621258 5.634092 41 H 6.560885 4.513688 2.589484 2.251416 3.783335 42 H 8.877829 4.504662 2.597954 5.994367 6.124650 43 H 7.374775 2.555546 4.510125 5.769686 5.443064 44 H 4.150113 2.316545 6.160259 3.362021 2.072114 45 H 3.497714 3.846422 6.772704 2.720712 2.044753 46 H 4.208350 4.651580 5.471096 2.631256 5.190636 47 H 3.463418 4.388637 6.572774 3.946067 5.962722 48 H 4.611393 3.467152 4.882060 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454171 6.447375 0.000000 9 N 9.196316 11.292822 7.632421 0.000000 10 C 1.321811 1.358183 5.751520 9.978817 0.000000 11 C 2.203509 1.322465 5.677505 11.358565 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297620 4.423128 2.970254 10.011176 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364845 6.793020 16 C 4.719093 6.438236 1.305107 8.894049 5.992591 17 C 6.040685 8.045465 2.306748 7.760498 7.356303 18 C 5.254938 7.380245 1.378678 6.862403 6.562666 19 C 8.263179 10.416546 6.486573 1.163234 9.130119 20 C 5.645802 7.885287 2.462908 5.393072 6.872488 21 C 6.558003 8.809334 3.732671 4.832399 7.739391 22 C 7.283204 9.534989 4.877863 3.510335 8.358318 23 C 7.209316 9.425749 5.089825 2.592202 8.194238 24 C 6.387434 8.565391 4.252133 3.510752 7.376225 25 C 5.554395 7.757654 2.871246 4.833405 6.675355 26 C 4.022030 4.382244 4.426713 11.344539 4.658215 27 C 4.395687 4.503188 5.181388 11.507773 4.786466 28 C 5.481034 5.080228 6.530861 12.820566 5.633196 29 C 6.173671 5.529221 7.207713 13.914088 6.303695 30 C 5.914324 5.426684 6.690328 13.789432 6.206280 31 C 4.907489 4.872128 5.365872 12.571372 5.432714 32 H 2.101094 2.151207 6.372886 9.687490 1.081956 33 H 3.232378 2.149389 6.170397 12.301069 3.147187 34 H 3.264268 5.060681 1.905898 8.162671 4.412983 35 H 5.086835 6.130624 3.322062 10.947667 6.144324 36 H 6.910974 8.933554 3.350827 7.717497 8.209986 37 H 6.924962 9.126962 4.073589 5.635911 8.128598 38 H 8.113084 10.343740 5.835922 3.493380 9.155645 39 H 6.647546 8.716837 4.891955 3.494457 7.518484 40 H 5.144627 7.245278 2.525595 5.647240 6.244038 41 H 4.187485 4.578700 4.923092 10.697840 4.595470 42 H 7.121454 6.255957 8.280707 14.914978 7.129187 43 H 6.711337 6.091819 7.452588 14.704128 6.973308 44 H 3.263087 3.954703 4.085540 10.978414 4.118127 45 H 2.526087 4.187405 2.767280 9.223269 3.753217 46 H 5.648325 6.986859 2.989970 9.638036 6.684666 47 H 6.643144 7.932923 3.470416 10.546626 7.753333 48 H 6.086296 6.954978 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534457 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481238 17 C 7.214747 4.789589 4.817586 3.915574 4.672455 18 C 6.681893 4.387857 4.269906 3.670713 4.346585 19 C 10.396082 8.971877 8.927518 8.919752 9.263265 20 C 7.401571 5.369087 5.282514 4.933461 5.478185 21 C 8.388045 6.411978 6.528072 6.146230 6.768954 22 C 9.270432 7.492050 7.594607 7.344519 7.885112 23 C 9.277149 7.683347 7.628590 7.543234 7.934186 24 C 8.395120 6.839696 6.597520 6.598952 6.872903 25 C 7.416458 5.641256 5.342360 5.236999 5.562461 26 C 3.319594 2.518513 1.525002 2.538038 2.997857 27 C 3.753828 3.588187 2.534659 3.622759 3.664217 28 C 4.417606 4.729976 3.809727 4.770057 4.655054 29 C 4.715409 5.090299 4.354601 5.125926 5.093131 30 C 4.371141 4.400295 3.851730 4.424434 4.633800 31 C 3.675125 3.114060 2.564708 3.127964 3.614698 32 H 3.132323 4.461039 5.220125 6.638138 7.643814 33 H 1.081053 2.858479 3.602591 4.874225 5.926048 34 H 4.417118 2.666546 1.923658 2.469574 3.064858 35 H 4.905209 2.735922 2.168879 1.093349 2.154189 36 H 8.131744 5.747477 5.876874 4.951728 5.671585 37 H 8.626625 6.565110 6.820521 6.312856 7.046651 38 H 10.105393 8.352780 8.556142 8.275191 8.863440 39 H 8.648282 7.296835 6.938613 7.074620 7.214776 40 H 6.871328 5.155313 4.626811 4.613651 4.791257 41 H 4.049921 3.829036 2.726348 3.862652 3.817547 42 H 5.548070 6.138614 5.438495 6.176473 6.056387 43 H 5.011818 5.081148 4.701149 5.099716 5.346155 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733167 4.179261 46 H 6.092733 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514987 2.171188 1.092970 48 H 5.883208 4.241180 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545535 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549788 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553127 12.906221 9.546101 30 C 5.875524 8.224668 7.967876 12.730216 9.097205 31 C 4.534456 6.863059 6.616153 11.491186 7.769879 32 H 6.779106 7.959122 7.076891 8.932436 7.177204 33 H 5.731345 7.622685 7.225765 11.308434 8.093557 34 H 2.422300 4.171969 3.156873 7.099376 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741363 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187519 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687913 4.592331 2.152666 41 H 4.887854 7.130347 6.268557 9.751454 6.896696 42 H 7.643342 10.059209 9.629357 13.923137 10.616101 43 H 6.521970 8.787876 8.672031 13.626738 9.876211 44 H 3.379324 5.139139 5.008469 9.884914 6.130418 45 H 2.556996 3.927561 3.540470 8.132490 4.485899 46 H 2.766967 4.795896 4.187357 8.573592 5.083719 47 H 2.690369 4.482038 4.395355 9.436025 5.582103 48 H 3.436368 5.706806 5.403095 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411530 1.386173 0.000000 26 C 8.036083 9.076929 9.030518 7.921767 6.711709 27 C 8.697504 9.604557 9.358083 8.135721 7.051854 28 C 10.080746 10.987742 10.716414 9.471842 8.412639 29 C 10.846382 11.853059 11.707767 10.517478 9.376833 30 C 10.332220 11.439079 11.456817 10.361082 9.131165 31 C 8.978942 10.109829 10.189427 9.146403 7.884624 32 H 7.953403 8.405628 8.138003 7.374232 6.863408 33 H 9.106144 10.073640 10.139036 9.241105 8.182299 34 H 5.102326 5.998085 5.845659 4.729276 3.534901 35 H 6.804441 8.074364 8.403125 7.546241 6.171279 36 H 2.932167 4.252797 5.275734 5.289113 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246780 9.039200 8.661639 7.387512 6.404977 42 H 11.923426 12.918989 12.744601 11.533595 10.414960 43 H 11.065213 12.224270 12.324733 11.274527 10.011888 44 H 7.094908 8.253652 8.566947 7.790846 6.554482 45 H 5.426253 6.526758 6.825525 6.107166 4.917449 46 H 6.440461 7.428090 7.307350 6.150500 4.919906 47 H 6.779515 7.936381 8.091957 7.127337 5.814937 48 H 7.831841 8.934886 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626019 5.614244 6.433237 7.194573 7.204483 33 H 3.176300 3.711923 4.125842 4.112281 3.624218 34 H 3.195794 3.611691 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107024 36 H 7.302152 8.312179 9.600519 10.033457 9.220984 37 H 8.340562 9.143425 10.514072 11.166309 10.527651 38 H 10.055265 10.628570 12.014134 12.850199 12.390109 39 H 8.143800 8.172693 9.454047 10.591837 10.577460 40 H 5.892825 6.116297 7.454055 8.466903 8.313156 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746290 3.997792 4.938695 4.996665 4.060855 45 H 3.463082 4.490850 5.717363 6.142741 5.438352 46 H 3.324182 3.653340 4.731684 5.436129 5.219462 47 H 4.007232 4.726327 5.636805 5.956642 5.402031 48 H 2.666371 3.192234 3.926184 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469430 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044022 4.993956 0.000000 35 H 2.835622 7.123660 4.774165 3.473888 0.000000 36 H 7.861266 8.764088 8.543508 5.214778 5.207965 37 H 9.150609 8.408800 9.278399 5.630678 6.818238 38 H 11.044605 9.160876 10.911471 7.021572 8.942623 39 H 9.440489 7.427997 9.520415 5.018697 8.083993 40 H 7.126385 6.498632 7.599722 2.751425 5.630539 41 H 3.369672 5.279327 4.275078 3.172778 4.523959 42 H 3.390752 7.975444 4.879347 6.933501 6.066877 43 H 2.136528 7.992422 4.119443 6.556797 4.579391 44 H 2.813773 5.156423 2.672527 3.645166 2.555725 45 H 4.109715 4.603861 3.784599 2.558795 3.023243 46 H 4.246727 7.427927 6.272345 2.645036 3.063049 47 H 4.425814 8.602361 6.839903 3.872949 2.511967 48 H 3.061891 7.887105 5.750253 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312116 0.000000 38 H 4.712109 2.456400 0.000000 39 H 6.303042 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803409 10.084939 7.322887 5.424664 42 H 11.096203 12.249349 13.921516 11.566320 9.484679 43 H 9.735218 11.177709 13.144226 11.542897 9.235257 44 H 6.029990 7.106912 9.060890 8.306002 6.113336 45 H 4.832895 5.529011 7.345018 6.678311 4.606750 46 H 5.806811 6.876038 8.452962 6.377220 4.041441 47 H 5.372152 6.964946 8.865019 7.546036 5.158690 48 H 6.702962 8.111827 9.923885 8.087066 5.702578 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483074 5.997115 4.539381 0.000000 45 H 4.566419 7.202120 6.090179 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904250 4.824944 48 H 3.557452 5.127822 4.538187 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524139128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000033 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3556 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1102 309. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000091 0.000000736 0.000000483 2 9 0.000000411 0.000001095 0.000000697 3 9 -0.000000466 0.000000253 -0.000000190 4 8 -0.000000072 -0.000000154 -0.000000138 5 7 0.000000596 -0.000000296 0.000000451 6 7 0.000000777 -0.000000544 0.000000120 7 7 0.000001380 -0.000000614 0.000000464 8 7 -0.000000112 0.000000042 -0.000000203 9 7 -0.000000426 -0.000002096 -0.000001214 10 6 0.000000995 -0.000000710 0.000000042 11 6 0.000000928 -0.000000236 0.000000464 12 6 0.000000590 0.000000214 0.000000300 13 6 -0.000000018 0.000000395 0.000000168 14 6 -0.000000226 0.000000547 0.000000186 15 6 -0.000000722 0.000000934 0.000000029 16 6 -0.000000201 0.000000586 0.000000214 17 6 -0.000000114 0.000000383 0.000000086 18 6 -0.000000149 0.000000022 0.000000034 19 6 -0.000000278 -0.000001755 -0.000000938 20 6 -0.000000166 -0.000000474 -0.000000387 21 6 -0.000000050 -0.000000593 -0.000000278 22 6 -0.000000135 -0.000001041 -0.000000491 23 6 -0.000000253 -0.000001356 -0.000000740 24 6 -0.000000435 -0.000001138 -0.000000825 25 6 -0.000000444 -0.000000707 -0.000000609 26 6 -0.000000076 0.000000536 0.000000185 27 6 -0.000000215 0.000000280 0.000000006 28 6 -0.000000400 0.000000542 0.000000067 29 6 -0.000000115 0.000000862 0.000000296 30 6 0.000000053 0.000001084 0.000000604 31 6 -0.000000006 0.000000963 0.000000493 32 1 0.000001070 -0.000001220 0.000000026 33 1 0.000000930 0.000000231 0.000000549 34 1 -0.000000180 -0.000000180 -0.000000090 35 1 -0.000000042 0.000001014 0.000000417 36 1 0.000000028 0.000000340 0.000000168 37 1 0.000000180 -0.000000446 -0.000000087 38 1 0.000000054 -0.000001164 -0.000000486 39 1 -0.000000627 -0.000001370 -0.000000993 40 1 -0.000000519 -0.000000619 -0.000000577 41 1 -0.000000403 0.000000009 -0.000000197 42 1 -0.000000214 0.000001016 0.000000351 43 1 0.000000176 0.000001410 0.000000741 44 1 0.000000681 0.000000509 0.000000615 45 1 0.000000571 0.000000062 0.000000327 46 1 -0.000000847 0.000000550 -0.000000207 47 1 -0.000000845 0.000001088 0.000000030 48 1 -0.000000754 0.000001008 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000044 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= 2.73D-11 DEPred=-2.48D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00258 0.00306 0.00403 0.00511 Eigenvalues --- 0.00799 0.00942 0.01190 0.01407 0.01622 Eigenvalues --- 0.01798 0.01915 0.02038 0.02069 0.02082 Eigenvalues --- 0.02129 0.02139 0.02171 0.02176 0.02184 Eigenvalues --- 0.02188 0.02202 0.02209 0.02220 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02298 0.02398 Eigenvalues --- 0.02485 0.02507 0.03115 0.04622 0.04630 Eigenvalues --- 0.04890 0.05101 0.05438 0.05541 0.05581 Eigenvalues --- 0.05739 0.05979 0.06588 0.06709 0.07098 Eigenvalues --- 0.07431 0.08524 0.08575 0.09810 0.12600 Eigenvalues --- 0.14935 0.15536 0.15802 0.15874 0.15955 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16020 0.16096 0.16164 0.16869 0.18365 Eigenvalues --- 0.18862 0.19326 0.20657 0.22017 0.22106 Eigenvalues --- 0.22416 0.22925 0.23143 0.23379 0.23874 Eigenvalues --- 0.24097 0.24611 0.24742 0.24880 0.24964 Eigenvalues --- 0.25082 0.25170 0.25799 0.26026 0.26982 Eigenvalues --- 0.27495 0.29198 0.29441 0.29648 0.31123 Eigenvalues --- 0.32266 0.33447 0.34425 0.34488 0.34530 Eigenvalues --- 0.34606 0.34710 0.34813 0.35173 0.35328 Eigenvalues --- 0.35414 0.35461 0.35468 0.35493 0.35523 Eigenvalues --- 0.35685 0.35923 0.35970 0.36387 0.36679 Eigenvalues --- 0.39809 0.40160 0.40959 0.41769 0.42325 Eigenvalues --- 0.42877 0.44010 0.45370 0.45696 0.46574 Eigenvalues --- 0.46780 0.46821 0.47387 0.47572 0.47871 Eigenvalues --- 0.48006 0.48349 0.49187 0.51049 0.51805 Eigenvalues --- 0.52231 0.53631 0.54338 0.56089 0.59259 Eigenvalues --- 0.62992 0.67528 1.25899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.18611442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87542636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55938 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.237363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979813 6.699717 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392320 9.343744 -0.040619 4 8 0 1.083738 8.428032 4.481594 5 7 0 1.110682 11.215302 5.090258 6 7 0 2.126698 10.941883 5.936930 7 7 0 2.679308 12.653602 4.564461 8 7 0 -0.489482 7.380065 6.492420 9 7 0 3.766430 4.199188 11.971753 10 6 0 3.039813 11.829187 5.581829 11 6 0 1.457622 12.233497 4.281781 12 6 0 -0.109579 10.439136 5.114531 13 6 0 -0.053059 9.196332 4.183066 14 6 0 -1.352617 8.344860 4.380031 15 6 0 -1.370228 7.119805 3.456188 16 6 0 -1.475517 7.895927 5.810565 17 6 0 -2.183674 7.277717 8.054574 18 6 0 -0.864121 7.030265 7.772279 19 6 0 2.981149 4.681232 11.261765 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110668 6.362361 10.063644 22 6 0 0.819960 5.786402 10.912734 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265799 5.345159 9.011983 25 6 0 1.325334 5.920529 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284081 1.975296 28 6 0 1.303898 9.708455 0.660223 29 6 0 0.340392 10.492294 0.044439 30 6 0 -0.778142 10.860161 0.785750 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998006 11.886355 6.081055 33 1 0 0.798234 12.634421 3.524718 34 1 0 0.897259 7.979437 5.330464 35 1 0 -2.210777 8.980025 4.144365 36 1 0 -2.733867 7.070139 8.961170 37 1 0 -1.020753 6.775647 10.485742 38 1 0 0.630742 5.739027 11.979689 39 1 0 3.190683 4.948107 8.607401 40 1 0 1.513780 5.969380 7.105204 41 1 0 1.961271 8.671027 2.422525 42 1 0 0.463671 10.805035 -0.986295 43 1 0 -1.564410 11.471546 0.356838 44 1 0 -0.941922 11.087663 4.836913 45 1 0 -0.251068 10.115333 6.147006 46 1 0 -0.490833 6.496992 3.635827 47 1 0 -2.265878 6.520287 3.637774 48 1 0 -1.371854 7.427841 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795970 0.000000 5 N 5.447384 3.883069 5.609922 2.853081 0.000000 6 N 5.940216 5.185097 6.193198 3.086295 1.350519 7 N 7.633313 5.323912 5.678405 4.517539 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385844 9 N 9.349136 12.699269 13.139700 9.010130 10.180070 10 C 7.220188 5.842971 6.181311 4.074875 2.083277 11 C 6.595775 4.016532 5.282752 3.829005 1.345632 12 C 4.088687 3.015226 5.833949 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879155 2.439889 3.848597 15 C 3.715505 3.808436 5.597351 2.963927 5.059466 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928281 18 C 2.543190 6.359245 8.774848 4.071426 5.348609 19 C 8.188745 11.582809 12.240491 7.975550 9.180426 20 C 3.982807 7.642869 9.471024 4.747996 6.061510 21 C 4.699171 8.734758 10.828191 6.070657 7.055303 22 C 6.073735 9.959972 11.623379 6.957539 7.966097 23 C 6.764584 10.225696 11.202768 6.762265 8.013317 24 C 6.297178 9.316241 9.897186 5.605872 7.153517 25 C 4.981851 7.996979 8.961041 4.468038 6.129962 26 C 5.268146 2.374805 3.627136 2.359972 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595488 4.078087 1.344938 4.036191 4.683282 29 C 7.844374 3.617332 2.353043 4.949958 5.155228 30 C 6.932240 2.343675 3.610296 4.800116 4.714082 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917924 6.820410 4.797003 3.125481 33 H 6.775816 3.409994 5.106985 4.323290 2.135986 34 H 4.098262 4.781082 5.739780 0.978055 3.251779 35 H 2.846025 2.293181 6.231764 3.357417 4.113790 36 H 2.448535 7.257894 10.605625 6.040247 6.851780 37 H 4.423350 8.746783 11.359949 6.573359 7.305121 38 H 6.769946 10.822348 12.672211 7.978557 8.813863 39 H 7.122434 9.754824 9.733820 5.794081 7.481606 40 H 4.926479 7.376916 7.951160 3.621219 5.634021 41 H 6.560885 4.513687 2.589484 2.251417 3.783337 42 H 8.877830 4.504662 2.597954 5.994367 6.124658 43 H 7.374780 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316541 6.160255 3.362021 2.072115 45 H 3.497723 3.846415 6.772707 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463406 4.388635 6.572769 3.946067 5.962720 48 H 4.611386 3.467148 4.882056 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196290 11.292782 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978777 0.000000 11 C 2.203508 1.322465 5.677495 11.358538 2.087324 12 C 2.435165 3.603378 3.376510 10.048974 3.474087 13 C 3.297625 4.423122 2.970254 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743767 6.946217 3.172090 10.364849 6.793018 16 C 4.719085 6.438231 1.305107 8.894049 5.992583 17 C 6.040681 8.045472 2.306748 7.760500 7.356300 18 C 5.254927 7.380238 1.378678 6.862404 6.562653 19 C 8.263154 10.416510 6.486573 1.163234 9.130081 20 C 5.645786 7.885272 2.462908 5.393073 6.872467 21 C 6.558017 8.809352 3.732675 4.832399 7.739404 22 C 7.283212 9.534998 4.877866 3.510335 8.358322 23 C 7.209294 9.425718 5.089825 2.592202 8.194205 24 C 6.387380 8.565325 4.252130 3.510752 7.376156 25 C 5.554342 7.757592 2.871242 4.833405 6.675290 26 C 4.022044 4.382244 4.426712 11.344536 4.658225 27 C 4.395708 4.503183 5.181387 11.507770 4.786480 28 C 5.481057 5.080229 6.530860 12.820562 5.633216 29 C 6.173692 5.529230 7.207713 13.914084 6.303717 30 C 5.914341 5.426698 6.690327 13.789429 6.206300 31 C 4.907503 4.872138 5.365872 12.571369 5.432728 32 H 2.101094 2.151207 6.372866 9.687439 1.081956 33 H 3.232378 2.149390 6.170391 12.301046 3.147187 34 H 3.264262 5.060660 1.905896 8.162668 4.412969 35 H 5.086833 6.130627 3.322062 10.947667 6.144324 36 H 6.910971 8.933565 3.350827 7.717501 8.209986 37 H 6.925002 9.127014 4.073596 5.635910 8.128642 38 H 8.113108 10.343770 5.835925 3.493380 9.155669 39 H 6.647468 8.716738 4.891950 3.494457 7.518385 40 H 5.144542 7.245181 2.525588 5.647240 6.243940 41 H 4.187505 4.578687 4.923090 10.697836 4.595480 42 H 7.121477 6.255968 8.280706 14.914974 7.129211 43 H 6.711352 6.091838 7.452587 14.704125 6.973328 44 H 3.263085 3.954707 4.085546 10.978416 4.118128 45 H 2.526082 4.187406 2.767281 9.223271 3.753214 46 H 5.648327 6.986845 2.989973 9.638042 6.684661 47 H 6.643143 7.932917 3.470418 10.546632 7.753330 48 H 6.086303 6.954974 4.179107 11.326749 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214760 4.789602 4.817590 3.915574 4.672449 18 C 6.681893 4.387864 4.269908 3.670713 4.346585 19 C 10.396059 8.971875 8.927516 8.919752 9.263269 20 C 7.401564 5.369091 5.282515 4.933461 5.478185 21 C 8.388070 6.412005 6.528086 6.146234 6.768950 22 C 9.270448 7.492071 7.594618 7.344522 7.885110 23 C 9.277129 7.683347 7.628589 7.543235 7.934189 24 C 8.395068 6.839675 6.597505 6.598949 6.872912 25 C 7.416409 5.641234 5.342345 5.236995 5.562469 26 C 3.319587 2.518513 1.525002 2.538037 2.997854 27 C 3.753813 3.588187 2.534659 3.622758 3.664213 28 C 4.417595 4.729976 3.809727 4.770056 4.655049 29 C 4.715407 5.090298 4.354601 5.125925 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114059 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643813 33 H 1.081054 2.858480 3.602579 4.874223 5.926037 34 H 4.417100 2.666546 1.923658 2.469575 3.064862 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131761 5.747491 5.876879 4.951727 5.671578 37 H 8.626680 6.565157 6.820548 6.312865 7.046644 38 H 10.105427 8.352813 8.556160 8.275197 8.863435 39 H 8.648202 7.296798 6.938589 7.074614 7.214788 40 H 6.871247 5.155268 4.626780 4.613643 4.791273 41 H 4.049900 3.829037 2.726348 3.862650 3.817544 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081147 4.701149 5.099716 5.346151 44 H 2.716418 1.091080 2.189687 2.810761 4.223002 45 H 3.299289 1.091271 2.177346 2.733164 4.179259 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171188 1.092970 48 H 5.883201 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289686 6.762626 27 C 4.871916 7.235856 6.549789 10.518401 7.364813 28 C 6.126698 8.529248 7.902806 11.852378 8.744546 29 C 6.579275 8.992590 8.553128 12.906218 9.546101 30 C 5.875524 8.224672 7.967878 12.730213 9.097205 31 C 4.534457 6.863062 6.616155 11.491183 7.769879 32 H 6.779095 7.959113 7.076873 8.932388 7.177177 33 H 5.731349 7.622705 7.225770 11.308414 8.093555 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741356 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268557 9.751450 6.896695 42 H 7.643341 10.059210 9.629358 13.923134 10.616101 43 H 6.521970 8.787880 8.672032 13.626736 9.876212 44 H 3.379334 5.139161 5.008483 9.884917 6.130429 45 H 2.556996 3.927574 3.540478 8.132493 4.485907 46 H 2.766967 4.795890 4.187356 8.573598 5.083720 47 H 2.690368 4.482028 4.395353 9.436030 5.582102 48 H 3.436368 5.706801 5.403094 10.241343 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036096 9.076939 9.030516 7.921752 6.711694 27 C 8.697516 9.604567 9.358081 8.135706 7.051838 28 C 10.080757 10.987752 10.716412 9.471827 8.412624 29 C 10.846394 11.853069 11.707765 10.517464 9.376818 30 C 10.332233 11.439089 11.456816 10.361068 9.131151 31 C 8.978955 10.109839 10.189425 9.146390 7.884610 32 H 7.953409 8.405625 8.137960 7.374153 6.863335 33 H 9.106173 10.073660 10.139021 9.241059 8.182256 34 H 5.102337 5.998093 5.845656 4.729261 3.534883 35 H 6.804446 8.074368 8.403125 7.546237 6.171274 36 H 2.932162 4.252795 5.275738 5.289121 4.292070 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246791 9.039209 8.661636 7.387496 6.404960 42 H 11.923438 12.918998 12.744599 11.533581 10.414946 43 H 11.065226 12.224280 12.324732 11.274514 10.011875 44 H 7.094940 8.253678 8.566952 7.790831 6.554466 45 H 5.426284 6.526784 6.825530 6.107149 4.917429 46 H 6.440456 7.428088 7.307355 6.150511 4.919917 47 H 6.779504 7.936373 8.091961 7.127352 5.814952 48 H 7.831839 8.934885 8.934870 7.822099 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626033 5.614264 6.433265 7.194601 7.204507 33 H 3.176282 3.711890 4.125809 4.112259 3.624210 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766437 4.044176 5.002279 5.060120 4.107024 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340587 9.143448 10.514094 11.166332 10.527675 38 H 10.055282 10.628587 12.014150 12.850216 12.390126 39 H 8.143775 8.172666 9.454021 10.591812 10.577437 40 H 5.892796 6.116266 7.454026 8.466876 8.313130 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324178 3.653334 4.731678 5.436124 5.219457 47 H 4.007230 4.726323 5.636801 5.956638 5.402028 48 H 2.666368 3.192231 3.926180 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469447 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044009 4.993936 0.000000 35 H 2.835622 7.123659 4.774172 3.473888 0.000000 36 H 7.861270 8.764081 8.543534 5.214780 5.207965 37 H 9.150634 8.408837 9.278459 5.630699 6.818248 38 H 11.044623 9.160894 10.911509 7.021585 8.942628 39 H 9.440465 7.427885 9.520341 5.018672 8.083986 40 H 7.126358 6.498527 7.599648 2.751387 5.630531 41 H 3.369672 5.279344 4.275041 3.172779 4.523958 42 H 3.390752 7.975476 4.879326 6.933502 6.066877 43 H 2.136528 7.992447 4.119445 6.556798 4.579392 44 H 2.813768 5.156423 2.672538 3.645168 2.555729 45 H 4.109712 4.603857 3.784605 2.558798 3.023236 46 H 4.246723 7.427923 6.272325 2.645040 3.063049 47 H 4.425812 8.602357 6.839897 3.872952 2.511968 48 H 3.061887 7.887110 5.750239 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312100 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803431 10.084954 7.322859 5.424631 42 H 11.096204 12.249372 13.921533 11.566296 9.484653 43 H 9.735222 11.177733 13.144243 11.542875 9.235233 44 H 6.030013 7.106966 9.060929 8.305971 6.113300 45 H 4.832910 5.529063 7.345055 6.678279 4.606707 46 H 5.806804 6.876030 8.452956 6.377237 4.041463 47 H 5.372140 6.964926 8.865005 7.546058 5.158719 48 H 6.702955 8.111823 9.923882 8.087076 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539375 0.000000 45 H 4.566424 7.202120 6.090175 1.771737 0.000000 46 H 3.494473 6.390174 6.053968 4.766586 4.410884 47 H 4.896050 6.869608 5.980934 4.904255 4.824941 48 H 3.557450 5.127817 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1526909011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000022 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2256 201. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000067 0.000000826 0.000000338 2 9 0.000000274 0.000001158 0.000000683 3 9 -0.000000538 0.000000290 -0.000000152 4 8 -0.000000192 0.000000001 -0.000000246 5 7 0.000000927 -0.000000031 0.000000217 6 7 0.000000826 -0.000000677 0.000000232 7 7 0.000000923 -0.000000516 0.000000157 8 7 -0.000000297 0.000000132 0.000000003 9 7 -0.000000397 -0.000002105 -0.000001185 10 6 0.000000973 -0.000001005 0.000000272 11 6 0.000000905 -0.000000086 0.000000498 12 6 0.000000560 0.000000114 0.000000374 13 6 0.000000080 0.000000393 0.000000156 14 6 -0.000000202 0.000000679 0.000000219 15 6 -0.000000696 0.000000800 0.000000014 16 6 -0.000000084 0.000000411 0.000000114 17 6 0.000000066 0.000000363 0.000000117 18 6 -0.000000098 -0.000000098 -0.000000071 19 6 -0.000000372 -0.000001741 -0.000001018 20 6 -0.000000192 -0.000000431 -0.000000295 21 6 0.000000019 -0.000000630 -0.000000331 22 6 0.000000029 -0.000001045 -0.000000556 23 6 -0.000000360 -0.000001279 -0.000000770 24 6 -0.000000523 -0.000001169 -0.000000773 25 6 -0.000000370 -0.000000773 -0.000000513 26 6 0.000000013 0.000000496 0.000000254 27 6 -0.000000270 0.000000322 0.000000008 28 6 -0.000000306 0.000000467 0.000000087 29 6 -0.000000163 0.000000895 0.000000317 30 6 0.000000054 0.000001105 0.000000512 31 6 0.000000138 0.000000924 0.000000473 32 1 0.000001154 -0.000001195 0.000000054 33 1 0.000001021 0.000000152 0.000000666 34 1 -0.000000221 -0.000000164 -0.000000098 35 1 -0.000000049 0.000000991 0.000000439 36 1 0.000000065 0.000000353 0.000000220 37 1 0.000000164 -0.000000384 -0.000000094 38 1 0.000000079 -0.000001146 -0.000000504 39 1 -0.000000655 -0.000001390 -0.000000974 40 1 -0.000000559 -0.000000643 -0.000000585 41 1 -0.000000376 0.000000007 -0.000000203 42 1 -0.000000210 0.000001011 0.000000361 43 1 0.000000174 0.000001408 0.000000748 44 1 0.000000695 0.000000475 0.000000583 45 1 0.000000576 0.000000088 0.000000365 46 1 -0.000000881 0.000000556 -0.000000222 47 1 -0.000000874 0.000001071 0.000000033 48 1 -0.000000762 0.000001021 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000041 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 55 DE= -3.23D-11 DEPred=-1.24D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00267 0.00303 0.00403 0.00490 Eigenvalues --- 0.00802 0.00946 0.01205 0.01400 0.01623 Eigenvalues --- 0.01797 0.01917 0.02039 0.02068 0.02082 Eigenvalues --- 0.02128 0.02140 0.02171 0.02176 0.02184 Eigenvalues --- 0.02188 0.02202 0.02209 0.02220 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02298 0.02399 Eigenvalues --- 0.02485 0.02507 0.03120 0.04621 0.04635 Eigenvalues --- 0.04917 0.05109 0.05432 0.05541 0.05582 Eigenvalues --- 0.05735 0.05997 0.06600 0.06712 0.07095 Eigenvalues --- 0.07429 0.08522 0.08573 0.09823 0.12598 Eigenvalues --- 0.14940 0.15540 0.15809 0.15883 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16020 0.16099 0.16161 0.16857 0.18434 Eigenvalues --- 0.18879 0.19317 0.20703 0.22023 0.22145 Eigenvalues --- 0.22460 0.22929 0.23154 0.23371 0.23868 Eigenvalues --- 0.24091 0.24623 0.24744 0.24879 0.24963 Eigenvalues --- 0.25083 0.25161 0.25796 0.26030 0.26983 Eigenvalues --- 0.27492 0.29182 0.29442 0.29657 0.31120 Eigenvalues --- 0.32270 0.33440 0.34439 0.34492 0.34530 Eigenvalues --- 0.34619 0.34708 0.34814 0.35182 0.35329 Eigenvalues --- 0.35414 0.35462 0.35469 0.35493 0.35524 Eigenvalues --- 0.35687 0.35912 0.35969 0.36388 0.36686 Eigenvalues --- 0.39811 0.40175 0.40946 0.41765 0.42330 Eigenvalues --- 0.42887 0.44041 0.45368 0.45754 0.46571 Eigenvalues --- 0.46806 0.46826 0.47399 0.47569 0.47875 Eigenvalues --- 0.48010 0.48329 0.49242 0.51038 0.51780 Eigenvalues --- 0.52259 0.53634 0.54326 0.56077 0.59282 Eigenvalues --- 0.62988 0.67557 1.25913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.75055988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83898060D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 -0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 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0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.059570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699718 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392332 9.343756 -0.040612 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126702 10.941887 5.936915 7 7 0 2.679279 12.653631 4.564463 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199171 11.971754 10 6 0 3.039803 11.829205 5.581816 11 6 0 1.457594 12.233517 4.281790 12 6 0 -0.109581 10.439130 5.114534 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119797 3.456186 16 6 0 -1.475514 7.895921 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030264 7.772278 19 6 0 2.981142 4.681218 11.261765 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110650 6.362397 10.063648 22 6 0 0.819975 5.786434 10.912739 23 6 0 2.016238 5.273099 10.389650 24 6 0 2.265778 5.345112 9.011978 25 6 0 1.325316 5.920486 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303907 9.708463 0.660227 29 6 0 0.340400 10.492299 0.044442 30 6 0 -0.778137 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886376 6.081031 33 1 0 0.798193 12.634445 3.524741 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020719 6.775716 10.485748 38 1 0 0.630772 5.739089 11.979697 39 1 0 3.190646 4.948028 8.607392 40 1 0 1.513748 5.969309 7.105195 41 1 0 1.961280 8.671034 2.422530 42 1 0 0.463680 10.805043 -0.986291 43 1 0 -1.564406 11.471544 0.356838 44 1 0 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6.346912 9.525772 4.976481 5.928274 18 C 2.543190 6.359243 8.774849 4.071425 5.348609 19 C 8.188743 11.582811 12.240494 7.975553 9.180440 20 C 3.982807 7.642868 9.471025 4.747997 6.061515 21 C 4.699172 8.734746 10.828181 6.070645 7.055281 22 C 6.073735 9.959962 11.623371 6.957530 7.966082 23 C 6.764583 10.225697 11.202770 6.762267 8.013329 24 C 6.297176 9.316252 9.897200 5.605887 7.153555 25 C 4.981850 7.996991 8.961055 4.468055 6.130001 26 C 5.268143 2.374805 3.627136 2.359971 3.017733 27 C 6.424997 3.624294 2.348533 2.650549 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800115 4.714075 31 C 5.611855 1.354363 4.068912 3.688246 3.681702 32 H 8.008385 6.917913 6.820382 4.797006 3.125481 33 H 6.775792 3.409981 5.107020 4.323312 2.135986 34 H 4.098261 4.781083 5.739779 0.978055 3.251788 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851770 37 H 4.423352 8.746759 11.359930 6.573337 7.305075 38 H 6.769947 10.822332 12.672197 7.978542 8.813833 39 H 7.122432 9.754844 9.733844 5.794107 7.481665 40 H 4.926476 7.376939 7.951186 3.621255 5.634086 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124651 43 H 7.374776 2.555546 4.510125 5.769686 5.443065 44 H 4.150115 2.316544 6.160259 3.362021 2.072114 45 H 3.497714 3.846421 6.772704 2.720712 2.044753 46 H 4.208350 4.651580 5.471096 2.631255 5.190636 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467152 4.882060 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196313 11.292817 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978813 0.000000 11 C 2.203509 1.322465 5.677504 11.358562 2.087324 12 C 2.435166 3.603377 3.376509 10.048976 3.474087 13 C 3.297621 4.423128 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364845 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992590 17 C 6.040684 8.045465 2.306748 7.760499 7.356302 18 C 5.254936 7.380243 1.378678 6.862403 6.562664 19 C 8.263176 10.416542 6.486573 1.163234 9.130115 20 C 5.645800 7.885285 2.462908 5.393072 6.872485 21 C 6.558003 8.809334 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877863 3.510335 8.358317 23 C 7.209314 9.425745 5.089825 2.592202 8.194235 24 C 6.387429 8.565385 4.252133 3.510752 7.376218 25 C 5.554391 7.757649 2.871246 4.833405 6.675349 26 C 4.022031 4.382244 4.426713 11.344539 4.658215 27 C 4.395689 4.503187 5.181388 11.507773 4.786467 28 C 5.481036 5.080228 6.530861 12.820565 5.633198 29 C 6.173673 5.529222 7.207713 13.914087 6.303697 30 C 5.914325 5.426685 6.690327 13.789432 6.206282 31 C 4.907491 4.872129 5.365872 12.571371 5.432715 32 H 2.101094 2.151207 6.372884 9.687485 1.081956 33 H 3.232378 2.149389 6.170396 12.301066 3.147187 34 H 3.264267 5.060678 1.905897 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933554 3.350827 7.717498 8.209985 37 H 6.924964 9.126965 4.073590 5.635911 8.128601 38 H 8.113084 10.343741 5.835922 3.493380 9.155645 39 H 6.647539 8.716828 4.891954 3.494457 7.518476 40 H 5.144620 7.245270 2.525594 5.647240 6.244030 41 H 4.187486 4.578699 4.923092 10.697839 4.595471 42 H 7.121456 6.255959 8.280707 14.914977 7.129189 43 H 6.711338 6.091822 7.452588 14.704128 6.973310 44 H 3.263087 3.954703 4.085541 10.978414 4.118127 45 H 2.526086 4.187405 2.767280 9.223269 3.753217 46 H 5.648325 6.986857 2.989970 9.638036 6.684665 47 H 6.643144 7.932922 3.470416 10.546626 7.753333 48 H 6.086296 6.954978 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214748 4.789590 4.817586 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396080 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369087 5.282514 4.933461 5.478184 21 C 8.388047 6.411980 6.528073 6.146230 6.768953 22 C 9.270433 7.492051 7.594607 7.344519 7.885112 23 C 9.277147 7.683347 7.628590 7.543234 7.934186 24 C 8.395116 6.839694 6.597518 6.598951 6.872904 25 C 7.416454 5.641255 5.342359 5.236999 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770057 4.655053 29 C 4.715409 5.090299 4.354601 5.125926 5.093130 30 C 4.371142 4.400295 3.851730 4.424434 4.633800 31 C 3.675126 3.114060 2.564708 3.127964 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602591 4.874225 5.926048 34 H 4.417117 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626629 6.565113 6.820523 6.312857 7.046651 38 H 10.105395 8.352782 8.556143 8.275192 8.863440 39 H 8.648275 7.296832 6.938611 7.074619 7.214777 40 H 6.871322 5.155310 4.626809 4.613650 4.791258 41 H 4.049919 3.829036 2.726348 3.862652 3.817547 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011819 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733167 4.179261 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514987 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549788 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875524 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779105 7.959120 7.076888 8.932430 7.177200 33 H 5.731346 7.622686 7.225765 11.308432 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130347 6.268557 9.751453 6.896696 42 H 7.643342 10.059209 9.629357 13.923136 10.616101 43 H 6.521970 8.787876 8.672031 13.626737 9.876211 44 H 3.379325 5.139141 5.008470 9.884914 6.130419 45 H 2.556995 3.927562 3.540470 8.132490 4.485900 46 H 2.766967 4.795896 4.187357 8.573592 5.083719 47 H 2.690369 4.482037 4.395355 9.436025 5.582102 48 H 3.436368 5.706806 5.403095 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030518 7.921765 6.711708 27 C 8.697505 9.604558 9.358083 8.135719 7.051853 28 C 10.080747 10.987743 10.716414 9.471841 8.412638 29 C 10.846383 11.853060 11.707766 10.517476 9.376831 30 C 10.332221 11.439080 11.456817 10.361080 9.131164 31 C 8.978943 10.109829 10.189426 9.146402 7.884623 32 H 7.953402 8.405626 8.137998 7.374225 6.863401 33 H 9.106146 10.073641 10.139034 9.241101 8.182296 34 H 5.102327 5.998085 5.845658 4.729274 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246781 9.039201 8.661638 7.387510 6.404976 42 H 11.923427 12.918989 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324733 11.274525 10.011887 44 H 7.094910 8.253654 8.566948 7.790845 6.554481 45 H 5.426255 6.526760 6.825526 6.107165 4.917448 46 H 6.440460 7.428090 7.307350 6.150500 4.919906 47 H 6.779514 7.936380 8.091957 7.127338 5.814937 48 H 7.831840 8.934886 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626020 5.614245 6.433239 7.194575 7.204485 33 H 3.176299 3.711921 4.125840 4.112280 3.624218 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107024 36 H 7.302152 8.312179 9.600519 10.033457 9.220985 37 H 8.340564 9.143427 10.514074 11.166311 10.527653 38 H 10.055266 10.628571 12.014135 12.850200 12.390110 39 H 8.143798 8.172690 9.454045 10.591835 10.577458 40 H 5.892823 6.116295 7.454053 8.466900 8.313154 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746290 3.997791 4.938694 4.996664 4.060855 45 H 3.463082 4.490850 5.717363 6.142741 5.438352 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007232 4.726326 5.636805 5.956642 5.402031 48 H 2.666371 3.192233 3.926184 4.231807 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469432 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993954 0.000000 35 H 2.835622 7.123660 4.774165 3.473888 0.000000 36 H 7.861266 8.764087 8.543510 5.214778 5.207965 37 H 9.150611 8.408801 9.278403 5.630680 6.818239 38 H 11.044607 9.160876 10.911473 7.021572 8.942623 39 H 9.440487 7.427988 9.520409 5.018695 8.083992 40 H 7.126383 6.498623 7.599717 2.751422 5.630538 41 H 3.369672 5.279328 4.275075 3.172778 4.523959 42 H 3.390752 7.975447 4.879346 6.933501 6.066877 43 H 2.136528 7.992425 4.119444 6.556798 4.579391 44 H 2.813772 5.156423 2.672528 3.645166 2.555725 45 H 4.109715 4.603861 3.784600 2.558795 3.023242 46 H 4.246726 7.427926 6.272343 2.645036 3.063049 47 H 4.425814 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803411 10.084940 7.322885 5.424661 42 H 11.096203 12.249350 13.921517 11.566318 9.484676 43 H 9.735218 11.177711 13.144227 11.542895 9.235255 44 H 6.029992 7.106917 9.060893 8.306000 6.113334 45 H 4.832896 5.529015 7.345020 6.678309 4.606747 46 H 5.806810 6.876038 8.452961 6.377221 4.041442 47 H 5.372151 6.964945 8.865018 7.546037 5.158692 48 H 6.702961 8.111827 9.923884 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539381 0.000000 45 H 4.566420 7.202120 6.090179 1.771737 0.000000 46 H 3.494478 6.390180 6.053972 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904250 4.824943 48 H 3.557452 5.127822 4.538186 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524716138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2253 837. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3150 1521. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000068 0.000000747 0.000000444 2 9 0.000000388 0.000001111 0.000000697 3 9 -0.000000481 0.000000258 -0.000000180 4 8 -0.000000118 -0.000000127 -0.000000115 5 7 0.000000673 -0.000000297 0.000000469 6 7 0.000000719 -0.000000504 0.000000044 7 7 0.000001365 -0.000000540 0.000000399 8 7 -0.000000161 0.000000068 -0.000000186 9 7 -0.000000371 -0.000002126 -0.000001163 10 6 0.000000996 -0.000000803 0.000000136 11 6 0.000000902 -0.000000284 0.000000489 12 6 0.000000605 0.000000231 0.000000339 13 6 -0.000000003 0.000000379 0.000000170 14 6 -0.000000221 0.000000607 0.000000186 15 6 -0.000000712 0.000000902 0.000000019 16 6 -0.000000153 0.000000553 0.000000205 17 6 -0.000000106 0.000000362 0.000000129 18 6 -0.000000156 0.000000036 -0.000000048 19 6 -0.000000576 -0.000001586 -0.000001205 20 6 -0.000000169 -0.000000476 -0.000000359 21 6 -0.000000018 -0.000000628 -0.000000199 22 6 0.000000060 -0.000001123 -0.000000561 23 6 -0.000000173 -0.000001395 -0.000000668 24 6 -0.000000463 -0.000001160 -0.000000608 25 6 -0.000000365 -0.000000748 -0.000000591 26 6 -0.000000068 0.000000526 0.000000192 27 6 -0.000000240 0.000000291 0.000000012 28 6 -0.000000367 0.000000521 0.000000064 29 6 -0.000000131 0.000000872 0.000000298 30 6 0.000000044 0.000001092 0.000000589 31 6 0.000000033 0.000000942 0.000000496 32 1 0.000001081 -0.000001204 0.000000021 33 1 0.000000943 0.000000222 0.000000546 34 1 -0.000000170 -0.000000169 -0.000000127 35 1 -0.000000042 0.000001002 0.000000422 36 1 0.000000032 0.000000342 0.000000178 37 1 0.000000154 -0.000000438 -0.000000097 38 1 0.000000035 -0.000001162 -0.000000526 39 1 -0.000000657 -0.000001338 -0.000001000 40 1 -0.000000529 -0.000000600 -0.000000594 41 1 -0.000000393 0.000000006 -0.000000201 42 1 -0.000000213 0.000001016 0.000000351 43 1 0.000000179 0.000001411 0.000000742 44 1 0.000000677 0.000000503 0.000000611 45 1 0.000000569 0.000000064 0.000000315 46 1 -0.000000856 0.000000549 -0.000000210 47 1 -0.000000853 0.000001086 0.000000033 48 1 -0.000000756 0.000001009 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000052 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 56 DE= 4.73D-11 DEPred=-1.06D-11 R=-4.46D+00 Trust test=-4.46D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00255 0.00307 0.00402 0.00521 Eigenvalues --- 0.00797 0.00940 0.01184 0.01410 0.01622 Eigenvalues --- 0.01798 0.01916 0.02037 0.02069 0.02081 Eigenvalues --- 0.02129 0.02139 0.02170 0.02176 0.02184 Eigenvalues --- 0.02189 0.02202 0.02209 0.02221 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02298 0.02397 Eigenvalues --- 0.02485 0.02506 0.03114 0.04623 0.04630 Eigenvalues --- 0.04880 0.05103 0.05440 0.05541 0.05580 Eigenvalues --- 0.05751 0.05972 0.06576 0.06714 0.07103 Eigenvalues --- 0.07428 0.08525 0.08575 0.09808 0.12605 Eigenvalues --- 0.14958 0.15535 0.15799 0.15867 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16020 0.16099 0.16164 0.16868 0.18340 Eigenvalues --- 0.18866 0.19322 0.20680 0.22010 0.22088 Eigenvalues --- 0.22390 0.22929 0.23135 0.23382 0.23874 Eigenvalues --- 0.24088 0.24614 0.24744 0.24877 0.24963 Eigenvalues --- 0.25083 0.25168 0.25800 0.26027 0.26973 Eigenvalues --- 0.27488 0.29209 0.29444 0.29649 0.31132 Eigenvalues --- 0.32282 0.33449 0.34423 0.34488 0.34528 Eigenvalues --- 0.34596 0.34708 0.34813 0.35187 0.35329 Eigenvalues --- 0.35414 0.35462 0.35468 0.35493 0.35529 Eigenvalues --- 0.35686 0.35929 0.35970 0.36378 0.36688 Eigenvalues --- 0.39801 0.40181 0.40845 0.41758 0.42330 Eigenvalues --- 0.42880 0.44013 0.45366 0.45772 0.46578 Eigenvalues --- 0.46782 0.46820 0.47404 0.47570 0.47885 Eigenvalues --- 0.48009 0.48345 0.49212 0.50959 0.51761 Eigenvalues --- 0.52207 0.53627 0.54307 0.56085 0.59266 Eigenvalues --- 0.63033 0.67523 1.25865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.22144817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87267831D-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 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 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1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.204161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979812 6.699718 2 9 0 -1.992312 10.817553 2.789944 3 9 0 2.392315 9.343736 -0.040622 4 8 0 1.083737 8.428033 4.481594 5 7 0 1.110685 11.215301 5.090258 6 7 0 2.126697 10.941883 5.936936 7 7 0 2.679320 12.653592 4.564459 8 7 0 -0.489482 7.380069 6.492422 9 7 0 3.766432 4.199193 11.971753 10 6 0 3.039816 11.829182 5.581834 11 6 0 1.457634 12.233490 4.281775 12 6 0 -0.109578 10.439139 5.114530 13 6 0 -0.053060 9.196334 4.183066 14 6 0 -1.352618 8.344864 4.380033 15 6 0 -1.370232 7.119808 3.456190 16 6 0 -1.475517 7.895930 5.810567 17 6 0 -2.183675 7.277715 8.054574 18 6 0 -0.864121 7.030266 7.772279 19 6 0 2.981151 4.681235 11.261765 20 6 0 0.123519 6.433294 8.681888 21 6 0 -0.110676 6.362344 10.063642 22 6 0 0.819952 5.786385 10.912732 23 6 0 2.016244 5.273111 10.389650 24 6 0 2.265809 5.345179 9.011986 25 6 0 1.325343 5.920548 8.171777 26 6 0 0.072412 9.645731 2.731194 27 6 0 1.188933 9.284079 1.975295 28 6 0 1.303894 9.708451 0.660221 29 6 0 0.340388 10.492290 0.044437 30 6 0 -0.778143 10.860161 0.785749 31 6 0 -0.891004 10.436041 2.100110 32 1 0 3.998008 11.886349 6.081064 33 1 0 0.798250 12.634411 3.524707 34 1 0 0.897258 7.979440 5.330464 35 1 0 -2.210778 8.980029 4.144367 36 1 0 -2.733869 7.070135 8.961169 37 1 0 -1.020769 6.775614 10.485739 38 1 0 0.630728 5.738996 11.979685 39 1 0 3.190700 4.948142 8.607405 40 1 0 1.513796 5.969413 7.105208 41 1 0 1.961267 8.671023 2.422523 42 1 0 0.463667 10.805030 -0.986297 43 1 0 -1.564411 11.471546 0.356837 44 1 0 -0.941919 11.087668 4.836910 45 1 0 -0.251069 10.115337 6.147005 46 1 0 -0.490837 6.496995 3.635828 47 1 0 -2.265882 6.520291 3.637777 48 1 0 -1.371859 7.427844 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928104 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246593 4.795970 0.000000 5 N 5.447389 3.883071 5.609924 2.853079 0.000000 6 N 5.940216 5.185098 6.193208 3.086297 1.350518 7 N 7.633318 5.323916 5.678405 4.517532 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385842 9 N 9.349136 12.699269 13.139699 9.010129 10.180066 10 C 7.220190 5.842975 6.181319 4.074873 2.083277 11 C 6.595782 4.016536 5.282747 3.828998 1.345632 12 C 4.088692 3.015226 5.833949 2.422633 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879154 2.439889 3.848597 15 C 3.715502 3.808436 5.597349 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932419 4.269135 17 C 1.714591 6.346921 9.525771 4.976484 5.928285 18 C 2.543190 6.359247 8.774847 4.071427 5.348610 19 C 8.188744 11.582810 12.240490 7.975550 9.180423 20 C 3.982807 7.642871 9.471024 4.747997 6.061510 21 C 4.699171 8.734765 10.828195 6.070663 7.055315 22 C 6.073734 9.959978 11.623383 6.957544 7.966107 23 C 6.764584 10.225697 11.202767 6.762265 8.013315 24 C 6.297179 9.316237 9.897180 5.605866 7.153502 25 C 4.981852 7.996975 8.961035 4.468031 6.129947 26 C 5.268147 2.374805 3.627136 2.359972 3.017738 27 C 6.424998 3.624294 2.348533 2.650550 3.665888 28 C 7.595488 4.078087 1.344938 4.036190 4.683285 29 C 7.844375 3.617332 2.353043 4.949958 5.155231 30 C 6.932241 2.343675 3.610296 4.800116 4.714084 31 C 5.611861 1.354363 4.068912 3.688246 3.681710 32 H 8.008384 6.917928 6.820423 4.797002 3.125481 33 H 6.775825 3.409998 5.106971 4.323280 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251776 35 H 2.846025 2.293182 6.231764 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040248 6.851785 37 H 4.423350 8.746795 11.359958 6.573369 7.305145 38 H 6.769945 10.822357 12.672218 7.978565 8.813880 39 H 7.122435 9.754816 9.733809 5.794070 7.481582 40 H 4.926481 7.376907 7.951147 3.621204 5.633992 41 H 6.560884 4.513687 2.589484 2.251417 3.783338 42 H 8.877831 4.504662 2.597954 5.994367 6.124661 43 H 7.374782 2.555546 4.510125 5.769686 5.443076 44 H 4.150145 2.316540 6.160254 3.362021 2.072115 45 H 3.497727 3.846413 6.772708 2.720715 2.044752 46 H 4.208340 4.651577 5.471087 2.631257 5.190632 47 H 3.463401 4.388635 6.572767 3.946068 5.962720 48 H 4.611384 3.467148 4.882054 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454153 6.447356 0.000000 9 N 9.196284 11.292772 7.632421 0.000000 10 C 1.321811 1.358183 5.751498 9.978766 0.000000 11 C 2.203508 1.322465 5.677492 11.358532 2.087324 12 C 2.435165 3.603378 3.376510 10.048974 3.474087 13 C 3.297627 4.423121 2.970254 10.011173 4.295850 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743768 6.946215 3.172091 10.364850 6.793018 16 C 4.719083 6.438230 1.305107 8.894049 5.992581 17 C 6.040681 8.045475 2.306748 7.760500 7.356300 18 C 5.254924 7.380236 1.378678 6.862403 6.562650 19 C 8.263148 10.416501 6.486573 1.163234 9.130071 20 C 5.645783 7.885268 2.462908 5.393073 6.872462 21 C 6.558027 8.809364 3.732677 4.832399 7.739414 22 C 7.283220 9.535007 4.877867 3.510335 8.358329 23 C 7.209288 9.425711 5.089825 2.592202 8.194197 24 C 6.387361 8.565301 4.252129 3.510752 7.376132 25 C 5.554322 7.757569 2.871241 4.833405 6.675266 26 C 4.022049 4.382244 4.426712 11.344536 4.658229 27 C 4.395716 4.503182 5.181386 11.507769 4.786486 28 C 5.481066 5.080230 6.530860 12.820561 5.633224 29 C 6.173700 5.529234 7.207712 13.914084 6.303726 30 C 5.914347 5.426702 6.690327 13.789429 6.206307 31 C 4.907507 4.872142 5.365872 12.571369 5.432734 32 H 2.101094 2.151207 6.372860 9.687426 1.081956 33 H 3.232378 2.149390 6.170389 12.301041 3.147187 34 H 3.264261 5.060653 1.905896 8.162668 4.412965 35 H 5.086832 6.130628 3.322062 10.947667 6.144325 36 H 6.910971 8.933570 3.350828 7.717502 8.209986 37 H 6.925023 9.127039 4.073599 5.635909 8.128664 38 H 8.113123 10.343788 5.835927 3.493379 9.155685 39 H 6.647439 8.716701 4.891948 3.494457 7.518348 40 H 5.144508 7.245143 2.525585 5.647239 6.243901 41 H 4.187513 4.578684 4.923089 10.697835 4.595485 42 H 7.121485 6.255973 8.280706 14.914973 7.129220 43 H 6.711358 6.091844 7.452588 14.704125 6.973336 44 H 3.263083 3.954709 4.085549 10.978417 4.118128 45 H 2.526079 4.187406 2.767281 9.223273 3.753213 46 H 5.648329 6.986841 2.989975 9.638043 6.684660 47 H 6.643144 7.932915 3.470419 10.546633 7.753329 48 H 6.086305 6.954972 4.179108 11.326750 6.993504 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393561 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901539 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214765 4.789607 4.817592 3.915574 4.672447 18 C 6.681894 4.387868 4.269909 3.670713 4.346584 19 C 10.396053 8.971876 8.927516 8.919752 9.263270 20 C 7.401563 5.369094 5.282516 4.933462 5.478185 21 C 8.388083 6.412017 6.528093 6.146237 6.768948 22 C 9.270458 7.492082 7.594624 7.344524 7.885109 23 C 9.277125 7.683349 7.628590 7.543235 7.934190 24 C 8.395050 6.839667 6.597500 6.598948 6.872915 25 C 7.416390 5.641225 5.342339 5.236994 5.562473 26 C 3.319584 2.518513 1.525002 2.538037 2.997854 27 C 3.753808 3.588188 2.534659 3.622757 3.664211 28 C 4.417592 4.729977 3.809727 4.770055 4.655048 29 C 4.715406 5.090299 4.354601 5.125924 5.093125 30 C 4.371148 4.400294 3.851730 4.424434 4.633796 31 C 3.675131 3.114059 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638134 7.643813 33 H 1.081054 2.858480 3.602574 4.874221 5.926032 34 H 4.417093 2.666546 1.923658 2.469575 3.064863 35 H 4.905215 2.735920 2.168879 1.093349 2.154189 36 H 8.131768 5.747497 5.876881 4.951727 5.671575 37 H 8.626706 6.565178 6.820560 6.312869 7.046641 38 H 10.105446 8.352828 8.556168 8.275199 8.863433 39 H 8.648172 7.296784 6.938579 7.074612 7.214793 40 H 6.871214 5.155249 4.626767 4.613640 4.791280 41 H 4.049893 3.829038 2.726348 3.862649 3.817542 42 H 5.548068 6.138614 5.438495 6.176472 6.056381 43 H 5.011831 5.081147 4.701149 5.099716 5.346151 44 H 2.716420 1.091080 2.189687 2.810762 4.223003 45 H 3.299290 1.091271 2.177345 2.733163 4.179259 46 H 6.092714 4.227578 2.788826 2.170513 1.092475 47 H 6.849813 4.710394 3.514986 2.171188 1.092970 48 H 5.883198 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722640 3.028462 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162002 3.764153 2.486931 3.718282 1.402677 26 C 3.865284 6.247863 5.755892 10.289685 6.762627 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992591 8.553128 12.906217 9.546101 30 C 5.875524 8.224673 7.967879 12.730213 9.097206 31 C 4.534458 6.863064 6.616156 11.491183 7.769880 32 H 6.779092 7.959111 7.076868 8.932375 7.177170 33 H 5.731350 7.622713 7.225773 11.308410 8.093555 34 H 2.422300 4.171971 3.156874 7.099373 3.771112 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940788 37 H 4.828989 2.741353 2.729880 4.583012 2.163436 38 H 6.866341 5.069025 4.648033 2.675585 3.408045 39 H 6.187515 5.883573 4.634031 2.675963 3.408639 40 H 3.784648 4.035374 2.687914 4.592330 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896695 42 H 7.643341 10.059211 9.629358 13.923133 10.616101 43 H 6.521971 8.787882 8.672034 13.626735 9.876213 44 H 3.379338 5.139169 5.008488 9.884919 6.130433 45 H 2.556997 3.927580 3.540482 8.132495 4.485910 46 H 2.766967 4.795888 4.187356 8.573599 5.083720 47 H 2.690367 4.482024 4.395351 9.436030 5.582102 48 H 3.436368 5.706799 5.403094 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036103 9.076945 9.030517 7.921747 6.711689 27 C 8.697521 9.604571 9.358081 8.135700 7.051832 28 C 10.080763 10.987756 10.716411 9.471821 8.412618 29 C 10.846400 11.853074 11.707765 10.517458 9.376813 30 C 10.332239 11.439095 11.456816 10.361063 9.131146 31 C 8.978962 10.109845 10.189426 9.146385 7.884605 32 H 7.953417 8.405630 8.137949 7.374125 6.863308 33 H 9.106187 10.073671 10.139018 9.241042 8.182239 34 H 5.102343 5.998098 5.845657 4.729256 3.534876 35 H 6.804449 8.074370 8.403125 7.546236 6.171273 36 H 2.932159 4.252794 5.275740 5.289124 4.292073 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246796 9.039213 8.661636 7.387489 6.404953 42 H 11.923443 12.919003 12.744599 11.533575 10.414940 43 H 11.065232 12.224286 12.324732 11.274509 10.011870 44 H 7.094954 8.253690 8.566955 7.790825 6.554460 45 H 5.426298 6.526796 6.825533 6.107143 4.917421 46 H 6.440454 7.428086 7.307356 6.150516 4.919922 47 H 6.779499 7.936369 8.091962 7.127357 5.814958 48 H 7.831838 8.934885 8.934871 7.822103 6.539891 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626038 5.614272 6.433276 7.194612 7.204516 33 H 3.176274 3.711878 4.125797 4.112250 3.624206 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340598 9.143458 10.514104 11.166343 10.527687 38 H 10.055291 10.628594 12.014158 12.850223 12.390135 39 H 8.143765 8.172656 9.454010 10.591802 10.577428 40 H 5.892784 6.116253 7.454014 8.466865 8.313120 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938689 4.996658 4.060848 45 H 3.463082 4.490853 5.717366 6.142740 5.438348 46 H 3.324177 3.653332 4.731675 5.436121 5.219455 47 H 4.007229 4.726322 5.636799 5.956637 5.402027 48 H 2.666368 3.192229 3.926179 4.231801 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469453 0.000000 33 H 3.117032 4.163293 0.000000 34 H 4.434857 5.044005 4.993928 0.000000 35 H 2.835623 7.123659 4.774174 3.473888 0.000000 36 H 7.861272 8.764079 8.543544 5.214781 5.207965 37 H 9.150646 8.408858 9.278486 5.630709 6.818252 38 H 11.044631 9.160909 10.911529 7.021592 8.942631 39 H 9.440457 7.427844 9.520313 5.018663 8.083983 40 H 7.126348 6.498485 7.599618 2.751371 5.630528 41 H 3.369672 5.279351 4.275028 3.172778 4.523958 42 H 3.390752 7.975488 4.879318 6.933501 6.066878 43 H 2.136528 7.992455 4.119445 6.556798 4.579393 44 H 2.813767 5.156422 2.672542 3.645168 2.555731 45 H 4.109711 4.603855 3.784607 2.558799 3.023234 46 H 4.246722 7.427924 6.272318 2.645041 3.063049 47 H 4.425811 8.602357 6.839894 3.872952 2.511968 48 H 3.061886 7.887113 5.750233 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312092 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303056 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803440 10.084962 7.322848 5.424617 42 H 11.096205 12.249382 13.921541 11.566286 9.484642 43 H 9.735224 11.177745 13.144252 11.542866 9.235223 44 H 6.030022 7.106989 9.060946 8.305958 6.113284 45 H 4.832915 5.529087 7.345072 6.678266 4.606689 46 H 5.806801 6.876026 8.452953 6.377243 4.041472 47 H 5.372135 6.964917 8.864998 7.546067 5.158731 48 H 6.702953 8.111821 9.923880 8.087080 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997108 4.539374 0.000000 45 H 4.566425 7.202120 6.090174 1.771737 0.000000 46 H 3.494471 6.390172 6.053967 4.766587 4.410884 47 H 4.896048 6.869607 5.980933 4.904256 4.824941 48 H 3.557449 5.127815 4.538181 4.413581 4.739239 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527313985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000031 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2572 2512. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3147 762. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000067 0.000000809 0.000000351 2 9 0.000000265 0.000001154 0.000000687 3 9 -0.000000538 0.000000299 -0.000000159 4 8 -0.000000138 -0.000000008 -0.000000367 5 7 0.000000786 -0.000000031 0.000000114 6 7 0.000000998 -0.000000699 0.000000399 7 7 0.000000860 -0.000000630 0.000000193 8 7 -0.000000354 0.000000150 -0.000000067 9 7 -0.000000461 -0.000002068 -0.000001242 10 6 0.000000961 -0.000000944 0.000000181 11 6 0.000001031 0.000000063 0.000000530 12 6 0.000000511 -0.000000006 0.000000337 13 6 0.000000092 0.000000452 0.000000147 14 6 -0.000000207 0.000000639 0.000000251 15 6 -0.000000684 0.000000799 0.000000030 16 6 -0.000000019 0.000000422 0.000000070 17 6 0.000000044 0.000000392 0.000000073 18 6 -0.000000092 -0.000000151 0.000000090 19 6 -0.000000122 -0.000001889 -0.000000797 20 6 -0.000000185 -0.000000430 -0.000000270 21 6 -0.000000027 -0.000000601 -0.000000437 22 6 -0.000000064 -0.000000996 -0.000000541 23 6 -0.000000432 -0.000001249 -0.000000774 24 6 -0.000000532 -0.000001148 -0.000000945 25 6 -0.000000413 -0.000000745 -0.000000520 26 6 0.000000012 0.000000491 0.000000266 27 6 -0.000000232 0.000000317 -0.000000030 28 6 -0.000000345 0.000000469 0.000000128 29 6 -0.000000146 0.000000899 0.000000314 30 6 0.000000084 0.000001095 0.000000482 31 6 0.000000101 0.000000951 0.000000474 32 1 0.000001111 -0.000001203 0.000000034 33 1 0.000001004 0.000000145 0.000000673 34 1 -0.000000262 -0.000000193 0.000000012 35 1 -0.000000044 0.000001014 0.000000432 36 1 0.000000095 0.000000346 0.000000222 37 1 0.000000184 -0.000000376 -0.000000094 38 1 0.000000094 -0.000001145 -0.000000471 39 1 -0.000000632 -0.000001415 -0.000000965 40 1 -0.000000569 -0.000000656 -0.000000585 41 1 -0.000000376 0.000000011 -0.000000201 42 1 -0.000000210 0.000001006 0.000000371 43 1 0.000000168 0.000001407 0.000000754 44 1 0.000000696 0.000000495 0.000000553 45 1 0.000000579 0.000000099 0.000000415 46 1 -0.000000884 0.000000562 -0.000000225 47 1 -0.000000879 0.000001068 0.000000031 48 1 -0.000000762 0.000001029 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000061 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= -2.50D-11 DEPred=-2.20D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00269 0.00303 0.00404 0.00489 Eigenvalues --- 0.00803 0.00946 0.01205 0.01403 0.01624 Eigenvalues --- 0.01797 0.01918 0.02039 0.02069 0.02082 Eigenvalues --- 0.02128 0.02140 0.02170 0.02176 0.02185 Eigenvalues --- 0.02189 0.02202 0.02209 0.02221 0.02229 Eigenvalues --- 0.02237 0.02253 0.02264 0.02299 0.02400 Eigenvalues --- 0.02485 0.02507 0.03121 0.04621 0.04638 Eigenvalues --- 0.04920 0.05111 0.05433 0.05542 0.05582 Eigenvalues --- 0.05733 0.06000 0.06608 0.06716 0.07099 Eigenvalues --- 0.07424 0.08522 0.08572 0.09829 0.12599 Eigenvalues --- 0.14948 0.15545 0.15808 0.15877 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16020 0.16102 0.16160 0.16857 0.18437 Eigenvalues --- 0.18884 0.19314 0.20739 0.22022 0.22152 Eigenvalues --- 0.22457 0.22935 0.23146 0.23372 0.23871 Eigenvalues --- 0.24085 0.24626 0.24748 0.24876 0.24962 Eigenvalues --- 0.25084 0.25157 0.25797 0.26042 0.26956 Eigenvalues --- 0.27483 0.29192 0.29442 0.29657 0.31128 Eigenvalues --- 0.32304 0.33435 0.34441 0.34492 0.34530 Eigenvalues --- 0.34617 0.34705 0.34814 0.35206 0.35330 Eigenvalues --- 0.35414 0.35460 0.35468 0.35493 0.35530 Eigenvalues --- 0.35688 0.35920 0.35969 0.36392 0.36691 Eigenvalues --- 0.39815 0.40187 0.40924 0.41761 0.42332 Eigenvalues --- 0.42889 0.44058 0.45367 0.45747 0.46570 Eigenvalues --- 0.46805 0.46823 0.47407 0.47563 0.47891 Eigenvalues --- 0.48014 0.48342 0.49238 0.50984 0.51746 Eigenvalues --- 0.52273 0.53640 0.54301 0.56072 0.59276 Eigenvalues --- 0.63016 0.67568 1.25904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-6.52059778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82751844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55938 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 -0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11671 0.00000 0.00000 0.00001 0.00001 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81914 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 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3.13952 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.531787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979819 6.699717 2 9 0 -1.992311 10.817542 2.789942 3 9 0 2.392333 9.343757 -0.040612 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110673 11.215307 5.090257 6 7 0 2.126702 10.941888 5.936913 7 7 0 2.679276 12.653634 4.564463 8 7 0 -0.489480 7.380056 6.492417 9 7 0 3.766419 4.199169 11.971754 10 6 0 3.039802 11.829208 5.581814 11 6 0 1.457591 12.233520 4.281791 12 6 0 -0.109580 10.439130 5.114535 13 6 0 -0.053055 9.196328 4.183066 14 6 0 -1.352612 8.344853 4.380028 15 6 0 -1.370218 7.119797 3.456186 16 6 0 -1.475513 7.895921 5.810562 17 6 0 -2.183668 7.277725 8.054576 18 6 0 -0.864118 7.030264 7.772278 19 6 0 2.981141 4.681216 11.261766 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110648 6.362400 10.063649 22 6 0 0.819976 5.786436 10.912740 23 6 0 2.016238 5.273098 10.389650 24 6 0 2.265776 5.345107 9.011978 25 6 0 1.325314 5.920482 8.171768 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284087 1.975300 28 6 0 1.303907 9.708463 0.660228 29 6 0 0.340400 10.492299 0.044442 30 6 0 -0.778136 10.860161 0.785752 31 6 0 -0.890999 10.436037 2.100111 32 1 0 3.998002 11.886379 6.081029 33 1 0 0.798189 12.634447 3.524743 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210773 8.980015 4.144359 36 1 0 -2.733860 7.070152 8.961174 37 1 0 -1.020716 6.775722 10.485749 38 1 0 0.630774 5.739094 11.979698 39 1 0 3.190643 4.948020 8.607392 40 1 0 1.513745 5.969303 7.105194 41 1 0 1.961281 8.671034 2.422530 42 1 0 0.463681 10.805043 -0.986290 43 1 0 -1.564406 11.471544 0.356839 44 1 0 -0.941930 11.087650 4.836920 45 1 0 -0.251063 10.115324 6.147009 46 1 0 -0.490822 6.496986 3.635828 47 1 0 -2.265867 6.520277 3.637769 48 1 0 -1.371841 7.427833 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928093 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447374 3.883062 5.609917 2.853088 0.000000 6 N 5.940217 5.185090 6.193172 3.086292 1.350519 7 N 7.633301 5.323897 5.678410 4.517557 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385852 9 N 9.349134 12.699272 13.139704 9.010133 10.180088 10 C 7.220185 5.842960 6.181291 4.074882 2.083277 11 C 6.595757 4.016520 5.282768 3.829025 1.345632 12 C 4.088674 3.015228 5.833948 2.422634 1.446395 13 C 4.036796 2.886147 4.882737 1.404176 2.500707 14 C 2.848788 3.008618 5.879156 2.439889 3.848598 15 C 3.715513 3.808439 5.597355 2.963926 5.059468 16 C 1.737146 4.234041 7.161893 2.932420 4.269137 17 C 1.714592 6.346912 9.525773 4.976482 5.928273 18 C 2.543190 6.359243 8.774849 4.071426 5.348610 19 C 8.188743 11.582812 12.240495 7.975554 9.180443 20 C 3.982807 7.642868 9.471026 4.747997 6.061516 21 C 4.699172 8.734745 10.828181 6.070645 7.055280 22 C 6.073735 9.959961 11.623371 6.957529 7.966082 23 C 6.764583 10.225697 11.202771 6.762267 8.013331 24 C 6.297176 9.316253 9.897202 5.605889 7.153559 25 C 4.981850 7.996993 8.961057 4.468057 6.130005 26 C 5.268142 2.374806 3.627136 2.359971 3.017733 27 C 6.424996 3.624294 2.348533 2.650550 3.665882 28 C 7.595487 4.078087 1.344938 4.036190 4.683276 29 C 7.844372 3.617332 2.353043 4.949958 5.155221 30 C 6.932236 2.343675 3.610296 4.800115 4.714074 31 C 5.611854 1.354363 4.068912 3.688246 3.681701 32 H 8.008386 6.917912 6.820380 4.797007 3.125481 33 H 6.775790 3.409980 5.107023 4.323314 2.135986 34 H 4.098261 4.781083 5.739779 0.978055 3.251789 35 H 2.846023 2.293181 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851770 37 H 4.423352 8.746757 11.359929 6.573335 7.305072 38 H 6.769947 10.822331 12.672196 7.978541 8.813832 39 H 7.122432 9.754846 9.733847 5.794109 7.481671 40 H 4.926475 7.376941 7.951189 3.621259 5.634093 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124650 43 H 7.374775 2.555546 4.510125 5.769686 5.443064 44 H 4.150113 2.316544 6.160259 3.362021 2.072114 45 H 3.497713 3.846422 6.772704 2.720712 2.044753 46 H 4.208350 4.651580 5.471097 2.631255 5.190636 47 H 3.463418 4.388637 6.572774 3.946067 5.962722 48 H 4.611393 3.467152 4.882060 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454171 6.447375 0.000000 9 N 9.196317 11.292822 7.632421 0.000000 10 C 1.321811 1.358183 5.751520 9.978818 0.000000 11 C 2.203509 1.322465 5.677505 11.358565 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297620 4.423128 2.970255 10.011176 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364844 6.793020 16 C 4.719093 6.438235 1.305107 8.894049 5.992591 17 C 6.040685 8.045465 2.306748 7.760498 7.356303 18 C 5.254938 7.380245 1.378678 6.862403 6.562666 19 C 8.263179 10.416547 6.486573 1.163234 9.130119 20 C 5.645802 7.885288 2.462908 5.393072 6.872488 21 C 6.558003 8.809334 3.732671 4.832399 7.739391 22 C 7.283204 9.534989 4.877863 3.510335 8.358318 23 C 7.209317 9.425749 5.089825 2.592202 8.194239 24 C 6.387434 8.565392 4.252133 3.510752 7.376226 25 C 5.554396 7.757655 2.871246 4.833405 6.675356 26 C 4.022030 4.382244 4.426713 11.344539 4.658215 27 C 4.395688 4.503188 5.181388 11.507774 4.786466 28 C 5.481034 5.080229 6.530861 12.820566 5.633196 29 C 6.173671 5.529222 7.207713 13.914088 6.303696 30 C 5.914324 5.426684 6.690328 13.789432 6.206281 31 C 4.907489 4.872128 5.365872 12.571372 5.432714 32 H 2.101094 2.151207 6.372886 9.687491 1.081956 33 H 3.232378 2.149389 6.170397 12.301069 3.147187 34 H 3.264268 5.060681 1.905898 8.162671 4.412983 35 H 5.086835 6.130624 3.322062 10.947667 6.144324 36 H 6.910974 8.933554 3.350827 7.717497 8.209986 37 H 6.924961 9.126961 4.073589 5.635911 8.128598 38 H 8.113084 10.343740 5.835922 3.493380 9.155645 39 H 6.647547 8.716838 4.891955 3.494457 7.518485 40 H 5.144628 7.245278 2.525595 5.647240 6.244039 41 H 4.187485 4.578701 4.923092 10.697840 4.595471 42 H 7.121454 6.255958 8.280707 14.914978 7.129187 43 H 6.711337 6.091820 7.452588 14.704128 6.973308 44 H 3.263087 3.954703 4.085540 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223269 3.753217 46 H 5.648325 6.986859 2.989969 9.638035 6.684666 47 H 6.643144 7.932923 3.470416 10.546625 7.753333 48 H 6.086296 6.954978 4.179104 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534457 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481238 17 C 7.214747 4.789589 4.817586 3.915574 4.672454 18 C 6.681893 4.387857 4.269906 3.670713 4.346585 19 C 10.396083 8.971877 8.927518 8.919751 9.263265 20 C 7.401572 5.369087 5.282514 4.933461 5.478184 21 C 8.388046 6.411978 6.528072 6.146230 6.768954 22 C 9.270432 7.492050 7.594607 7.344519 7.885112 23 C 9.277149 7.683348 7.628590 7.543234 7.934185 24 C 8.395121 6.839696 6.597520 6.598952 6.872903 25 C 7.416459 5.641257 5.342360 5.236999 5.562460 26 C 3.319594 2.518513 1.525002 2.538038 2.997857 27 C 3.753828 3.588187 2.534659 3.622759 3.664217 28 C 4.417607 4.729976 3.809727 4.770057 4.655054 29 C 4.715409 5.090299 4.354601 5.125926 5.093131 30 C 4.371142 4.400295 3.851730 4.424434 4.633800 31 C 3.675125 3.114060 2.564708 3.127963 3.614698 32 H 3.132323 4.461039 5.220125 6.638138 7.643814 33 H 1.081053 2.858479 3.602591 4.874225 5.926048 34 H 4.417119 2.666546 1.923658 2.469574 3.064858 35 H 4.905209 2.735922 2.168879 1.093349 2.154189 36 H 8.131744 5.747477 5.876874 4.951728 5.671585 37 H 8.626625 6.565110 6.820521 6.312856 7.046651 38 H 10.105393 8.352780 8.556142 8.275191 8.863440 39 H 8.648283 7.296836 6.938613 7.074620 7.214776 40 H 6.871329 5.155314 4.626812 4.613650 4.791256 41 H 4.049921 3.829036 2.726348 3.862652 3.817547 42 H 5.548070 6.138614 5.438495 6.176473 6.056387 43 H 5.011818 5.081148 4.701149 5.099716 5.346155 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733167 4.179261 46 H 6.092733 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514987 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610838 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545535 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875524 8.224668 7.967876 12.730216 9.097205 31 C 4.534456 6.863058 6.616153 11.491186 7.769879 32 H 6.779106 7.959122 7.076891 8.932436 7.177204 33 H 5.731345 7.622685 7.225765 11.308434 8.093557 34 H 2.422300 4.171969 3.156873 7.099376 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741363 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187519 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751454 6.896697 42 H 7.643342 10.059209 9.629357 13.923137 10.616101 43 H 6.521970 8.787876 8.672030 13.626738 9.876211 44 H 3.379324 5.139139 5.008469 9.884914 6.130419 45 H 2.556995 3.927561 3.540470 8.132490 4.485899 46 H 2.766967 4.795896 4.187357 8.573592 5.083718 47 H 2.690369 4.482038 4.395355 9.436024 5.582102 48 H 3.436368 5.706806 5.403095 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036083 9.076929 9.030518 7.921767 6.711710 27 C 8.697504 9.604557 9.358084 8.135721 7.051854 28 C 10.080746 10.987743 10.716414 9.471842 8.412640 29 C 10.846383 11.853060 11.707767 10.517478 9.376833 30 C 10.332220 11.439079 11.456817 10.361082 9.131165 31 C 8.978942 10.109829 10.189427 9.146403 7.884624 32 H 7.953403 8.405628 8.138003 7.374233 6.863409 33 H 9.106144 10.073640 10.139036 9.241106 8.182300 34 H 5.102326 5.998085 5.845659 4.729276 3.534901 35 H 6.804442 8.074364 8.403125 7.546241 6.171279 36 H 2.932167 4.252798 5.275734 5.289113 4.292062 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246781 9.039201 8.661639 7.387512 6.404978 42 H 11.923426 12.918989 12.744601 11.533595 10.414960 43 H 11.065213 12.224270 12.324733 11.274527 10.011888 44 H 7.094908 8.253652 8.566948 7.790847 6.554482 45 H 5.426253 6.526758 6.825526 6.107167 4.917450 46 H 6.440460 7.428090 7.307350 6.150499 4.919905 47 H 6.779515 7.936381 8.091957 7.127336 5.814936 48 H 7.831841 8.934886 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626019 5.614244 6.433238 7.194573 7.204483 33 H 3.176301 3.711923 4.125843 4.112281 3.624218 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107024 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340562 9.143425 10.514072 11.166309 10.527651 38 H 10.055265 10.628571 12.014134 12.850199 12.390109 39 H 8.143800 8.172693 9.454047 10.591837 10.577461 40 H 5.892826 6.116298 7.454055 8.466903 8.313156 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746290 3.997791 4.938695 4.996664 4.060855 45 H 3.463082 4.490850 5.717363 6.142741 5.438352 46 H 3.324182 3.653340 4.731684 5.436130 5.219462 47 H 4.007232 4.726327 5.636805 5.956642 5.402031 48 H 2.666371 3.192233 3.926184 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469430 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044022 4.993956 0.000000 35 H 2.835622 7.123660 4.774165 3.473888 0.000000 36 H 7.861265 8.764088 8.543508 5.214778 5.207965 37 H 9.150609 8.408799 9.278398 5.630678 6.818238 38 H 11.044605 9.160876 10.911471 7.021572 8.942623 39 H 9.440489 7.427999 9.520415 5.018697 8.083993 40 H 7.126385 6.498633 7.599723 2.751425 5.630539 41 H 3.369672 5.279327 4.275078 3.172778 4.523959 42 H 3.390752 7.975444 4.879347 6.933501 6.066877 43 H 2.136528 7.992422 4.119443 6.556797 4.579391 44 H 2.813772 5.156423 2.672527 3.645166 2.555725 45 H 4.109715 4.603861 3.784599 2.558795 3.023243 46 H 4.246727 7.427927 6.272345 2.645036 3.063049 47 H 4.425814 8.602361 6.839903 3.872949 2.511967 48 H 3.061891 7.887105 5.750253 3.740993 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312116 0.000000 38 H 4.712109 2.456400 0.000000 39 H 6.303042 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803409 10.084939 7.322888 5.424664 42 H 11.096203 12.249349 13.921517 11.566321 9.484679 43 H 9.735218 11.177709 13.144226 11.542897 9.235257 44 H 6.029990 7.106912 9.060891 8.306003 6.113337 45 H 4.832895 5.529011 7.345018 6.678312 4.606751 46 H 5.806811 6.876038 8.452961 6.377219 4.041440 47 H 5.372152 6.964946 8.865019 7.546035 5.158689 48 H 6.702962 8.111827 9.923884 8.087065 5.702578 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483074 5.997115 4.539381 0.000000 45 H 4.566420 7.202120 6.090179 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904250 4.824944 48 H 3.557452 5.127822 4.538187 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524076163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000032 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2460 1408. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3527 3449. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000092 0.000000736 0.000000484 2 9 0.000000402 0.000001100 0.000000692 3 9 -0.000000467 0.000000253 -0.000000188 4 8 -0.000000072 -0.000000146 -0.000000151 5 7 0.000000599 -0.000000302 0.000000457 6 7 0.000000765 -0.000000538 0.000000115 7 7 0.000001390 -0.000000610 0.000000463 8 7 -0.000000106 0.000000064 -0.000000208 9 7 -0.000000415 -0.000002102 -0.000001204 10 6 0.000000993 -0.000000712 0.000000040 11 6 0.000000925 -0.000000242 0.000000470 12 6 0.000000598 0.000000223 0.000000302 13 6 -0.000000025 0.000000395 0.000000171 14 6 -0.000000228 0.000000555 0.000000184 15 6 -0.000000726 0.000000931 0.000000031 16 6 -0.000000210 0.000000565 0.000000201 17 6 -0.000000121 0.000000392 0.000000090 18 6 -0.000000159 0.000000009 0.000000022 19 6 -0.000000382 -0.000001693 -0.000001031 20 6 -0.000000163 -0.000000472 -0.000000389 21 6 -0.000000033 -0.000000609 -0.000000255 22 6 -0.000000046 -0.000001079 -0.000000523 23 6 -0.000000243 -0.000001360 -0.000000733 24 6 -0.000000449 -0.000001146 -0.000000723 25 6 -0.000000420 -0.000000717 -0.000000593 26 6 -0.000000067 0.000000531 0.000000192 27 6 -0.000000221 0.000000280 0.000000011 28 6 -0.000000400 0.000000544 0.000000059 29 6 -0.000000115 0.000000861 0.000000302 30 6 0.000000052 0.000001084 0.000000605 31 6 0.000000002 0.000000961 0.000000484 32 1 0.000001071 -0.000001220 0.000000026 33 1 0.000000928 0.000000232 0.000000548 34 1 -0.000000179 -0.000000181 -0.000000092 35 1 -0.000000039 0.000001011 0.000000422 36 1 0.000000027 0.000000343 0.000000171 37 1 0.000000174 -0.000000443 -0.000000085 38 1 0.000000051 -0.000001161 -0.000000498 39 1 -0.000000637 -0.000001365 -0.000000994 40 1 -0.000000519 -0.000000619 -0.000000583 41 1 -0.000000399 0.000000005 -0.000000193 42 1 -0.000000214 0.000001016 0.000000352 43 1 0.000000177 0.000001410 0.000000741 44 1 0.000000684 0.000000505 0.000000621 45 1 0.000000571 0.000000064 0.000000324 46 1 -0.000000845 0.000000549 -0.000000207 47 1 -0.000000845 0.000001087 0.000000029 48 1 -0.000000754 0.000001008 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000043 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 DE= -5.68D-11 DEPred=-2.53D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00258 0.00306 0.00403 0.00509 Eigenvalues --- 0.00798 0.00942 0.01191 0.01412 0.01622 Eigenvalues --- 0.01798 0.01917 0.02038 0.02069 0.02082 Eigenvalues --- 0.02129 0.02140 0.02170 0.02176 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02299 0.02398 Eigenvalues --- 0.02485 0.02507 0.03117 0.04623 0.04633 Eigenvalues --- 0.04891 0.05103 0.05441 0.05541 0.05580 Eigenvalues --- 0.05741 0.05982 0.06591 0.06718 0.07105 Eigenvalues --- 0.07424 0.08526 0.08574 0.09819 0.12599 Eigenvalues --- 0.14942 0.15542 0.15799 0.15870 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16020 0.16101 0.16165 0.16868 0.18377 Eigenvalues --- 0.18865 0.19324 0.20671 0.22016 0.22105 Eigenvalues --- 0.22408 0.22933 0.23127 0.23380 0.23876 Eigenvalues --- 0.24083 0.24621 0.24748 0.24873 0.24965 Eigenvalues --- 0.25083 0.25164 0.25801 0.26045 0.26947 Eigenvalues --- 0.27476 0.29226 0.29443 0.29648 0.31141 Eigenvalues --- 0.32306 0.33445 0.34427 0.34488 0.34527 Eigenvalues --- 0.34601 0.34705 0.34813 0.35213 0.35329 Eigenvalues --- 0.35414 0.35459 0.35468 0.35493 0.35534 Eigenvalues --- 0.35686 0.35937 0.35971 0.36385 0.36693 Eigenvalues --- 0.39807 0.40185 0.40878 0.41759 0.42329 Eigenvalues --- 0.42878 0.44030 0.45367 0.45743 0.46575 Eigenvalues --- 0.46782 0.46818 0.47402 0.47573 0.47899 Eigenvalues --- 0.48013 0.48366 0.49201 0.50933 0.51717 Eigenvalues --- 0.52213 0.53633 0.54286 0.56083 0.59257 Eigenvalues --- 0.63063 0.67529 1.25883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.18280338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87491868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55938 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.285108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979813 6.699718 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392320 9.343744 -0.040619 4 8 0 1.083738 8.428032 4.481594 5 7 0 1.110682 11.215302 5.090258 6 7 0 2.126698 10.941883 5.936931 7 7 0 2.679309 12.653602 4.564461 8 7 0 -0.489482 7.380065 6.492420 9 7 0 3.766430 4.199189 11.971753 10 6 0 3.039813 11.829187 5.581829 11 6 0 1.457623 12.233497 4.281780 12 6 0 -0.109579 10.439136 5.114531 13 6 0 -0.053059 9.196332 4.183066 14 6 0 -1.352617 8.344861 4.380031 15 6 0 -1.370229 7.119805 3.456188 16 6 0 -1.475517 7.895927 5.810565 17 6 0 -2.183674 7.277717 8.054574 18 6 0 -0.864121 7.030265 7.772279 19 6 0 2.981149 4.681232 11.261765 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110668 6.362361 10.063644 22 6 0 0.819959 5.786401 10.912734 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265799 5.345160 9.011983 25 6 0 1.325334 5.920530 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284081 1.975297 28 6 0 1.303898 9.708455 0.660223 29 6 0 0.340392 10.492294 0.044439 30 6 0 -0.778141 10.860161 0.785750 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886354 6.081055 33 1 0 0.798234 12.634420 3.524718 34 1 0 0.897259 7.979437 5.330464 35 1 0 -2.210777 8.980025 4.144365 36 1 0 -2.733867 7.070139 8.961170 37 1 0 -1.020753 6.775645 10.485741 38 1 0 0.630742 5.739026 11.979689 39 1 0 3.190684 4.948109 8.607401 40 1 0 1.513781 5.969382 7.105204 41 1 0 1.961271 8.671026 2.422525 42 1 0 0.463671 10.805035 -0.986295 43 1 0 -1.564409 11.471546 0.356838 44 1 0 -0.941922 11.087663 4.836913 45 1 0 -0.251068 10.115333 6.147006 46 1 0 -0.490833 6.496992 3.635827 47 1 0 -2.265878 6.520287 3.637774 48 1 0 -1.371854 7.427841 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795970 0.000000 5 N 5.447385 3.883069 5.609922 2.853081 0.000000 6 N 5.940216 5.185097 6.193198 3.086295 1.350519 7 N 7.633314 5.323912 5.678405 4.517539 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349135 12.699269 13.139699 9.010129 10.180069 10 C 7.220189 5.842972 6.181310 4.074875 2.083277 11 C 6.595775 4.016532 5.282752 3.829005 1.345632 12 C 4.088687 3.015226 5.833949 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879155 2.439889 3.848597 15 C 3.715505 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928281 18 C 2.543190 6.359245 8.774848 4.071426 5.348609 19 C 8.188744 11.582809 12.240491 7.975550 9.180425 20 C 3.982807 7.642870 9.471024 4.747996 6.061510 21 C 4.699171 8.734759 10.828191 6.070657 7.055303 22 C 6.073735 9.959972 11.623379 6.957539 7.966097 23 C 6.764584 10.225696 11.202767 6.762265 8.013317 24 C 6.297178 9.316241 9.897185 5.605871 7.153516 25 C 4.981852 7.996979 8.961040 4.468038 6.129962 26 C 5.268146 2.374805 3.627136 2.359972 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595488 4.078087 1.344938 4.036190 4.683282 29 C 7.844374 3.617332 2.353043 4.949958 5.155228 30 C 6.932240 2.343675 3.610296 4.800116 4.714082 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917924 6.820410 4.797003 3.125481 33 H 6.775816 3.409994 5.106984 4.323289 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231764 3.357417 4.113790 36 H 2.448535 7.257894 10.605624 6.040247 6.851780 37 H 4.423350 8.746784 11.359950 6.573359 7.305122 38 H 6.769945 10.822348 12.672211 7.978557 8.813864 39 H 7.122434 9.754824 9.733819 5.794080 7.481605 40 H 4.926479 7.376916 7.951159 3.621219 5.634019 41 H 6.560885 4.513687 2.589484 2.251416 3.783337 42 H 8.877830 4.504662 2.597954 5.994367 6.124658 43 H 7.374780 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316541 6.160255 3.362021 2.072115 45 H 3.497724 3.846415 6.772707 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463406 4.388635 6.572769 3.946068 5.962720 48 H 4.611386 3.467148 4.882056 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196289 11.292781 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978776 0.000000 11 C 2.203508 1.322465 5.677495 11.358537 2.087324 12 C 2.435165 3.603378 3.376510 10.048973 3.474087 13 C 3.297625 4.423122 2.970254 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743767 6.946217 3.172090 10.364849 6.793018 16 C 4.719085 6.438231 1.305107 8.894049 5.992583 17 C 6.040681 8.045472 2.306748 7.760500 7.356300 18 C 5.254927 7.380238 1.378678 6.862403 6.562653 19 C 8.263153 10.416509 6.486573 1.163234 9.130080 20 C 5.645786 7.885272 2.462908 5.393073 6.872467 21 C 6.558018 8.809353 3.732675 4.832399 7.739404 22 C 7.283212 9.534998 4.877866 3.510335 8.358322 23 C 7.209293 9.425718 5.089825 2.592202 8.194205 24 C 6.387379 8.565324 4.252130 3.510752 7.376155 25 C 5.554341 7.757591 2.871242 4.833405 6.675289 26 C 4.022044 4.382244 4.426712 11.344536 4.658225 27 C 4.395708 4.503182 5.181387 11.507769 4.786480 28 C 5.481057 5.080228 6.530860 12.820561 5.633215 29 C 6.173692 5.529230 7.207712 13.914084 6.303717 30 C 5.914341 5.426697 6.690327 13.789428 6.206300 31 C 4.907503 4.872138 5.365872 12.571369 5.432728 32 H 2.101094 2.151207 6.372866 9.687438 1.081956 33 H 3.232378 2.149390 6.170390 12.301045 3.147187 34 H 3.264262 5.060660 1.905896 8.162667 4.412969 35 H 5.086833 6.130627 3.322062 10.947667 6.144325 36 H 6.910971 8.933565 3.350827 7.717501 8.209986 37 H 6.925003 9.127015 4.073596 5.635910 8.128643 38 H 8.113109 10.343770 5.835925 3.493380 9.155670 39 H 6.647466 8.716736 4.891950 3.494457 7.518383 40 H 5.144541 7.245180 2.525588 5.647239 6.243938 41 H 4.187505 4.578687 4.923090 10.697835 4.595479 42 H 7.121477 6.255968 8.280706 14.914973 7.129211 43 H 6.711352 6.091838 7.452587 14.704125 6.973328 44 H 3.263085 3.954707 4.085546 10.978415 4.118128 45 H 2.526081 4.187406 2.767281 9.223271 3.753214 46 H 5.648327 6.986845 2.989974 9.638042 6.684661 47 H 6.643144 7.932917 3.470419 10.546632 7.753330 48 H 6.086303 6.954974 4.179107 11.326749 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214760 4.789602 4.817590 3.915574 4.672449 18 C 6.681893 4.387864 4.269908 3.670713 4.346585 19 C 10.396058 8.971875 8.927515 8.919752 9.263269 20 C 7.401564 5.369091 5.282515 4.933461 5.478185 21 C 8.388070 6.412005 6.528086 6.146235 6.768950 22 C 9.270448 7.492071 7.594618 7.344523 7.885110 23 C 9.277129 7.683347 7.628589 7.543235 7.934189 24 C 8.395067 6.839674 6.597505 6.598949 6.872912 25 C 7.416408 5.641233 5.342344 5.236995 5.562470 26 C 3.319587 2.518513 1.525002 2.538037 2.997854 27 C 3.753813 3.588187 2.534659 3.622758 3.664213 28 C 4.417595 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090298 4.354601 5.125925 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114059 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643813 33 H 1.081054 2.858480 3.602579 4.874222 5.926037 34 H 4.417100 2.666546 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131761 5.747491 5.876879 4.951727 5.671578 37 H 8.626681 6.565158 6.820548 6.312865 7.046644 38 H 10.105428 8.352813 8.556160 8.275197 8.863435 39 H 8.648201 7.296797 6.938588 7.074614 7.214789 40 H 6.871245 5.155267 4.626779 4.613643 4.791273 41 H 4.049900 3.829037 2.726348 3.862650 3.817544 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081147 4.701149 5.099716 5.346151 44 H 2.716418 1.091080 2.189687 2.810761 4.223002 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171188 1.092970 48 H 5.883200 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028464 2.502827 3.717663 1.403255 22 C 5.979250 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206758 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224672 7.967878 12.730213 9.097205 31 C 4.534457 6.863063 6.616155 11.491183 7.769879 32 H 6.779095 7.959113 7.076873 8.932387 7.177177 33 H 5.731349 7.622705 7.225770 11.308414 8.093554 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741356 2.729880 4.583013 2.163436 38 H 6.866340 5.069026 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751450 6.896695 42 H 7.643341 10.059210 9.629358 13.923133 10.616100 43 H 6.521971 8.787880 8.672033 13.626735 9.876212 44 H 3.379334 5.139161 5.008483 9.884916 6.130429 45 H 2.556996 3.927574 3.540478 8.132492 4.485906 46 H 2.766967 4.795890 4.187357 8.573598 5.083721 47 H 2.690368 4.482028 4.395353 9.436030 5.582103 48 H 3.436368 5.706801 5.403095 10.241343 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036096 9.076940 9.030516 7.921752 6.711694 27 C 8.697516 9.604566 9.358081 8.135705 7.051838 28 C 10.080757 10.987752 10.716411 9.471827 8.412624 29 C 10.846394 11.853069 11.707765 10.517463 9.376818 30 C 10.332233 11.439089 11.456815 10.361068 9.131151 31 C 8.978956 10.109840 10.189425 9.146390 7.884610 32 H 7.953410 8.405625 8.137960 7.374152 6.863334 33 H 9.106173 10.073660 10.139021 9.241058 8.182255 34 H 5.102337 5.998093 5.845656 4.729261 3.534882 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932162 4.252795 5.275738 5.289121 4.292070 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246791 9.039209 8.661636 7.387495 6.404960 42 H 11.923438 12.918998 12.744599 11.533580 10.414945 43 H 11.065226 12.224281 12.324732 11.274514 10.011875 44 H 7.094941 8.253678 8.566952 7.790830 6.554466 45 H 5.426284 6.526784 6.825529 6.107149 4.917428 46 H 6.440457 7.428088 7.307355 6.150512 4.919918 47 H 6.779504 7.936373 8.091961 7.127352 5.814953 48 H 7.831839 8.934886 8.934870 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626033 5.614264 6.433264 7.194601 7.204507 33 H 3.176281 3.711890 4.125809 4.112258 3.624210 34 H 3.195795 3.611692 4.996600 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107024 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340587 9.143448 10.514095 11.166333 10.527676 38 H 10.055283 10.628587 12.014150 12.850216 12.390126 39 H 8.143774 8.172665 9.454020 10.591811 10.577436 40 H 5.892795 6.116266 7.454026 8.466875 8.313130 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324178 3.653334 4.731678 5.436123 5.219457 47 H 4.007230 4.726323 5.636801 5.956638 5.402028 48 H 2.666368 3.192231 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469447 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044009 4.993936 0.000000 35 H 2.835623 7.123659 4.774172 3.473888 0.000000 36 H 7.861270 8.764081 8.543534 5.214780 5.207965 37 H 9.150635 8.408838 9.278459 5.630699 6.818248 38 H 11.044623 9.160895 10.911510 7.021586 8.942628 39 H 9.440465 7.427883 9.520340 5.018672 8.083986 40 H 7.126358 6.498525 7.599646 2.751386 5.630531 41 H 3.369672 5.279343 4.275041 3.172778 4.523958 42 H 3.390752 7.975476 4.879325 6.933501 6.066878 43 H 2.136528 7.992447 4.119445 6.556798 4.579392 44 H 2.813768 5.156423 2.672538 3.645168 2.555729 45 H 4.109712 4.603857 3.784605 2.558798 3.023236 46 H 4.246723 7.427924 6.272325 2.645040 3.063049 47 H 4.425812 8.602357 6.839897 3.872952 2.511968 48 H 3.061887 7.887110 5.750238 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312099 0.000000 38 H 4.712102 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764325 4.301390 4.959176 2.472164 0.000000 41 H 8.207377 8.803431 10.084954 7.322859 5.424630 42 H 11.096204 12.249372 13.921533 11.566295 9.484652 43 H 9.735222 11.177734 13.144244 11.542874 9.235232 44 H 6.030013 7.106967 9.060929 8.305970 6.113299 45 H 4.832910 5.529064 7.345055 6.678278 4.606706 46 H 5.806804 6.876030 8.452956 6.377237 4.041463 47 H 5.372140 6.964926 8.865005 7.546059 5.158720 48 H 6.702955 8.111823 9.923882 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997109 4.539375 0.000000 45 H 4.566424 7.202120 6.090175 1.771737 0.000000 46 H 3.494473 6.390174 6.053968 4.766586 4.410884 47 H 4.896050 6.869609 5.980934 4.904255 4.824941 48 H 3.557450 5.127817 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527205595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000021 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2798 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3642 726. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000064 0.000000824 0.000000338 2 9 0.000000282 0.000001152 0.000000687 3 9 -0.000000536 0.000000290 -0.000000155 4 8 -0.000000191 -0.000000007 -0.000000237 5 7 0.000000921 -0.000000025 0.000000210 6 7 0.000000840 -0.000000683 0.000000241 7 7 0.000000911 -0.000000521 0.000000156 8 7 -0.000000305 0.000000114 0.000000001 9 7 -0.000000413 -0.000002097 -0.000001199 10 6 0.000000972 -0.000001005 0.000000274 11 6 0.000000911 -0.000000078 0.000000494 12 6 0.000000553 0.000000103 0.000000371 13 6 0.000000087 0.000000395 0.000000155 14 6 -0.000000200 0.000000671 0.000000223 15 6 -0.000000694 0.000000802 0.000000013 16 6 -0.000000077 0.000000432 0.000000121 17 6 0.000000070 0.000000357 0.000000112 18 6 -0.000000090 -0.000000089 -0.000000053 19 6 -0.000000267 -0.000001803 -0.000000924 20 6 -0.000000195 -0.000000433 -0.000000293 21 6 0.000000008 -0.000000619 -0.000000356 22 6 -0.000000052 -0.000001010 -0.000000529 23 6 -0.000000381 -0.000001267 -0.000000787 24 6 -0.000000512 -0.000001161 -0.000000867 25 6 -0.000000393 -0.000000764 -0.000000520 26 6 0.000000006 0.000000501 0.000000247 27 6 -0.000000264 0.000000322 0.000000002 28 6 -0.000000307 0.000000466 0.000000093 29 6 -0.000000163 0.000000896 0.000000312 30 6 0.000000055 0.000001105 0.000000512 31 6 0.000000129 0.000000926 0.000000479 32 1 0.000001153 -0.000001195 0.000000054 33 1 0.000001023 0.000000151 0.000000668 34 1 -0.000000223 -0.000000163 -0.000000093 35 1 -0.000000050 0.000000995 0.000000435 36 1 0.000000066 0.000000350 0.000000218 37 1 0.000000171 -0.000000388 -0.000000094 38 1 0.000000084 -0.000001150 -0.000000493 39 1 -0.000000645 -0.000001396 -0.000000970 40 1 -0.000000558 -0.000000644 -0.000000580 41 1 -0.000000380 0.000000010 -0.000000206 42 1 -0.000000210 0.000001011 0.000000360 43 1 0.000000173 0.000001408 0.000000749 44 1 0.000000693 0.000000478 0.000000578 45 1 0.000000575 0.000000087 0.000000368 46 1 -0.000000882 0.000000557 -0.000000223 47 1 -0.000000874 0.000001073 0.000000034 48 1 -0.000000762 0.000001020 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000041 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= 6.50D-11 DEPred=-1.29D-11 R=-5.06D+00 Trust test=-5.06D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00267 0.00303 0.00403 0.00489 Eigenvalues --- 0.00802 0.00946 0.01204 0.01406 0.01624 Eigenvalues --- 0.01797 0.01918 0.02039 0.02069 0.02082 Eigenvalues --- 0.02128 0.02140 0.02170 0.02176 0.02185 Eigenvalues --- 0.02189 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02237 0.02253 0.02264 0.02299 0.02399 Eigenvalues --- 0.02485 0.02507 0.03122 0.04622 0.04639 Eigenvalues --- 0.04917 0.05110 0.05435 0.05541 0.05582 Eigenvalues --- 0.05734 0.06001 0.06608 0.06721 0.07101 Eigenvalues --- 0.07422 0.08526 0.08572 0.09832 0.12599 Eigenvalues --- 0.14949 0.15547 0.15807 0.15879 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16020 0.16104 0.16163 0.16857 0.18443 Eigenvalues --- 0.18887 0.19316 0.20717 0.22021 0.22148 Eigenvalues --- 0.22451 0.22936 0.23144 0.23372 0.23871 Eigenvalues --- 0.24078 0.24629 0.24750 0.24872 0.24964 Eigenvalues --- 0.25085 0.25156 0.25798 0.26051 0.26942 Eigenvalues --- 0.27476 0.29211 0.29444 0.29653 0.31137 Eigenvalues --- 0.32312 0.33439 0.34441 0.34492 0.34528 Eigenvalues --- 0.34616 0.34704 0.34815 0.35227 0.35330 Eigenvalues --- 0.35414 0.35459 0.35468 0.35493 0.35536 Eigenvalues --- 0.35688 0.35926 0.35969 0.36386 0.36699 Eigenvalues --- 0.39812 0.40200 0.40920 0.41762 0.42331 Eigenvalues --- 0.42888 0.44060 0.45368 0.45753 0.46567 Eigenvalues --- 0.46809 0.46824 0.47412 0.47569 0.47904 Eigenvalues --- 0.48018 0.48343 0.49240 0.50923 0.51713 Eigenvalues --- 0.52247 0.53639 0.54278 0.56073 0.59281 Eigenvalues --- 0.63058 0.67561 1.25908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.77672628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83774493D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 -0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 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2.09536 A59 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 -0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 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0.00000 3.13952 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.099648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979819 6.699718 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392332 9.343756 -0.040612 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126702 10.941887 5.936915 7 7 0 2.679279 12.653631 4.564463 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199170 11.971753 10 6 0 3.039803 11.829206 5.581816 11 6 0 1.457594 12.233518 4.281790 12 6 0 -0.109581 10.439130 5.114534 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370219 7.119797 3.456186 16 6 0 -1.475514 7.895921 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110650 6.362397 10.063648 22 6 0 0.819975 5.786434 10.912739 23 6 0 2.016238 5.273099 10.389650 24 6 0 2.265777 5.345111 9.011978 25 6 0 1.325316 5.920486 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303907 9.708463 0.660227 29 6 0 0.340400 10.492299 0.044442 30 6 0 -0.778137 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886377 6.081031 33 1 0 0.798192 12.634445 3.524741 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020719 6.775716 10.485748 38 1 0 0.630772 5.739089 11.979697 39 1 0 3.190646 4.948027 8.607392 40 1 0 1.513748 5.969309 7.105195 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463680 10.805042 -0.986291 43 1 0 -1.564406 11.471544 0.356838 44 1 0 -0.941930 11.087652 4.836919 45 1 0 -0.251064 10.115325 6.147009 46 1 0 -0.490822 6.496987 3.635828 47 1 0 -2.265867 6.520278 3.637770 48 1 0 -1.371842 7.427833 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447374 3.883063 5.609917 2.853087 0.000000 6 N 5.940216 5.185091 6.193174 3.086292 1.350519 7 N 7.633301 5.323899 5.678409 4.517556 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385851 9 N 9.349134 12.699271 13.139704 9.010133 10.180086 10 C 7.220185 5.842961 6.181292 4.074881 2.083277 11 C 6.595758 4.016521 5.282766 3.829024 1.345632 12 C 4.088674 3.015228 5.833948 2.422634 1.446395 13 C 4.036796 2.886147 4.882737 1.404176 2.500707 14 C 2.848788 3.008618 5.879156 2.439889 3.848598 15 C 3.715513 3.808438 5.597355 2.963926 5.059468 16 C 1.737146 4.234041 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525772 4.976481 5.928274 18 C 2.543190 6.359243 8.774849 4.071425 5.348609 19 C 8.188743 11.582811 12.240494 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828181 6.070646 7.055281 22 C 6.073735 9.959962 11.623371 6.957530 7.966082 23 C 6.764583 10.225697 11.202770 6.762267 8.013329 24 C 6.297176 9.316252 9.897200 5.605887 7.153556 25 C 4.981850 7.996991 8.961055 4.468056 6.130001 26 C 5.268143 2.374805 3.627136 2.359971 3.017733 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008385 6.917913 6.820382 4.797006 3.125481 33 H 6.775792 3.409981 5.107020 4.323312 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251788 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851770 37 H 4.423352 8.746759 11.359930 6.573337 7.305075 38 H 6.769947 10.822332 12.672197 7.978542 8.813834 39 H 7.122432 9.754844 9.733844 5.794107 7.481666 40 H 4.926476 7.376939 7.951186 3.621255 5.634087 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124651 43 H 7.374775 2.555546 4.510125 5.769686 5.443065 44 H 4.150115 2.316544 6.160259 3.362021 2.072114 45 H 3.497714 3.846421 6.772704 2.720712 2.044753 46 H 4.208350 4.651580 5.471096 2.631255 5.190636 47 H 3.463418 4.388636 6.572773 3.946067 5.962721 48 H 4.611393 3.467152 4.882060 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447374 0.000000 9 N 9.196314 11.292818 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978813 0.000000 11 C 2.203509 1.322465 5.677504 11.358563 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423128 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364844 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992590 17 C 6.040684 8.045465 2.306748 7.760498 7.356302 18 C 5.254936 7.380243 1.378678 6.862403 6.562664 19 C 8.263177 10.416543 6.486573 1.163234 9.130115 20 C 5.645800 7.885286 2.462908 5.393072 6.872485 21 C 6.558003 8.809334 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877863 3.510335 8.358317 23 C 7.209314 9.425746 5.089825 2.592202 8.194235 24 C 6.387430 8.565386 4.252133 3.510752 7.376219 25 C 5.554391 7.757649 2.871246 4.833405 6.675350 26 C 4.022031 4.382244 4.426713 11.344539 4.658216 27 C 4.395689 4.503188 5.181388 11.507773 4.786467 28 C 5.481036 5.080229 6.530861 12.820565 5.633198 29 C 6.173673 5.529222 7.207713 13.914087 6.303698 30 C 5.914325 5.426685 6.690327 13.789432 6.206282 31 C 4.907491 4.872129 5.365872 12.571371 5.432715 32 H 2.101094 2.151207 6.372884 9.687485 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264267 5.060678 1.905897 8.162670 4.412982 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933554 3.350827 7.717497 8.209985 37 H 6.924964 9.126965 4.073590 5.635911 8.128601 38 H 8.113085 10.343741 5.835922 3.493380 9.155646 39 H 6.647540 8.716829 4.891954 3.494457 7.518476 40 H 5.144621 7.245270 2.525594 5.647240 6.244030 41 H 4.187486 4.578699 4.923092 10.697839 4.595471 42 H 7.121456 6.255959 8.280707 14.914977 7.129189 43 H 6.711338 6.091822 7.452588 14.704128 6.973310 44 H 3.263087 3.954703 4.085541 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986857 2.989970 9.638035 6.684665 47 H 6.643144 7.932922 3.470416 10.546626 7.753333 48 H 6.086296 6.954978 4.179104 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214748 4.789590 4.817586 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396080 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369087 5.282514 4.933461 5.478184 21 C 8.388047 6.411980 6.528073 6.146230 6.768953 22 C 9.270433 7.492052 7.594607 7.344519 7.885112 23 C 9.277147 7.683348 7.628590 7.543234 7.934185 24 C 8.395116 6.839695 6.597519 6.598951 6.872903 25 C 7.416455 5.641255 5.342359 5.236999 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770057 4.655053 29 C 4.715409 5.090299 4.354601 5.125926 5.093130 30 C 4.371142 4.400295 3.851730 4.424434 4.633800 31 C 3.675126 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602591 4.874225 5.926048 34 H 4.417117 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626629 6.565114 6.820523 6.312857 7.046651 38 H 10.105395 8.352783 8.556143 8.275192 8.863440 39 H 8.648276 7.296833 6.938611 7.074619 7.214776 40 H 6.871322 5.155310 4.626809 4.613650 4.791257 41 H 4.049919 3.829036 2.726348 3.862652 3.817547 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179261 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514987 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875524 8.224668 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779104 7.959120 7.076889 8.932431 7.177201 33 H 5.731346 7.622686 7.225765 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130347 6.268557 9.751453 6.896696 42 H 7.643342 10.059209 9.629357 13.923136 10.616101 43 H 6.521970 8.787876 8.672031 13.626737 9.876211 44 H 3.379325 5.139141 5.008470 9.884915 6.130420 45 H 2.556995 3.927562 3.540470 8.132491 4.485900 46 H 2.766967 4.795896 4.187357 8.573592 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706806 5.403095 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030518 7.921765 6.711708 27 C 8.697505 9.604558 9.358083 8.135720 7.051853 28 C 10.080747 10.987743 10.716414 9.471841 8.412638 29 C 10.846383 11.853060 11.707767 10.517477 9.376831 30 C 10.332221 11.439080 11.456817 10.361080 9.131164 31 C 8.978943 10.109830 10.189426 9.146402 7.884623 32 H 7.953402 8.405626 8.137999 7.374225 6.863402 33 H 9.106146 10.073641 10.139034 9.241102 8.182296 34 H 5.102327 5.998085 5.845658 4.729274 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246781 9.039201 8.661639 7.387510 6.404976 42 H 11.923427 12.918989 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324733 11.274526 10.011887 44 H 7.094911 8.253654 8.566948 7.790845 6.554481 45 H 5.426255 6.526760 6.825526 6.107166 4.917448 46 H 6.440460 7.428089 7.307350 6.150500 4.919906 47 H 6.779514 7.936380 8.091957 7.127337 5.814937 48 H 7.831840 8.934886 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626020 5.614246 6.433240 7.194576 7.204485 33 H 3.176299 3.711921 4.125840 4.112280 3.624218 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060119 4.107024 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340564 9.143427 10.514074 11.166311 10.527653 38 H 10.055266 10.628571 12.014135 12.850200 12.390110 39 H 8.143798 8.172691 9.454045 10.591835 10.577458 40 H 5.892823 6.116295 7.454053 8.466900 8.313154 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746290 3.997791 4.938694 4.996664 4.060854 45 H 3.463082 4.490850 5.717363 6.142741 5.438352 46 H 3.324181 3.653340 4.731683 5.436129 5.219461 47 H 4.007232 4.726326 5.636805 5.956642 5.402031 48 H 2.666371 3.192233 3.926184 4.231807 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469432 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044021 4.993954 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861266 8.764087 8.543510 5.214778 5.207965 37 H 9.150611 8.408801 9.278403 5.630680 6.818239 38 H 11.044607 9.160876 10.911473 7.021572 8.942623 39 H 9.440487 7.427989 9.520409 5.018695 8.083992 40 H 7.126383 6.498624 7.599717 2.751422 5.630538 41 H 3.369672 5.279328 4.275076 3.172778 4.523959 42 H 3.390752 7.975447 4.879346 6.933501 6.066877 43 H 2.136528 7.992425 4.119444 6.556798 4.579391 44 H 2.813772 5.156423 2.672528 3.645166 2.555725 45 H 4.109715 4.603861 3.784600 2.558795 3.023242 46 H 4.246726 7.427926 6.272343 2.645036 3.063049 47 H 4.425814 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803411 10.084940 7.322885 5.424662 42 H 11.096203 12.249350 13.921518 11.566318 9.484677 43 H 9.735218 11.177711 13.144227 11.542895 9.235255 44 H 6.029992 7.106917 9.060894 8.306000 6.113334 45 H 4.832896 5.529015 7.345021 6.678309 4.606748 46 H 5.806810 6.876037 8.452961 6.377220 4.041442 47 H 5.372151 6.964945 8.865017 7.546036 5.158691 48 H 6.702961 8.111827 9.923884 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539380 0.000000 45 H 4.566420 7.202120 6.090179 1.771737 0.000000 46 H 3.494478 6.390180 6.053972 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904250 4.824943 48 H 3.557452 5.127822 4.538186 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524670295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000019 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3173 1764. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1406 611. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000000754 0.000000447 2 9 0.000000379 0.000001116 0.000000694 3 9 -0.000000483 0.000000258 -0.000000178 4 8 -0.000000116 -0.000000120 -0.000000127 5 7 0.000000679 -0.000000297 0.000000471 6 7 0.000000709 -0.000000501 0.000000040 7 7 0.000001368 -0.000000533 0.000000391 8 7 -0.000000171 0.000000063 -0.000000117 9 7 -0.000000470 -0.000002064 -0.000001252 10 6 0.000000995 -0.000000810 0.000000139 11 6 0.000000896 -0.000000291 0.000000494 12 6 0.000000611 0.000000237 0.000000339 13 6 -0.000000004 0.000000382 0.000000173 14 6 -0.000000221 0.000000613 0.000000170 15 6 -0.000000713 0.000000900 0.000000019 16 6 -0.000000136 0.000000527 0.000000209 17 6 -0.000000057 0.000000353 0.000000133 18 6 -0.000000127 0.000000022 -0.000000078 19 6 -0.000000083 -0.000001889 -0.000000761 20 6 -0.000000177 -0.000000475 -0.000000350 21 6 -0.000000036 -0.000000603 -0.000000329 22 6 -0.000000228 -0.000000994 -0.000000461 23 6 -0.000000353 -0.000001286 -0.000000830 24 6 -0.000000429 -0.000001131 -0.000000935 25 6 -0.000000480 -0.000000691 -0.000000589 26 6 -0.000000063 0.000000521 0.000000200 27 6 -0.000000243 0.000000291 0.000000015 28 6 -0.000000368 0.000000523 0.000000057 29 6 -0.000000132 0.000000870 0.000000304 30 6 0.000000045 0.000001091 0.000000589 31 6 0.000000040 0.000000942 0.000000486 32 1 0.000001084 -0.000001204 0.000000022 33 1 0.000000943 0.000000222 0.000000547 34 1 -0.000000173 -0.000000171 -0.000000127 35 1 -0.000000045 0.000001003 0.000000424 36 1 0.000000032 0.000000349 0.000000168 37 1 0.000000181 -0.000000454 -0.000000088 38 1 0.000000068 -0.000001187 -0.000000467 39 1 -0.000000598 -0.000001370 -0.000000975 40 1 -0.000000514 -0.000000611 -0.000000563 41 1 -0.000000390 0.000000003 -0.000000198 42 1 -0.000000213 0.000001015 0.000000352 43 1 0.000000179 0.000001410 0.000000742 44 1 0.000000678 0.000000501 0.000000615 45 1 0.000000569 0.000000064 0.000000314 46 1 -0.000000855 0.000000549 -0.000000209 47 1 -0.000000855 0.000001084 0.000000033 48 1 -0.000000757 0.000001011 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000052 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 DE= -3.18D-12 DEPred=-1.10D-11 R= 2.89D-01 Trust test= 2.89D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00255 0.00307 0.00402 0.00519 Eigenvalues --- 0.00797 0.00940 0.01184 0.01415 0.01623 Eigenvalues --- 0.01798 0.01918 0.02037 0.02069 0.02081 Eigenvalues --- 0.02129 0.02139 0.02170 0.02176 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02223 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02299 0.02397 Eigenvalues --- 0.02485 0.02507 0.03116 0.04624 0.04634 Eigenvalues --- 0.04881 0.05105 0.05443 0.05541 0.05579 Eigenvalues --- 0.05752 0.05974 0.06581 0.06723 0.07110 Eigenvalues --- 0.07422 0.08528 0.08574 0.09816 0.12605 Eigenvalues --- 0.14964 0.15540 0.15803 0.15875 0.15955 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16020 0.16103 0.16169 0.16868 0.18352 Eigenvalues --- 0.18872 0.19320 0.20693 0.22010 0.22086 Eigenvalues --- 0.22375 0.22934 0.23123 0.23383 0.23878 Eigenvalues --- 0.24073 0.24623 0.24749 0.24871 0.24963 Eigenvalues --- 0.25084 0.25162 0.25803 0.26050 0.26944 Eigenvalues --- 0.27472 0.29236 0.29445 0.29647 0.31148 Eigenvalues --- 0.32317 0.33446 0.34425 0.34487 0.34525 Eigenvalues --- 0.34593 0.34703 0.34814 0.35234 0.35329 Eigenvalues --- 0.35414 0.35458 0.35469 0.35493 0.35539 Eigenvalues --- 0.35687 0.35940 0.35971 0.36377 0.36706 Eigenvalues --- 0.39804 0.40198 0.40992 0.41776 0.42325 Eigenvalues --- 0.42879 0.44030 0.45370 0.45649 0.46561 Eigenvalues --- 0.46787 0.46819 0.47418 0.47571 0.47912 Eigenvalues --- 0.48016 0.48364 0.49201 0.50863 0.51681 Eigenvalues --- 0.52193 0.53632 0.54264 0.56082 0.59263 Eigenvalues --- 0.63100 0.67527 1.25914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.18914520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87299709D-03 Skip linear search -- no minimum in search direction. 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 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00001 -0.00001 3.11671 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 -0.00000 -0.00000 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D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.224372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699718 2 9 0 -1.992311 10.817553 2.789944 3 9 0 2.392315 9.343737 -0.040622 4 8 0 1.083737 8.428033 4.481594 5 7 0 1.110686 11.215301 5.090258 6 7 0 2.126697 10.941883 5.936936 7 7 0 2.679320 12.653592 4.564459 8 7 0 -0.489482 7.380069 6.492422 9 7 0 3.766433 4.199193 11.971754 10 6 0 3.039817 11.829181 5.581834 11 6 0 1.457634 12.233489 4.281775 12 6 0 -0.109578 10.439139 5.114530 13 6 0 -0.053060 9.196334 4.183066 14 6 0 -1.352618 8.344864 4.380032 15 6 0 -1.370233 7.119808 3.456190 16 6 0 -1.475517 7.895930 5.810567 17 6 0 -2.183675 7.277715 8.054574 18 6 0 -0.864122 7.030265 7.772279 19 6 0 2.981152 4.681236 11.261766 20 6 0 0.123519 6.433294 8.681888 21 6 0 -0.110676 6.362344 10.063642 22 6 0 0.819952 5.786386 10.912732 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265809 5.345180 9.011986 25 6 0 1.325343 5.920548 8.171777 26 6 0 0.072411 9.645731 2.731194 27 6 0 1.188932 9.284079 1.975295 28 6 0 1.303894 9.708451 0.660221 29 6 0 0.340388 10.492291 0.044437 30 6 0 -0.778143 10.860161 0.785749 31 6 0 -0.891004 10.436041 2.100111 32 1 0 3.998008 11.886348 6.081064 33 1 0 0.798250 12.634411 3.524707 34 1 0 0.897258 7.979439 5.330464 35 1 0 -2.210779 8.980029 4.144367 36 1 0 -2.733869 7.070134 8.961169 37 1 0 -1.020769 6.775614 10.485738 38 1 0 0.630727 5.738997 11.979685 39 1 0 3.190700 4.948143 8.607405 40 1 0 1.513796 5.969414 7.105208 41 1 0 1.961267 8.671023 2.422523 42 1 0 0.463667 10.805031 -0.986297 43 1 0 -1.564411 11.471547 0.356837 44 1 0 -0.941919 11.087668 4.836911 45 1 0 -0.251068 10.115337 6.147005 46 1 0 -0.490838 6.496995 3.635828 47 1 0 -2.265882 6.520291 3.637777 48 1 0 -1.371859 7.427844 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928104 0.000000 3 F 8.717720 5.423023 0.000000 4 O 4.638674 4.246593 4.795970 0.000000 5 N 5.447389 3.883071 5.609924 2.853079 0.000000 6 N 5.940217 5.185099 6.193208 3.086297 1.350518 7 N 7.633318 5.323916 5.678405 4.517532 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385841 9 N 9.349136 12.699270 13.139699 9.010130 10.180066 10 C 7.220190 5.842975 6.181319 4.074873 2.083277 11 C 6.595782 4.016536 5.282747 3.828998 1.345632 12 C 4.088692 3.015226 5.833949 2.422633 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879154 2.439889 3.848597 15 C 3.715502 3.808436 5.597349 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346921 9.525771 4.976484 5.928285 18 C 2.543190 6.359247 8.774847 4.071427 5.348609 19 C 8.188745 11.582810 12.240491 7.975550 9.180423 20 C 3.982807 7.642871 9.471024 4.747997 6.061510 21 C 4.699171 8.734765 10.828195 6.070663 7.055315 22 C 6.073734 9.959978 11.623383 6.957544 7.966107 23 C 6.764584 10.225697 11.202767 6.762265 8.013315 24 C 6.297179 9.316237 9.897180 5.605866 7.153502 25 C 4.981852 7.996975 8.961034 4.468031 6.129946 26 C 5.268147 2.374805 3.627136 2.359971 3.017738 27 C 6.424998 3.624294 2.348533 2.650550 3.665888 28 C 7.595488 4.078087 1.344938 4.036190 4.683284 29 C 7.844375 3.617332 2.353043 4.949958 5.155231 30 C 6.932241 2.343675 3.610296 4.800116 4.714084 31 C 5.611861 1.354363 4.068912 3.688246 3.681710 32 H 8.008384 6.917928 6.820422 4.797002 3.125481 33 H 6.775825 3.409998 5.106971 4.323280 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251776 35 H 2.846025 2.293182 6.231764 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040248 6.851785 37 H 4.423349 8.746795 11.359958 6.573369 7.305144 38 H 6.769945 10.822357 12.672218 7.978565 8.813880 39 H 7.122435 9.754816 9.733809 5.794070 7.481581 40 H 4.926481 7.376907 7.951147 3.621203 5.633991 41 H 6.560884 4.513687 2.589484 2.251416 3.783338 42 H 8.877831 4.504662 2.597954 5.994367 6.124661 43 H 7.374782 2.555546 4.510125 5.769686 5.443076 44 H 4.150145 2.316540 6.160254 3.362021 2.072115 45 H 3.497728 3.846414 6.772708 2.720715 2.044752 46 H 4.208340 4.651577 5.471087 2.631257 5.190632 47 H 3.463401 4.388635 6.572767 3.946068 5.962720 48 H 4.611383 3.467148 4.882054 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454153 6.447355 0.000000 9 N 9.196283 11.292771 7.632422 0.000000 10 C 1.321811 1.358183 5.751497 9.978766 0.000000 11 C 2.203508 1.322465 5.677492 11.358531 2.087324 12 C 2.435165 3.603378 3.376510 10.048974 3.474087 13 C 3.297627 4.423120 2.970254 10.011174 4.295850 14 C 4.612385 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946215 3.172091 10.364852 6.793018 16 C 4.719083 6.438230 1.305107 8.894050 5.992581 17 C 6.040681 8.045475 2.306748 7.760501 7.356300 18 C 5.254924 7.380236 1.378678 6.862404 6.562650 19 C 8.263148 10.416500 6.486574 1.163234 9.130071 20 C 5.645783 7.885268 2.462908 5.393073 6.872462 21 C 6.558027 8.809364 3.732676 4.832399 7.739413 22 C 7.283219 9.535006 4.877867 3.510336 8.358329 23 C 7.209288 9.425710 5.089825 2.592202 8.194196 24 C 6.387360 8.565301 4.252129 3.510752 7.376131 25 C 5.554321 7.757569 2.871241 4.833405 6.675266 26 C 4.022049 4.382244 4.426712 11.344536 4.658229 27 C 4.395716 4.503181 5.181386 11.507770 4.786485 28 C 5.481066 5.080229 6.530860 12.820562 5.633223 29 C 6.173700 5.529233 7.207712 13.914084 6.303725 30 C 5.914347 5.426702 6.690327 13.789429 6.206307 31 C 4.907507 4.872141 5.365872 12.571369 5.432733 32 H 2.101094 2.151207 6.372860 9.687425 1.081956 33 H 3.232378 2.149390 6.170388 12.301041 3.147187 34 H 3.264261 5.060653 1.905896 8.162668 4.412965 35 H 5.086832 6.130628 3.322062 10.947667 6.144325 36 H 6.910971 8.933570 3.350827 7.717503 8.209987 37 H 6.925023 9.127039 4.073599 5.635910 8.128664 38 H 8.113123 10.343787 5.835927 3.493380 9.155685 39 H 6.647438 8.716700 4.891948 3.494458 7.518347 40 H 5.144508 7.245143 2.525585 5.647240 6.243900 41 H 4.187513 4.578683 4.923089 10.697836 4.595484 42 H 7.121485 6.255972 8.280706 14.914974 7.129220 43 H 6.711358 6.091844 7.452588 14.704126 6.973335 44 H 3.263083 3.954709 4.085549 10.978417 4.118128 45 H 2.526079 4.187406 2.767281 9.223273 3.753213 46 H 5.648329 6.986841 2.989975 9.638045 6.684660 47 H 6.643144 7.932915 3.470419 10.546634 7.753329 48 H 6.086305 6.954972 4.179108 11.326752 6.993504 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393561 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901539 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214765 4.789607 4.817592 3.915573 4.672447 18 C 6.681894 4.387867 4.269909 3.670713 4.346584 19 C 10.396053 8.971876 8.927516 8.919753 9.263271 20 C 7.401562 5.369094 5.282516 4.933462 5.478186 21 C 8.388082 6.412017 6.528093 6.146237 6.768948 22 C 9.270457 7.492081 7.594623 7.344524 7.885109 23 C 9.277125 7.683348 7.628590 7.543235 7.934191 24 C 8.395049 6.839667 6.597500 6.598948 6.872916 25 C 7.416390 5.641224 5.342338 5.236994 5.562473 26 C 3.319584 2.518513 1.525002 2.538037 2.997854 27 C 3.753808 3.588188 2.534659 3.622757 3.664211 28 C 4.417591 4.729977 3.809727 4.770055 4.655048 29 C 4.715405 5.090299 4.354601 5.125925 5.093125 30 C 4.371147 4.400294 3.851730 4.424434 4.633796 31 C 3.675130 3.114059 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638134 7.643813 33 H 1.081054 2.858480 3.602574 4.874221 5.926032 34 H 4.417093 2.666546 1.923658 2.469575 3.064863 35 H 4.905215 2.735920 2.168879 1.093349 2.154189 36 H 8.131768 5.747497 5.876881 4.951727 5.671575 37 H 8.626705 6.565178 6.820559 6.312869 7.046641 38 H 10.105445 8.352828 8.556168 8.275199 8.863433 39 H 8.648171 7.296783 6.938579 7.074612 7.214794 40 H 6.871214 5.155248 4.626767 4.613641 4.791280 41 H 4.049893 3.829038 2.726348 3.862649 3.817542 42 H 5.548067 6.138614 5.438495 6.176472 6.056381 43 H 5.011831 5.081147 4.701149 5.099716 5.346151 44 H 2.716420 1.091080 2.189687 2.810762 4.223003 45 H 3.299290 1.091271 2.177345 2.733163 4.179259 46 H 6.092714 4.227578 2.788826 2.170513 1.092475 47 H 6.849813 4.710394 3.514986 2.171188 1.092970 48 H 5.883198 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740267 6.610841 5.699174 0.000000 20 C 3.597320 2.535688 1.469421 4.229839 0.000000 21 C 4.722640 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162002 3.764153 2.486931 3.718283 1.402677 26 C 3.865284 6.247863 5.755892 10.289686 6.762627 27 C 4.871916 7.235856 6.549789 10.518401 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992591 8.553128 12.906218 9.546101 30 C 5.875524 8.224673 7.967879 12.730214 9.097206 31 C 4.534458 6.863064 6.616156 11.491184 7.769880 32 H 6.779092 7.959111 7.076868 8.932375 7.177169 33 H 5.731350 7.622713 7.225773 11.308410 8.093555 34 H 2.422300 4.171971 3.156874 7.099373 3.771112 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491658 1.080610 2.216078 6.607651 2.940787 37 H 4.828989 2.741353 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634032 2.675963 3.408639 40 H 3.784648 4.035373 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751450 6.896695 42 H 7.643341 10.059211 9.629358 13.923133 10.616101 43 H 6.521971 8.787882 8.672034 13.626736 9.876213 44 H 3.379338 5.139169 5.008488 9.884919 6.130433 45 H 2.556997 3.927580 3.540482 8.132495 4.485910 46 H 2.766967 4.795888 4.187356 8.573600 5.083721 47 H 2.690367 4.482024 4.395351 9.436032 5.582102 48 H 3.436368 5.706799 5.403094 10.241345 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036102 9.076945 9.030517 7.921747 6.711688 27 C 8.697521 9.604571 9.358081 8.135700 7.051832 28 C 10.080763 10.987756 10.716412 9.471821 8.412618 29 C 10.846400 11.853074 11.707765 10.517458 9.376813 30 C 10.332239 11.439095 11.456816 10.361063 9.131146 31 C 8.978962 10.109845 10.189426 9.146385 7.884605 32 H 7.953417 8.405630 8.137949 7.374124 6.863308 33 H 9.106187 10.073670 10.139018 9.241041 8.182239 34 H 5.102343 5.998098 5.845657 4.729256 3.534876 35 H 6.804448 8.074370 8.403125 7.546236 6.171273 36 H 2.932159 4.252794 5.275740 5.289124 4.292073 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246796 9.039213 8.661636 7.387489 6.404953 42 H 11.923443 12.919003 12.744599 11.533575 10.414940 43 H 11.065232 12.224286 12.324732 11.274509 10.011870 44 H 7.094954 8.253689 8.566955 7.790824 6.554459 45 H 5.426298 6.526795 6.825532 6.107142 4.917420 46 H 6.440454 7.428087 7.307357 6.150516 4.919922 47 H 6.779499 7.936370 8.091962 7.127358 5.814959 48 H 7.831838 8.934885 8.934872 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626038 5.614272 6.433275 7.194612 7.204515 33 H 3.176274 3.711878 4.125797 4.112250 3.624206 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340598 9.143458 10.514104 11.166343 10.527686 38 H 10.055291 10.628594 12.014158 12.850223 12.390135 39 H 8.143765 8.172656 9.454010 10.591802 10.577428 40 H 5.892784 6.116253 7.454014 8.466865 8.313120 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996658 4.060848 45 H 3.463082 4.490853 5.717365 6.142740 5.438349 46 H 3.324177 3.653332 4.731675 5.436121 5.219455 47 H 4.007229 4.726322 5.636799 5.956637 5.402027 48 H 2.666368 3.192229 3.926179 4.231801 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469453 0.000000 33 H 3.117032 4.163293 0.000000 34 H 4.434857 5.044005 4.993928 0.000000 35 H 2.835623 7.123659 4.774174 3.473888 0.000000 36 H 7.861272 8.764080 8.543544 5.214781 5.207965 37 H 9.150646 8.408858 9.278485 5.630709 6.818252 38 H 11.044631 9.160909 10.911528 7.021593 8.942631 39 H 9.440457 7.427842 9.520313 5.018663 8.083983 40 H 7.126348 6.498484 7.599617 2.751371 5.630528 41 H 3.369672 5.279351 4.275028 3.172778 4.523958 42 H 3.390752 7.975488 4.879317 6.933501 6.066878 43 H 2.136528 7.992455 4.119444 6.556798 4.579393 44 H 2.813767 5.156423 2.672542 3.645168 2.555731 45 H 4.109711 4.603855 3.784607 2.558799 3.023234 46 H 4.246722 7.427924 6.272318 2.645041 3.063049 47 H 4.425811 8.602357 6.839894 3.872952 2.511968 48 H 3.061886 7.887113 5.750233 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312091 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303056 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959176 2.472164 0.000000 41 H 8.207377 8.803440 10.084962 7.322848 5.424616 42 H 11.096205 12.249382 13.921541 11.566286 9.484642 43 H 9.735224 11.177745 13.144252 11.542866 9.235223 44 H 6.030022 7.106988 9.060945 8.305958 6.113284 45 H 4.832915 5.529086 7.345071 6.678265 4.606688 46 H 5.806801 6.876026 8.452953 6.377244 4.041473 47 H 5.372135 6.964917 8.864998 7.546068 5.158732 48 H 6.702953 8.111821 9.923880 8.087081 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997108 4.539374 0.000000 45 H 4.566425 7.202120 6.090174 1.771737 0.000000 46 H 3.494471 6.390172 6.053967 4.766587 4.410884 47 H 4.896048 6.869607 5.980933 4.904256 4.824941 48 H 3.557449 5.127815 4.538181 4.413581 4.739239 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527115621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000030 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2762 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2818 2697. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000047 0.000000803 0.000000352 2 9 0.000000273 0.000001149 0.000000691 3 9 -0.000000538 0.000000299 -0.000000160 4 8 -0.000000138 -0.000000018 -0.000000356 5 7 0.000000775 -0.000000038 0.000000114 6 7 0.000001008 -0.000000701 0.000000398 7 7 0.000000862 -0.000000639 0.000000202 8 7 -0.000000357 0.000000149 -0.000000109 9 7 -0.000000424 -0.000002091 -0.000001209 10 6 0.000000961 -0.000000934 0.000000178 11 6 0.000001040 0.000000072 0.000000527 12 6 0.000000504 -0.000000008 0.000000338 13 6 0.000000096 0.000000450 0.000000145 14 6 -0.000000211 0.000000633 0.000000255 15 6 -0.000000681 0.000000802 0.000000030 16 6 -0.000000018 0.000000447 0.000000058 17 6 0.000000010 0.000000393 0.000000082 18 6 -0.000000106 -0.000000131 0.000000097 19 6 -0.000000379 -0.000001731 -0.000001028 20 6 -0.000000169 -0.000000440 -0.000000257 21 6 0.000000010 -0.000000624 -0.000000392 22 6 0.000000111 -0.000001078 -0.000000587 23 6 -0.000000394 -0.000001271 -0.000000741 24 6 -0.000000538 -0.000001171 -0.000000745 25 6 -0.000000372 -0.000000772 -0.000000487 26 6 0.000000006 0.000000497 0.000000261 27 6 -0.000000230 0.000000318 -0.000000033 28 6 -0.000000341 0.000000465 0.000000131 29 6 -0.000000144 0.000000900 0.000000310 30 6 0.000000082 0.000001096 0.000000481 31 6 0.000000095 0.000000948 0.000000485 32 1 0.000001106 -0.000001204 0.000000033 33 1 0.000001001 0.000000145 0.000000670 34 1 -0.000000258 -0.000000192 0.000000013 35 1 -0.000000044 0.000001014 0.000000431 36 1 0.000000092 0.000000341 0.000000226 37 1 0.000000169 -0.000000368 -0.000000089 38 1 0.000000091 -0.000001138 -0.000000506 39 1 -0.000000664 -0.000001401 -0.000000963 40 1 -0.000000569 -0.000000653 -0.000000607 41 1 -0.000000378 0.000000014 -0.000000204 42 1 -0.000000209 0.000001007 0.000000369 43 1 0.000000167 0.000001407 0.000000754 44 1 0.000000694 0.000000497 0.000000549 45 1 0.000000578 0.000000098 0.000000416 46 1 -0.000000884 0.000000562 -0.000000226 47 1 -0.000000877 0.000001070 0.000000032 48 1 -0.000000762 0.000001029 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000059 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= 2.46D-11 DEPred=-2.22D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00183 0.00268 0.00303 0.00404 0.00487 Eigenvalues --- 0.00803 0.00946 0.01204 0.01408 0.01625 Eigenvalues --- 0.01798 0.01919 0.02039 0.02069 0.02082 Eigenvalues --- 0.02128 0.02141 0.02170 0.02175 0.02185 Eigenvalues --- 0.02190 0.02202 0.02209 0.02224 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02299 0.02400 Eigenvalues --- 0.02485 0.02508 0.03122 0.04622 0.04642 Eigenvalues --- 0.04920 0.05113 0.05436 0.05541 0.05582 Eigenvalues --- 0.05732 0.06003 0.06615 0.06724 0.07106 Eigenvalues --- 0.07419 0.08527 0.08571 0.09838 0.12600 Eigenvalues --- 0.14959 0.15548 0.15814 0.15880 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16020 0.16106 0.16164 0.16857 0.18444 Eigenvalues --- 0.18891 0.19312 0.20750 0.22021 0.22154 Eigenvalues --- 0.22440 0.22939 0.23136 0.23374 0.23875 Eigenvalues --- 0.24067 0.24628 0.24753 0.24870 0.24963 Eigenvalues --- 0.25086 0.25152 0.25799 0.26063 0.26916 Eigenvalues --- 0.27471 0.29224 0.29442 0.29652 0.31144 Eigenvalues --- 0.32342 0.33432 0.34441 0.34492 0.34528 Eigenvalues --- 0.34613 0.34701 0.34816 0.35246 0.35330 Eigenvalues --- 0.35414 0.35459 0.35469 0.35493 0.35543 Eigenvalues --- 0.35689 0.35934 0.35969 0.36391 0.36709 Eigenvalues --- 0.39815 0.40201 0.40969 0.41777 0.42333 Eigenvalues --- 0.42890 0.44073 0.45366 0.45770 0.46565 Eigenvalues --- 0.46801 0.46818 0.47420 0.47563 0.47915 Eigenvalues --- 0.48022 0.48349 0.49246 0.50871 0.51691 Eigenvalues --- 0.52264 0.53647 0.54261 0.56070 0.59274 Eigenvalues --- 0.63085 0.67572 1.25950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.38117738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82776928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55938 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.542841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979819 6.699717 2 9 0 -1.992311 10.817542 2.789942 3 9 0 2.392333 9.343757 -0.040612 4 8 0 1.083743 8.428030 4.481595 5 7 0 1.110673 11.215308 5.090257 6 7 0 2.126702 10.941888 5.936913 7 7 0 2.679276 12.653635 4.564463 8 7 0 -0.489480 7.380056 6.492417 9 7 0 3.766418 4.199168 11.971754 10 6 0 3.039802 11.829208 5.581814 11 6 0 1.457592 12.233520 4.281791 12 6 0 -0.109580 10.439130 5.114534 13 6 0 -0.053055 9.196328 4.183066 14 6 0 -1.352612 8.344853 4.380028 15 6 0 -1.370218 7.119797 3.456186 16 6 0 -1.475513 7.895921 5.810562 17 6 0 -2.183668 7.277726 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981141 4.681215 11.261766 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110648 6.362400 10.063649 22 6 0 0.819976 5.786436 10.912740 23 6 0 2.016237 5.273097 10.389650 24 6 0 2.265776 5.345107 9.011978 25 6 0 1.325314 5.920482 8.171768 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284087 1.975300 28 6 0 1.303907 9.708463 0.660227 29 6 0 0.340400 10.492299 0.044442 30 6 0 -0.778136 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998001 11.886380 6.081029 33 1 0 0.798189 12.634447 3.524742 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210773 8.980015 4.144359 36 1 0 -2.733860 7.070152 8.961174 37 1 0 -1.020716 6.775722 10.485749 38 1 0 0.630774 5.739094 11.979698 39 1 0 3.190643 4.948020 8.607392 40 1 0 1.513745 5.969303 7.105194 41 1 0 1.961281 8.671034 2.422529 42 1 0 0.463680 10.805043 -0.986290 43 1 0 -1.564406 11.471544 0.356839 44 1 0 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6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348610 19 C 8.188743 11.582812 12.240496 7.975554 9.180443 20 C 3.982807 7.642868 9.471026 4.747997 6.061516 21 C 4.699172 8.734745 10.828181 6.070645 7.055280 22 C 6.073735 9.959961 11.623371 6.957529 7.966082 23 C 6.764582 10.225697 11.202771 6.762267 8.013331 24 C 6.297176 9.316253 9.897202 5.605889 7.153560 25 C 4.981850 7.996993 8.961057 4.468057 6.130005 26 C 5.268142 2.374806 3.627136 2.359971 3.017733 27 C 6.424996 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683276 29 C 7.844372 3.617332 2.353043 4.949958 5.155221 30 C 6.932236 2.343675 3.610296 4.800116 4.714074 31 C 5.611854 1.354363 4.068912 3.688246 3.681701 32 H 8.008386 6.917912 6.820381 4.797007 3.125481 33 H 6.775790 3.409980 5.107023 4.323314 2.135986 34 H 4.098261 4.781083 5.739779 0.978055 3.251789 35 H 2.846023 2.293181 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851770 37 H 4.423352 8.746757 11.359929 6.573335 7.305072 38 H 6.769947 10.822331 12.672196 7.978541 8.813832 39 H 7.122432 9.754846 9.733847 5.794109 7.481672 40 H 4.926475 7.376941 7.951189 3.621259 5.634093 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124650 43 H 7.374775 2.555546 4.510125 5.769686 5.443064 44 H 4.150113 2.316544 6.160259 3.362021 2.072114 45 H 3.497713 3.846421 6.772704 2.720712 2.044753 46 H 4.208350 4.651580 5.471097 2.631255 5.190636 47 H 3.463418 4.388637 6.572774 3.946067 5.962721 48 H 4.611393 3.467152 4.882060 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454171 6.447375 0.000000 9 N 9.196317 11.292823 7.632421 0.000000 10 C 1.321811 1.358183 5.751520 9.978818 0.000000 11 C 2.203509 1.322465 5.677505 11.358566 2.087324 12 C 2.435166 3.603377 3.376509 10.048978 3.474087 13 C 3.297620 4.423128 2.970255 10.011176 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946225 3.172087 10.364844 6.793020 16 C 4.719093 6.438235 1.305107 8.894049 5.992591 17 C 6.040685 8.045465 2.306748 7.760498 7.356303 18 C 5.254938 7.380245 1.378678 6.862403 6.562666 19 C 8.263180 10.416547 6.486573 1.163234 9.130120 20 C 5.645802 7.885288 2.462908 5.393072 6.872488 21 C 6.558003 8.809334 3.732671 4.832399 7.739391 22 C 7.283204 9.534990 4.877863 3.510335 8.358318 23 C 7.209317 9.425749 5.089825 2.592202 8.194239 24 C 6.387435 8.565392 4.252133 3.510752 7.376226 25 C 5.554396 7.757655 2.871246 4.833405 6.675356 26 C 4.022030 4.382244 4.426713 11.344540 4.658215 27 C 4.395688 4.503188 5.181388 11.507774 4.786467 28 C 5.481034 5.080229 6.530862 12.820566 5.633197 29 C 6.173671 5.529222 7.207713 13.914088 6.303696 30 C 5.914324 5.426684 6.690328 13.789433 6.206281 31 C 4.907490 4.872128 5.365872 12.571372 5.432714 32 H 2.101094 2.151207 6.372886 9.687491 1.081956 33 H 3.232378 2.149389 6.170397 12.301070 3.147187 34 H 3.264268 5.060680 1.905898 8.162671 4.412983 35 H 5.086835 6.130624 3.322062 10.947668 6.144324 36 H 6.910974 8.933554 3.350827 7.717497 8.209986 37 H 6.924961 9.126961 4.073589 5.635911 8.128598 38 H 8.113084 10.343740 5.835922 3.493380 9.155645 39 H 6.647547 8.716838 4.891955 3.494457 7.518486 40 H 5.144628 7.245279 2.525595 5.647240 6.244039 41 H 4.187485 4.578701 4.923092 10.697841 4.595471 42 H 7.121454 6.255958 8.280707 14.914978 7.129188 43 H 6.711337 6.091820 7.452588 14.704129 6.973308 44 H 3.263087 3.954703 4.085540 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986859 2.989969 9.638035 6.684666 47 H 6.643144 7.932923 3.470415 10.546625 7.753333 48 H 6.086296 6.954979 4.179104 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534457 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481238 17 C 7.214747 4.789589 4.817586 3.915574 4.672454 18 C 6.681894 4.387857 4.269906 3.670713 4.346585 19 C 10.396083 8.971878 8.927518 8.919751 9.263264 20 C 7.401572 5.369087 5.282514 4.933461 5.478184 21 C 8.388046 6.411978 6.528072 6.146230 6.768953 22 C 9.270433 7.492050 7.594607 7.344519 7.885112 23 C 9.277150 7.683348 7.628591 7.543234 7.934185 24 C 8.395121 6.839697 6.597520 6.598952 6.872903 25 C 7.416459 5.641257 5.342361 5.236999 5.562460 26 C 3.319594 2.518513 1.525002 2.538038 2.997857 27 C 3.753828 3.588187 2.534659 3.622759 3.664217 28 C 4.417607 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125926 5.093131 30 C 4.371142 4.400295 3.851730 4.424434 4.633800 31 C 3.675126 3.114060 2.564708 3.127963 3.614698 32 H 3.132323 4.461039 5.220125 6.638138 7.643814 33 H 1.081053 2.858479 3.602592 4.874225 5.926049 34 H 4.417119 2.666546 1.923658 2.469574 3.064858 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131744 5.747477 5.876874 4.951728 5.671585 37 H 8.626625 6.565110 6.820521 6.312856 7.046651 38 H 10.105393 8.352780 8.556142 8.275191 8.863440 39 H 8.648283 7.296836 6.938614 7.074620 7.214775 40 H 6.871329 5.155314 4.626812 4.613650 4.791256 41 H 4.049921 3.829036 2.726348 3.862652 3.817547 42 H 5.548070 6.138614 5.438495 6.176473 6.056387 43 H 5.011819 5.081148 4.701149 5.099716 5.346155 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733167 4.179261 46 H 6.092733 4.227578 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514987 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545535 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518405 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875524 8.224668 7.967876 12.730216 9.097205 31 C 4.534456 6.863058 6.616153 11.491186 7.769879 32 H 6.779106 7.959122 7.076891 8.932437 7.177204 33 H 5.731345 7.622685 7.225765 11.308435 8.093557 34 H 2.422300 4.171969 3.156873 7.099376 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741363 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187519 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643342 10.059209 9.629357 13.923137 10.616101 43 H 6.521970 8.787876 8.672030 13.626738 9.876211 44 H 3.379324 5.139139 5.008469 9.884915 6.130419 45 H 2.556995 3.927561 3.540470 8.132491 4.485900 46 H 2.766967 4.795896 4.187357 8.573591 5.083718 47 H 2.690369 4.482038 4.395355 9.436024 5.582102 48 H 3.436368 5.706806 5.403095 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411530 1.386173 0.000000 26 C 8.036083 9.076929 9.030518 7.921767 6.711710 27 C 8.697504 9.604557 9.358084 8.135721 7.051855 28 C 10.080746 10.987743 10.716415 9.471842 8.412640 29 C 10.846383 11.853060 11.707767 10.517478 9.376833 30 C 10.332220 11.439079 11.456817 10.361082 9.131165 31 C 8.978942 10.109829 10.189427 9.146403 7.884624 32 H 7.953403 8.405628 8.138003 7.374233 6.863409 33 H 9.106144 10.073640 10.139036 9.241106 8.182300 34 H 5.102326 5.998085 5.845659 4.729276 3.534901 35 H 6.804442 8.074364 8.403125 7.546241 6.171279 36 H 2.932167 4.252798 5.275734 5.289113 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246781 9.039201 8.661640 7.387512 6.404978 42 H 11.923426 12.918989 12.744602 11.533595 10.414960 43 H 11.065213 12.224270 12.324733 11.274527 10.011888 44 H 7.094908 8.253652 8.566948 7.790847 6.554483 45 H 5.426253 6.526759 6.825526 6.107167 4.917450 46 H 6.440460 7.428090 7.307349 6.150499 4.919904 47 H 6.779515 7.936381 8.091956 7.127336 5.814936 48 H 7.831840 8.934886 8.934866 7.822091 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626019 5.614245 6.433238 7.194574 7.204483 33 H 3.176301 3.711923 4.125843 4.112281 3.624219 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107024 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340562 9.143425 10.514072 11.166309 10.527651 38 H 10.055265 10.628571 12.014134 12.850199 12.390109 39 H 8.143800 8.172693 9.454047 10.591837 10.577461 40 H 5.892826 6.116298 7.454056 8.466903 8.313156 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746290 3.997791 4.938694 4.996664 4.060855 45 H 3.463082 4.490850 5.717363 6.142741 5.438352 46 H 3.324182 3.653340 4.731684 5.436130 5.219462 47 H 4.007232 4.726326 5.636805 5.956642 5.402031 48 H 2.666371 3.192233 3.926184 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469430 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044022 4.993956 0.000000 35 H 2.835622 7.123660 4.774165 3.473888 0.000000 36 H 7.861265 8.764088 8.543508 5.214778 5.207965 37 H 9.150609 8.408799 9.278399 5.630678 6.818238 38 H 11.044605 9.160876 10.911471 7.021572 8.942623 39 H 9.440489 7.427999 9.520416 5.018697 8.083993 40 H 7.126385 6.498633 7.599723 2.751426 5.630539 41 H 3.369672 5.279327 4.275078 3.172778 4.523959 42 H 3.390752 7.975445 4.879348 6.933501 6.066877 43 H 2.136528 7.992423 4.119443 6.556798 4.579391 44 H 2.813772 5.156423 2.672527 3.645166 2.555725 45 H 4.109715 4.603861 3.784599 2.558795 3.023243 46 H 4.246727 7.427927 6.272345 2.645036 3.063049 47 H 4.425814 8.602361 6.839903 3.872949 2.511967 48 H 3.061891 7.887105 5.750253 3.740993 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312116 0.000000 38 H 4.712109 2.456400 0.000000 39 H 6.303042 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803410 10.084939 7.322888 5.424665 42 H 11.096203 12.249349 13.921517 11.566321 9.484679 43 H 9.735218 11.177709 13.144226 11.542898 9.235257 44 H 6.029990 7.106913 9.060891 8.306003 6.113337 45 H 4.832895 5.529012 7.345018 6.678312 4.606751 46 H 5.806810 6.876038 8.452961 6.377219 4.041440 47 H 5.372152 6.964946 8.865018 7.546034 5.158689 48 H 6.702962 8.111827 9.923884 8.087065 5.702578 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483074 5.997115 4.539381 0.000000 45 H 4.566420 7.202120 6.090179 1.771737 0.000000 46 H 3.494479 6.390180 6.053973 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904250 4.824943 48 H 3.557452 5.127822 4.538187 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1523903480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000031 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3117 1485. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000085 0.000000738 0.000000485 2 9 0.000000396 0.000001104 0.000000688 3 9 -0.000000467 0.000000253 -0.000000187 4 8 -0.000000073 -0.000000136 -0.000000161 5 7 0.000000610 -0.000000303 0.000000464 6 7 0.000000752 -0.000000535 0.000000110 7 7 0.000001395 -0.000000604 0.000000460 8 7 -0.000000104 0.000000073 -0.000000191 9 7 -0.000000424 -0.000002096 -0.000001211 10 6 0.000000992 -0.000000717 0.000000039 11 6 0.000000914 -0.000000250 0.000000472 12 6 0.000000608 0.000000227 0.000000303 13 6 -0.000000029 0.000000394 0.000000173 14 6 -0.000000225 0.000000560 0.000000184 15 6 -0.000000730 0.000000929 0.000000032 16 6 -0.000000212 0.000000545 0.000000208 17 6 -0.000000107 0.000000395 0.000000084 18 6 -0.000000157 -0.000000004 0.000000013 19 6 -0.000000284 -0.000001754 -0.000000943 20 6 -0.000000165 -0.000000470 -0.000000390 21 6 -0.000000052 -0.000000599 -0.000000277 22 6 -0.000000132 -0.000001039 -0.000000489 23 6 -0.000000251 -0.000001356 -0.000000739 24 6 -0.000000436 -0.000001141 -0.000000822 25 6 -0.000000440 -0.000000703 -0.000000609 26 6 -0.000000061 0.000000525 0.000000196 27 6 -0.000000224 0.000000280 0.000000015 28 6 -0.000000403 0.000000547 0.000000057 29 6 -0.000000115 0.000000861 0.000000305 30 6 0.000000052 0.000001083 0.000000606 31 6 0.000000007 0.000000963 0.000000477 32 1 0.000001074 -0.000001219 0.000000027 33 1 0.000000929 0.000000232 0.000000548 34 1 -0.000000181 -0.000000180 -0.000000093 35 1 -0.000000038 0.000001010 0.000000424 36 1 0.000000028 0.000000348 0.000000168 37 1 0.000000181 -0.000000446 -0.000000087 38 1 0.000000055 -0.000001165 -0.000000487 39 1 -0.000000628 -0.000001369 -0.000000991 40 1 -0.000000519 -0.000000621 -0.000000573 41 1 -0.000000397 0.000000003 -0.000000191 42 1 -0.000000214 0.000001016 0.000000353 43 1 0.000000178 0.000001410 0.000000741 44 1 0.000000685 0.000000503 0.000000625 45 1 0.000000573 0.000000066 0.000000322 46 1 -0.000000845 0.000000549 -0.000000206 47 1 -0.000000846 0.000001085 0.000000028 48 1 -0.000000755 0.000001008 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000043 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 62 DE= -7.55D-11 DEPred=-2.54D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00188 0.00258 0.00306 0.00403 0.00507 Eigenvalues --- 0.00798 0.00943 0.01191 0.01416 0.01623 Eigenvalues --- 0.01798 0.01918 0.02038 0.02069 0.02082 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02224 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02398 Eigenvalues --- 0.02485 0.02507 0.03118 0.04624 0.04637 Eigenvalues --- 0.04893 0.05105 0.05444 0.05540 0.05580 Eigenvalues --- 0.05741 0.05985 0.06595 0.06726 0.07112 Eigenvalues --- 0.07419 0.08528 0.08573 0.09827 0.12600 Eigenvalues --- 0.14949 0.15546 0.15806 0.15877 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16020 0.16105 0.16169 0.16868 0.18388 Eigenvalues --- 0.18871 0.19322 0.20682 0.22015 0.22105 Eigenvalues --- 0.22390 0.22937 0.23117 0.23382 0.23880 Eigenvalues --- 0.24066 0.24626 0.24752 0.24868 0.24965 Eigenvalues --- 0.25084 0.25159 0.25804 0.26064 0.26916 Eigenvalues --- 0.27463 0.29253 0.29443 0.29646 0.31154 Eigenvalues --- 0.32340 0.33442 0.34428 0.34487 0.34525 Eigenvalues --- 0.34598 0.34701 0.34814 0.35250 0.35330 Eigenvalues --- 0.35414 0.35457 0.35470 0.35493 0.35545 Eigenvalues --- 0.35687 0.35949 0.35973 0.36383 0.36713 Eigenvalues --- 0.39806 0.40200 0.40975 0.41782 0.42328 Eigenvalues --- 0.42878 0.44049 0.45368 0.45689 0.46569 Eigenvalues --- 0.46780 0.46817 0.47414 0.47573 0.47922 Eigenvalues --- 0.48021 0.48377 0.49199 0.50837 0.51648 Eigenvalues --- 0.52203 0.53639 0.54249 0.56083 0.59255 Eigenvalues --- 0.63132 0.67534 1.25932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.13474528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87600655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55938 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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D84 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.289937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392320 9.343744 -0.040619 4 8 0 1.083738 8.428031 4.481594 5 7 0 1.110682 11.215302 5.090258 6 7 0 2.126698 10.941883 5.936931 7 7 0 2.679309 12.653601 4.564461 8 7 0 -0.489482 7.380065 6.492420 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039813 11.829186 5.581830 11 6 0 1.457623 12.233496 4.281781 12 6 0 -0.109579 10.439135 5.114532 13 6 0 -0.053059 9.196332 4.183066 14 6 0 -1.352617 8.344860 4.380031 15 6 0 -1.370229 7.119805 3.456188 16 6 0 -1.475517 7.895927 5.810565 17 6 0 -2.183674 7.277717 8.054574 18 6 0 -0.864121 7.030265 7.772278 19 6 0 2.981150 4.681233 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110668 6.362361 10.063644 22 6 0 0.819959 5.786402 10.912734 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265800 5.345160 9.011983 25 6 0 1.325334 5.920530 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284081 1.975297 28 6 0 1.303898 9.708455 0.660223 29 6 0 0.340392 10.492294 0.044439 30 6 0 -0.778141 10.860162 0.785750 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886354 6.081055 33 1 0 0.798234 12.634420 3.524718 34 1 0 0.897259 7.979437 5.330464 35 1 0 -2.210778 8.980025 4.144365 36 1 0 -2.733867 7.070138 8.961169 37 1 0 -1.020753 6.775646 10.485741 38 1 0 0.630742 5.739027 11.979689 39 1 0 3.190684 4.948109 8.607401 40 1 0 1.513781 5.969382 7.105204 41 1 0 1.961271 8.671026 2.422525 42 1 0 0.463671 10.805036 -0.986295 43 1 0 -1.564409 11.471547 0.356838 44 1 0 -0.941922 11.087663 4.836913 45 1 0 -0.251068 10.115332 6.147006 46 1 0 -0.490834 6.496992 3.635827 47 1 0 -2.265879 6.520287 3.637774 48 1 0 -1.371855 7.427841 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447385 3.883069 5.609922 2.853081 0.000000 6 N 5.940217 5.185097 6.193198 3.086295 1.350519 7 N 7.633314 5.323912 5.678404 4.517539 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699269 13.139699 9.010129 10.180069 10 C 7.220189 5.842972 6.181310 4.074875 2.083277 11 C 6.595776 4.016533 5.282752 3.829005 1.345632 12 C 4.088687 3.015226 5.833949 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879155 2.439889 3.848597 15 C 3.715505 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928281 18 C 2.543190 6.359245 8.774848 4.071426 5.348608 19 C 8.188745 11.582809 12.240491 7.975550 9.180425 20 C 3.982807 7.642870 9.471024 4.747996 6.061510 21 C 4.699171 8.734759 10.828191 6.070657 7.055302 22 C 6.073735 9.959972 11.623379 6.957539 7.966097 23 C 6.764584 10.225696 11.202767 6.762265 8.013316 24 C 6.297178 9.316241 9.897185 5.605871 7.153516 25 C 4.981851 7.996979 8.961040 4.468038 6.129961 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595488 4.078087 1.344938 4.036190 4.683282 29 C 7.844374 3.617332 2.353043 4.949958 5.155228 30 C 6.932240 2.343675 3.610296 4.800116 4.714082 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917924 6.820409 4.797003 3.125481 33 H 6.775816 3.409994 5.106984 4.323289 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231764 3.357417 4.113790 36 H 2.448535 7.257894 10.605624 6.040247 6.851780 37 H 4.423350 8.746783 11.359949 6.573359 7.305121 38 H 6.769946 10.822348 12.672211 7.978557 8.813863 39 H 7.122434 9.754824 9.733819 5.794080 7.481604 40 H 4.926479 7.376916 7.951159 3.621219 5.634019 41 H 6.560885 4.513687 2.589484 2.251416 3.783337 42 H 8.877831 4.504662 2.597954 5.994367 6.124658 43 H 7.374780 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316541 6.160255 3.362021 2.072115 45 H 3.497724 3.846415 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463406 4.388635 6.572769 3.946068 5.962720 48 H 4.611386 3.467148 4.882056 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196288 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751502 9.978775 0.000000 11 C 2.203508 1.322465 5.677494 11.358537 2.087324 12 C 2.435165 3.603378 3.376509 10.048973 3.474087 13 C 3.297625 4.423122 2.970254 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743767 6.946217 3.172090 10.364850 6.793018 16 C 4.719085 6.438231 1.305107 8.894050 5.992583 17 C 6.040681 8.045472 2.306748 7.760500 7.356300 18 C 5.254927 7.380237 1.378678 6.862404 6.562653 19 C 8.263152 10.416508 6.486574 1.163234 9.130079 20 C 5.645786 7.885271 2.462908 5.393073 6.872466 21 C 6.558017 8.809352 3.732675 4.832399 7.739404 22 C 7.283211 9.534997 4.877866 3.510336 8.358321 23 C 7.209292 9.425717 5.089825 2.592202 8.194204 24 C 6.387378 8.565323 4.252130 3.510752 7.376154 25 C 5.554340 7.757590 2.871242 4.833405 6.675288 26 C 4.022044 4.382244 4.426712 11.344536 4.658225 27 C 4.395708 4.503182 5.181387 11.507769 4.786480 28 C 5.481057 5.080228 6.530860 12.820562 5.633215 29 C 6.173692 5.529230 7.207712 13.914084 6.303717 30 C 5.914341 5.426697 6.690327 13.789429 6.206300 31 C 4.907503 4.872138 5.365872 12.571369 5.432728 32 H 2.101094 2.151207 6.372865 9.687437 1.081956 33 H 3.232378 2.149390 6.170390 12.301045 3.147187 34 H 3.264262 5.060659 1.905896 8.162668 4.412969 35 H 5.086833 6.130627 3.322062 10.947667 6.144325 36 H 6.910971 8.933565 3.350827 7.717501 8.209986 37 H 6.925002 9.127014 4.073596 5.635910 8.128642 38 H 8.113108 10.343769 5.835925 3.493380 9.155669 39 H 6.647466 8.716736 4.891950 3.494457 7.518382 40 H 5.144540 7.245179 2.525588 5.647240 6.243937 41 H 4.187505 4.578686 4.923090 10.697835 4.595479 42 H 7.121477 6.255968 8.280706 14.914973 7.129211 43 H 6.711353 6.091838 7.452587 14.704125 6.973328 44 H 3.263085 3.954707 4.085546 10.978415 4.118128 45 H 2.526081 4.187406 2.767280 9.223270 3.753214 46 H 5.648327 6.986845 2.989974 9.638043 6.684661 47 H 6.643144 7.932917 3.470419 10.546633 7.753330 48 H 6.086303 6.954973 4.179108 11.326750 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214760 4.789602 4.817590 3.915574 4.672449 18 C 6.681893 4.387864 4.269908 3.670713 4.346585 19 C 10.396057 8.971874 8.927515 8.919752 9.263270 20 C 7.401563 5.369091 5.282515 4.933461 5.478186 21 C 8.388070 6.412005 6.528086 6.146235 6.768950 22 C 9.270447 7.492071 7.594618 7.344523 7.885111 23 C 9.277128 7.683347 7.628589 7.543235 7.934190 24 C 8.395067 6.839674 6.597505 6.598949 6.872913 25 C 7.416407 5.641233 5.342344 5.236995 5.562470 26 C 3.319587 2.518513 1.525002 2.538037 2.997854 27 C 3.753813 3.588187 2.534659 3.622758 3.664213 28 C 4.417595 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090298 4.354601 5.125925 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114059 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643813 33 H 1.081054 2.858480 3.602579 4.874222 5.926037 34 H 4.417099 2.666546 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131761 5.747491 5.876879 4.951727 5.671578 37 H 8.626680 6.565157 6.820548 6.312865 7.046644 38 H 10.105427 8.352813 8.556160 8.275197 8.863436 39 H 8.648200 7.296797 6.938588 7.074614 7.214789 40 H 6.871245 5.155266 4.626779 4.613643 4.791274 41 H 4.049899 3.829037 2.726348 3.862650 3.817544 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081147 4.701149 5.099716 5.346151 44 H 2.716418 1.091080 2.189687 2.810761 4.223002 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171188 1.092970 48 H 5.883200 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235856 6.549789 10.518401 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224672 7.967878 12.730213 9.097205 31 C 4.534457 6.863063 6.616155 11.491183 7.769879 32 H 6.779095 7.959113 7.076872 8.932386 7.177176 33 H 5.731349 7.622705 7.225770 11.308413 8.093554 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741356 2.729880 4.583013 2.163435 38 H 6.866340 5.069026 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751450 6.896695 42 H 7.643341 10.059210 9.629358 13.923133 10.616100 43 H 6.521971 8.787880 8.672033 13.626735 9.876212 44 H 3.379334 5.139161 5.008483 9.884916 6.130428 45 H 2.556996 3.927574 3.540478 8.132492 4.485906 46 H 2.766967 4.795890 4.187357 8.573599 5.083721 47 H 2.690368 4.482028 4.395353 9.436031 5.582103 48 H 3.436368 5.706801 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036096 9.076939 9.030516 7.921752 6.711694 27 C 8.697516 9.604566 9.358081 8.135705 7.051838 28 C 10.080757 10.987752 10.716411 9.471827 8.412624 29 C 10.846394 11.853069 11.707764 10.517463 9.376818 30 C 10.332233 11.439089 11.456815 10.361068 9.131151 31 C 8.978955 10.109839 10.189425 9.146389 7.884610 32 H 7.953409 8.405624 8.137959 7.374150 6.863333 33 H 9.106173 10.073659 10.139020 9.241057 8.182254 34 H 5.102337 5.998093 5.845656 4.729261 3.534882 35 H 6.804446 8.074368 8.403125 7.546237 6.171274 36 H 2.932162 4.252795 5.275738 5.289121 4.292070 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246791 9.039209 8.661636 7.387495 6.404960 42 H 11.923438 12.918998 12.744599 11.533580 10.414945 43 H 11.065226 12.224280 12.324732 11.274514 10.011875 44 H 7.094940 8.253678 8.566951 7.790830 6.554465 45 H 5.426284 6.526783 6.825529 6.107148 4.917428 46 H 6.440457 7.428089 7.307356 6.150512 4.919918 47 H 6.779504 7.936374 8.091962 7.127353 5.814953 48 H 7.831839 8.934886 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626033 5.614264 6.433264 7.194601 7.204507 33 H 3.176281 3.711890 4.125809 4.112258 3.624210 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107024 36 H 7.302155 8.312181 9.600519 10.033459 9.220988 37 H 8.340587 9.143448 10.514094 11.166333 10.527676 38 H 10.055282 10.628587 12.014150 12.850215 12.390126 39 H 8.143774 8.172666 9.454020 10.591812 10.577436 40 H 5.892795 6.116266 7.454026 8.466875 8.313130 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324178 3.653334 4.731678 5.436123 5.219457 47 H 4.007230 4.726323 5.636801 5.956638 5.402028 48 H 2.666369 3.192231 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469447 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044009 4.993935 0.000000 35 H 2.835623 7.123659 4.774172 3.473888 0.000000 36 H 7.861270 8.764081 8.543534 5.214780 5.207965 37 H 9.150635 8.408837 9.278459 5.630699 6.818248 38 H 11.044623 9.160894 10.911509 7.021586 8.942628 39 H 9.440465 7.427882 9.520339 5.018672 8.083986 40 H 7.126358 6.498524 7.599646 2.751386 5.630531 41 H 3.369672 5.279343 4.275041 3.172778 4.523959 42 H 3.390752 7.975476 4.879325 6.933501 6.066878 43 H 2.136528 7.992447 4.119445 6.556798 4.579392 44 H 2.813768 5.156423 2.672538 3.645168 2.555729 45 H 4.109712 4.603857 3.784605 2.558798 3.023236 46 H 4.246723 7.427924 6.272325 2.645040 3.063049 47 H 4.425812 8.602357 6.839897 3.872952 2.511968 48 H 3.061887 7.887110 5.750238 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312099 0.000000 38 H 4.712102 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764325 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803430 10.084954 7.322859 5.424630 42 H 11.096204 12.249372 13.921533 11.566295 9.484652 43 H 9.735222 11.177734 13.144243 11.542874 9.235233 44 H 6.030013 7.106966 9.060928 8.305970 6.113299 45 H 4.832910 5.529063 7.345054 6.678278 4.606706 46 H 5.806804 6.876030 8.452957 6.377238 4.041464 47 H 5.372140 6.964926 8.865005 7.546059 5.158720 48 H 6.702955 8.111823 9.923882 8.087077 5.702592 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090175 1.771737 0.000000 46 H 3.494473 6.390174 6.053968 4.766586 4.410884 47 H 4.896050 6.869609 5.980934 4.904255 4.824942 48 H 3.557450 5.127817 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527176894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000020 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3052 2485. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000060 0.000000823 0.000000336 2 9 0.000000287 0.000001149 0.000000690 3 9 -0.000000536 0.000000290 -0.000000155 4 8 -0.000000191 -0.000000016 -0.000000228 5 7 0.000000913 -0.000000021 0.000000204 6 7 0.000000851 -0.000000687 0.000000247 7 7 0.000000904 -0.000000527 0.000000158 8 7 -0.000000305 0.000000103 -0.000000009 9 7 -0.000000399 -0.000002106 -0.000001186 10 6 0.000000974 -0.000001000 0.000000274 11 6 0.000000919 -0.000000071 0.000000489 12 6 0.000000545 0.000000099 0.000000369 13 6 0.000000091 0.000000393 0.000000153 14 6 -0.000000201 0.000000666 0.000000222 15 6 -0.000000692 0.000000805 0.000000012 16 6 -0.000000076 0.000000451 0.000000116 17 6 0.000000061 0.000000354 0.000000115 18 6 -0.000000091 -0.000000077 -0.000000046 19 6 -0.000000372 -0.000001737 -0.000001018 20 6 -0.000000194 -0.000000434 -0.000000295 21 6 0.000000021 -0.000000626 -0.000000334 22 6 0.000000031 -0.000001048 -0.000000559 23 6 -0.000000361 -0.000001279 -0.000000770 24 6 -0.000000524 -0.000001167 -0.000000771 25 6 -0.000000374 -0.000000777 -0.000000510 26 6 -0.000000000 0.000000505 0.000000242 27 6 -0.000000260 0.000000321 -0.000000001 28 6 -0.000000306 0.000000465 0.000000095 29 6 -0.000000162 0.000000897 0.000000310 30 6 0.000000055 0.000001105 0.000000511 31 6 0.000000124 0.000000926 0.000000483 32 1 0.000001151 -0.000001195 0.000000053 33 1 0.000001024 0.000000149 0.000000670 34 1 -0.000000222 -0.000000163 -0.000000093 35 1 -0.000000051 0.000000997 0.000000433 36 1 0.000000064 0.000000347 0.000000221 37 1 0.000000163 -0.000000384 -0.000000093 38 1 0.000000079 -0.000001146 -0.000000504 39 1 -0.000000656 -0.000001390 -0.000000974 40 1 -0.000000559 -0.000000642 -0.000000589 41 1 -0.000000382 0.000000012 -0.000000207 42 1 -0.000000210 0.000001011 0.000000359 43 1 0.000000173 0.000001408 0.000000749 44 1 0.000000691 0.000000480 0.000000575 45 1 0.000000574 0.000000085 0.000000370 46 1 -0.000000881 0.000000557 -0.000000223 47 1 -0.000000873 0.000001074 0.000000035 48 1 -0.000000761 0.000001020 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000041 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= 1.55D-11 DEPred=-1.29D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00184 0.00266 0.00303 0.00403 0.00487 Eigenvalues --- 0.00802 0.00946 0.01204 0.01411 0.01624 Eigenvalues --- 0.01798 0.01919 0.02039 0.02069 0.02083 Eigenvalues --- 0.02128 0.02141 0.02169 0.02175 0.02185 Eigenvalues --- 0.02190 0.02202 0.02209 0.02224 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02399 Eigenvalues --- 0.02485 0.02507 0.03123 0.04623 0.04642 Eigenvalues --- 0.04917 0.05112 0.05438 0.05541 0.05582 Eigenvalues --- 0.05733 0.06005 0.06616 0.06728 0.07108 Eigenvalues --- 0.07419 0.08529 0.08571 0.09840 0.12600 Eigenvalues --- 0.14960 0.15551 0.15814 0.15883 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16020 0.16108 0.16166 0.16858 0.18452 Eigenvalues --- 0.18895 0.19313 0.20728 0.22020 0.22150 Eigenvalues --- 0.22435 0.22941 0.23137 0.23374 0.23874 Eigenvalues --- 0.24064 0.24630 0.24755 0.24868 0.24964 Eigenvalues --- 0.25086 0.25151 0.25801 0.26069 0.26905 Eigenvalues --- 0.27466 0.29241 0.29443 0.29648 0.31151 Eigenvalues --- 0.32348 0.33435 0.34442 0.34493 0.34527 Eigenvalues --- 0.34613 0.34700 0.34815 0.35261 0.35331 Eigenvalues --- 0.35414 0.35459 0.35470 0.35493 0.35549 Eigenvalues --- 0.35689 0.35939 0.35969 0.36385 0.36720 Eigenvalues --- 0.39810 0.40215 0.40962 0.41777 0.42333 Eigenvalues --- 0.42888 0.44076 0.45367 0.45762 0.46567 Eigenvalues --- 0.46808 0.46819 0.47424 0.47569 0.47925 Eigenvalues --- 0.48028 0.48348 0.49249 0.50823 0.51664 Eigenvalues --- 0.52242 0.53647 0.54244 0.56073 0.59279 Eigenvalues --- 0.63124 0.67567 1.25946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.76296693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83814236D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 -0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 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0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.114976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979819 6.699718 2 9 0 -1.992311 10.817542 2.789942 3 9 0 2.392332 9.343756 -0.040612 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110673 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936915 7 7 0 2.679278 12.653632 4.564463 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199170 11.971753 10 6 0 3.039803 11.829206 5.581816 11 6 0 1.457594 12.233518 4.281790 12 6 0 -0.109581 10.439130 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370218 7.119797 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110650 6.362397 10.063649 22 6 0 0.819975 5.786434 10.912739 23 6 0 2.016238 5.273098 10.389650 24 6 0 2.265777 5.345111 9.011978 25 6 0 1.325315 5.920485 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284086 1.975300 28 6 0 1.303907 9.708463 0.660227 29 6 0 0.340399 10.492299 0.044442 30 6 0 -0.778137 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886377 6.081032 33 1 0 0.798192 12.634445 3.524741 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733860 7.070151 8.961173 37 1 0 -1.020718 6.775717 10.485748 38 1 0 0.630772 5.739089 11.979698 39 1 0 3.190646 4.948026 8.607392 40 1 0 1.513748 5.969309 7.105195 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463680 10.805042 -0.986291 43 1 0 -1.564406 11.471544 0.356838 44 1 0 -0.941930 11.087652 4.836919 45 1 0 -0.251064 10.115325 6.147009 46 1 0 -0.490822 6.496987 3.635828 47 1 0 -2.265867 6.520278 3.637770 48 1 0 -1.371841 7.427833 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447374 3.883063 5.609917 2.853087 0.000000 6 N 5.940216 5.185090 6.193175 3.086292 1.350519 7 N 7.633301 5.323899 5.678409 4.517556 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385851 9 N 9.349135 12.699272 13.139704 9.010133 10.180087 10 C 7.220185 5.842961 6.181292 4.074881 2.083277 11 C 6.595758 4.016521 5.282767 3.829024 1.345632 12 C 4.088674 3.015228 5.833948 2.422634 1.446395 13 C 4.036796 2.886147 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715513 3.808438 5.597355 2.963926 5.059468 16 C 1.737146 4.234041 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976481 5.928274 18 C 2.543190 6.359243 8.774849 4.071425 5.348609 19 C 8.188743 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828181 6.070645 7.055281 22 C 6.073735 9.959962 11.623371 6.957530 7.966082 23 C 6.764583 10.225697 11.202771 6.762267 8.013330 24 C 6.297176 9.316252 9.897200 5.605887 7.153556 25 C 4.981850 7.996991 8.961055 4.468056 6.130002 26 C 5.268143 2.374805 3.627136 2.359971 3.017733 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008385 6.917913 6.820383 4.797006 3.125481 33 H 6.775791 3.409981 5.107021 4.323313 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251788 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851770 37 H 4.423352 8.746759 11.359930 6.573337 7.305075 38 H 6.769947 10.822332 12.672197 7.978542 8.813834 39 H 7.122432 9.754845 9.733845 5.794107 7.481667 40 H 4.926476 7.376939 7.951187 3.621256 5.634088 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124651 43 H 7.374775 2.555546 4.510125 5.769686 5.443065 44 H 4.150115 2.316544 6.160259 3.362021 2.072114 45 H 3.497713 3.846421 6.772704 2.720712 2.044753 46 H 4.208350 4.651580 5.471096 2.631255 5.190636 47 H 3.463418 4.388636 6.572773 3.946067 5.962721 48 H 4.611393 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447374 0.000000 9 N 9.196314 11.292819 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978814 0.000000 11 C 2.203509 1.322465 5.677504 11.358563 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423128 2.970255 10.011176 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364844 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992590 17 C 6.040684 8.045465 2.306748 7.760499 7.356302 18 C 5.254936 7.380244 1.378678 6.862403 6.562664 19 C 8.263177 10.416543 6.486573 1.163234 9.130116 20 C 5.645800 7.885286 2.462908 5.393072 6.872486 21 C 6.558003 8.809334 3.732671 4.832399 7.739391 22 C 7.283204 9.534989 4.877863 3.510335 8.358318 23 C 7.209315 9.425746 5.089825 2.592202 8.194236 24 C 6.387430 8.565387 4.252133 3.510752 7.376220 25 C 5.554392 7.757650 2.871246 4.833405 6.675350 26 C 4.022031 4.382244 4.426713 11.344539 4.658216 27 C 4.395689 4.503188 5.181388 11.507773 4.786468 28 C 5.481036 5.080229 6.530861 12.820566 5.633198 29 C 6.173673 5.529223 7.207713 13.914088 6.303698 30 C 5.914325 5.426686 6.690327 13.789432 6.206283 31 C 4.907491 4.872129 5.365872 12.571372 5.432715 32 H 2.101094 2.151207 6.372884 9.687486 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264267 5.060678 1.905897 8.162671 4.412982 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933554 3.350827 7.717498 8.209985 37 H 6.924963 9.126964 4.073590 5.635911 8.128600 38 H 8.113085 10.343741 5.835922 3.493380 9.155646 39 H 6.647541 8.716830 4.891954 3.494457 7.518478 40 H 5.144621 7.245271 2.525594 5.647240 6.244031 41 H 4.187487 4.578699 4.923092 10.697840 4.595471 42 H 7.121456 6.255959 8.280707 14.914977 7.129190 43 H 6.711338 6.091822 7.452588 14.704128 6.973310 44 H 3.263087 3.954703 4.085541 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986857 2.989969 9.638035 6.684665 47 H 6.643144 7.932922 3.470415 10.546625 7.753333 48 H 6.086296 6.954978 4.179104 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481238 17 C 7.214748 4.789590 4.817586 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396081 8.971877 8.927518 8.919751 9.263265 20 C 7.401571 5.369088 5.282514 4.933461 5.478184 21 C 8.388047 6.411980 6.528073 6.146230 6.768953 22 C 9.270433 7.492052 7.594608 7.344519 7.885112 23 C 9.277148 7.683348 7.628590 7.543234 7.934185 24 C 8.395117 6.839695 6.597519 6.598951 6.872903 25 C 7.416455 5.641255 5.342359 5.236999 5.562460 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125926 5.093130 30 C 4.371143 4.400295 3.851730 4.424434 4.633800 31 C 3.675126 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602591 4.874225 5.926048 34 H 4.417117 2.666546 1.923658 2.469574 3.064858 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626628 6.565113 6.820523 6.312857 7.046651 38 H 10.105395 8.352783 8.556143 8.275192 8.863439 39 H 8.648277 7.296833 6.938612 7.074619 7.214776 40 H 6.871323 5.155311 4.626809 4.613650 4.791257 41 H 4.049919 3.829036 2.726348 3.862652 3.817547 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179261 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514987 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875524 8.224668 7.967876 12.730216 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769879 32 H 6.779104 7.959120 7.076889 8.932432 7.177201 33 H 5.731346 7.622686 7.225765 11.308433 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751454 6.896697 42 H 7.643342 10.059209 9.629357 13.923136 10.616101 43 H 6.521970 8.787876 8.672030 13.626738 9.876211 44 H 3.379325 5.139141 5.008471 9.884915 6.130420 45 H 2.556995 3.927562 3.540471 8.132491 4.485900 46 H 2.766967 4.795896 4.187357 8.573592 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706806 5.403095 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030518 7.921766 6.711708 27 C 8.697505 9.604558 9.358083 8.135720 7.051853 28 C 10.080747 10.987743 10.716414 9.471841 8.412638 29 C 10.846383 11.853060 11.707767 10.517477 9.376832 30 C 10.332221 11.439080 11.456817 10.361081 9.131164 31 C 8.978943 10.109830 10.189426 9.146402 7.884623 32 H 7.953402 8.405626 8.137999 7.374226 6.863403 33 H 9.106146 10.073641 10.139035 9.241102 8.182297 34 H 5.102327 5.998085 5.845658 4.729275 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246781 9.039201 8.661639 7.387511 6.404976 42 H 11.923427 12.918989 12.744601 11.533594 10.414959 43 H 11.065214 12.224271 12.324733 11.274526 10.011887 44 H 7.094911 8.253654 8.566948 7.790846 6.554482 45 H 5.426255 6.526761 6.825527 6.107166 4.917449 46 H 6.440460 7.428089 7.307350 6.150500 4.919905 47 H 6.779514 7.936380 8.091956 7.127337 5.814937 48 H 7.831840 8.934886 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626020 5.614246 6.433240 7.194576 7.204485 33 H 3.176300 3.711921 4.125841 4.112280 3.624219 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107024 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340564 9.143427 10.514074 11.166311 10.527653 38 H 10.055266 10.628572 12.014135 12.850200 12.390110 39 H 8.143798 8.172691 9.454045 10.591835 10.577459 40 H 5.892823 6.116295 7.454053 8.466901 8.313154 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746290 3.997791 4.938694 4.996664 4.060854 45 H 3.463082 4.490850 5.717364 6.142741 5.438352 46 H 3.324182 3.653340 4.731684 5.436129 5.219461 47 H 4.007232 4.726326 5.636805 5.956642 5.402031 48 H 2.666371 3.192233 3.926184 4.231807 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469432 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044021 4.993954 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861266 8.764087 8.543510 5.214778 5.207965 37 H 9.150611 8.408801 9.278403 5.630679 6.818239 38 H 11.044607 9.160876 10.911473 7.021572 8.942623 39 H 9.440487 7.427990 9.520410 5.018695 8.083992 40 H 7.126383 6.498625 7.599718 2.751423 5.630538 41 H 3.369672 5.279328 4.275076 3.172778 4.523959 42 H 3.390752 7.975447 4.879346 6.933501 6.066877 43 H 2.136528 7.992425 4.119444 6.556798 4.579391 44 H 2.813772 5.156423 2.672528 3.645166 2.555725 45 H 4.109715 4.603861 3.784600 2.558795 3.023242 46 H 4.246727 7.427926 6.272343 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061891 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803411 10.084940 7.322886 5.424662 42 H 11.096203 12.249350 13.921518 11.566319 9.484677 43 H 9.735218 11.177710 13.144227 11.542896 9.235255 44 H 6.029992 7.106917 9.060894 8.306001 6.113335 45 H 4.832896 5.529015 7.345021 6.678310 4.606748 46 H 5.806810 6.876037 8.452960 6.377220 4.041441 47 H 5.372151 6.964945 8.865017 7.546035 5.158690 48 H 6.702961 8.111827 9.923884 8.087065 5.702578 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539380 0.000000 45 H 4.566420 7.202120 6.090179 1.771737 0.000000 46 H 3.494478 6.390180 6.053972 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904250 4.824943 48 H 3.557452 5.127822 4.538186 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524475327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000019 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3611 3445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 931. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3147 762. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000059 0.000000749 0.000000446 2 9 0.000000376 0.000001118 0.000000691 3 9 -0.000000482 0.000000258 -0.000000178 4 8 -0.000000118 -0.000000113 -0.000000135 5 7 0.000000689 -0.000000296 0.000000475 6 7 0.000000698 -0.000000496 0.000000035 7 7 0.000001373 -0.000000524 0.000000384 8 7 -0.000000156 0.000000092 -0.000000171 9 7 -0.000000368 -0.000002126 -0.000001160 10 6 0.000000994 -0.000000818 0.000000144 11 6 0.000000885 -0.000000301 0.000000500 12 6 0.000000618 0.000000241 0.000000339 13 6 -0.000000011 0.000000385 0.000000173 14 6 -0.000000221 0.000000613 0.000000182 15 6 -0.000000716 0.000000899 0.000000022 16 6 -0.000000159 0.000000517 0.000000204 17 6 -0.000000099 0.000000370 0.000000129 18 6 -0.000000158 0.000000016 -0.000000071 19 6 -0.000000583 -0.000001583 -0.000001212 20 6 -0.000000170 -0.000000472 -0.000000365 21 6 -0.000000019 -0.000000632 -0.000000197 22 6 0.000000064 -0.000001124 -0.000000560 23 6 -0.000000170 -0.000001395 -0.000000666 24 6 -0.000000465 -0.000001161 -0.000000604 25 6 -0.000000361 -0.000000746 -0.000000590 26 6 -0.000000057 0.000000517 0.000000203 27 6 -0.000000247 0.000000291 0.000000020 28 6 -0.000000370 0.000000525 0.000000056 29 6 -0.000000132 0.000000870 0.000000305 30 6 0.000000044 0.000001091 0.000000592 31 6 0.000000045 0.000000941 0.000000483 32 1 0.000001087 -0.000001203 0.000000023 33 1 0.000000944 0.000000224 0.000000547 34 1 -0.000000171 -0.000000171 -0.000000126 35 1 -0.000000041 0.000001000 0.000000427 36 1 0.000000031 0.000000348 0.000000178 37 1 0.000000153 -0.000000439 -0.000000097 38 1 0.000000034 -0.000001163 -0.000000528 39 1 -0.000000658 -0.000001336 -0.000000999 40 1 -0.000000529 -0.000000600 -0.000000591 41 1 -0.000000389 0.000000002 -0.000000197 42 1 -0.000000213 0.000001015 0.000000353 43 1 0.000000180 0.000001410 0.000000742 44 1 0.000000681 0.000000499 0.000000618 45 1 0.000000571 0.000000066 0.000000311 46 1 -0.000000856 0.000000549 -0.000000210 47 1 -0.000000854 0.000001083 0.000000032 48 1 -0.000000757 0.000001010 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000052 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= 4.55D-11 DEPred=-1.11D-11 R=-4.08D+00 Trust test=-4.08D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00187 0.00255 0.00307 0.00402 0.00518 Eigenvalues --- 0.00797 0.00941 0.01185 0.01419 0.01623 Eigenvalues --- 0.01798 0.01919 0.02037 0.02069 0.02082 Eigenvalues --- 0.02129 0.02139 0.02169 0.02175 0.02184 Eigenvalues --- 0.02191 0.02202 0.02209 0.02226 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02397 Eigenvalues --- 0.02485 0.02507 0.03117 0.04625 0.04637 Eigenvalues --- 0.04883 0.05107 0.05446 0.05541 0.05580 Eigenvalues --- 0.05752 0.05977 0.06584 0.06729 0.07117 Eigenvalues --- 0.07419 0.08529 0.08574 0.09825 0.12607 Eigenvalues --- 0.14974 0.15545 0.15801 0.15872 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16020 0.16107 0.16169 0.16869 0.18363 Eigenvalues --- 0.18875 0.19319 0.20705 0.22008 0.22086 Eigenvalues --- 0.22368 0.22940 0.23112 0.23385 0.23880 Eigenvalues --- 0.24060 0.24624 0.24754 0.24867 0.24965 Eigenvalues --- 0.25085 0.25158 0.25806 0.26064 0.26907 Eigenvalues --- 0.27462 0.29264 0.29444 0.29645 0.31160 Eigenvalues --- 0.32352 0.33445 0.34426 0.34486 0.34524 Eigenvalues --- 0.34590 0.34700 0.34814 0.35257 0.35330 Eigenvalues --- 0.35414 0.35457 0.35469 0.35493 0.35552 Eigenvalues --- 0.35688 0.35953 0.35972 0.36377 0.36725 Eigenvalues --- 0.39798 0.40221 0.40860 0.41768 0.42333 Eigenvalues --- 0.42881 0.44052 0.45365 0.45768 0.46573 Eigenvalues --- 0.46783 0.46816 0.47430 0.47570 0.47933 Eigenvalues --- 0.48030 0.48356 0.49221 0.50767 0.51626 Eigenvalues --- 0.52188 0.53638 0.54233 0.56083 0.59263 Eigenvalues --- 0.63170 0.67535 1.25895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.39022171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87271162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.321342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699718 2 9 0 -1.992311 10.817553 2.789944 3 9 0 2.392315 9.343736 -0.040622 4 8 0 1.083736 8.428033 4.481594 5 7 0 1.110686 11.215301 5.090258 6 7 0 2.126697 10.941883 5.936936 7 7 0 2.679320 12.653591 4.564459 8 7 0 -0.489482 7.380069 6.492422 9 7 0 3.766432 4.199194 11.971754 10 6 0 3.039817 11.829181 5.581834 11 6 0 1.457634 12.233489 4.281775 12 6 0 -0.109578 10.439139 5.114530 13 6 0 -0.053060 9.196334 4.183066 14 6 0 -1.352619 8.344864 4.380033 15 6 0 -1.370233 7.119808 3.456190 16 6 0 -1.475518 7.895930 5.810567 17 6 0 -2.183675 7.277715 8.054574 18 6 0 -0.864122 7.030265 7.772279 19 6 0 2.981151 4.681237 11.261765 20 6 0 0.123519 6.433294 8.681888 21 6 0 -0.110676 6.362343 10.063642 22 6 0 0.819952 5.786385 10.912732 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265809 5.345181 9.011986 25 6 0 1.325344 5.920549 8.171777 26 6 0 0.072411 9.645731 2.731194 27 6 0 1.188932 9.284078 1.975295 28 6 0 1.303894 9.708451 0.660221 29 6 0 0.340388 10.492290 0.044437 30 6 0 -0.778143 10.860161 0.785749 31 6 0 -0.891004 10.436041 2.100111 32 1 0 3.998009 11.886348 6.081064 33 1 0 0.798250 12.634411 3.524707 34 1 0 0.897258 7.979439 5.330464 35 1 0 -2.210779 8.980029 4.144368 36 1 0 -2.733869 7.070135 8.961169 37 1 0 -1.020770 6.775612 10.485738 38 1 0 0.630727 5.738995 11.979685 39 1 0 3.190701 4.948145 8.607406 40 1 0 1.513797 5.969415 7.105209 41 1 0 1.961267 8.671023 2.422523 42 1 0 0.463667 10.805031 -0.986297 43 1 0 -1.564411 11.471547 0.356837 44 1 0 -0.941919 11.087668 4.836911 45 1 0 -0.251068 10.115337 6.147005 46 1 0 -0.490838 6.496995 3.635828 47 1 0 -2.265883 6.520291 3.637777 48 1 0 -1.371860 7.427844 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928104 0.000000 3 F 8.717720 5.423023 0.000000 4 O 4.638674 4.246593 4.795969 0.000000 5 N 5.447389 3.883071 5.609924 2.853079 0.000000 6 N 5.940217 5.185099 6.193207 3.086297 1.350518 7 N 7.633319 5.323916 5.678405 4.517532 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385841 9 N 9.349136 12.699269 13.139698 9.010129 10.180065 10 C 7.220190 5.842975 6.181319 4.074873 2.083277 11 C 6.595782 4.016536 5.282747 3.828998 1.345632 12 C 4.088692 3.015226 5.833949 2.422633 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879154 2.439889 3.848597 15 C 3.715502 3.808436 5.597349 2.963929 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346921 9.525771 4.976484 5.928285 18 C 2.543190 6.359247 8.774847 4.071427 5.348610 19 C 8.188744 11.582810 12.240490 7.975550 9.180422 20 C 3.982807 7.642871 9.471023 4.747997 6.061510 21 C 4.699171 8.734766 10.828195 6.070664 7.055315 22 C 6.073734 9.959978 11.623383 6.957544 7.966107 23 C 6.764584 10.225697 11.202767 6.762265 8.013314 24 C 6.297179 9.316237 9.897179 5.605866 7.153501 25 C 4.981853 7.996975 8.961034 4.468031 6.129945 26 C 5.268147 2.374805 3.627136 2.359971 3.017738 27 C 6.424998 3.624294 2.348533 2.650550 3.665888 28 C 7.595488 4.078087 1.344938 4.036190 4.683284 29 C 7.844375 3.617332 2.353043 4.949958 5.155231 30 C 6.932241 2.343675 3.610296 4.800116 4.714084 31 C 5.611861 1.354363 4.068912 3.688246 3.681710 32 H 8.008384 6.917928 6.820422 4.797002 3.125481 33 H 6.775825 3.409998 5.106970 4.323280 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251776 35 H 2.846025 2.293182 6.231764 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040248 6.851785 37 H 4.423349 8.746796 11.359959 6.573370 7.305146 38 H 6.769945 10.822357 12.672218 7.978565 8.813880 39 H 7.122435 9.754816 9.733808 5.794070 7.481580 40 H 4.926481 7.376906 7.951146 3.621203 5.633990 41 H 6.560884 4.513687 2.589484 2.251416 3.783338 42 H 8.877831 4.504662 2.597954 5.994367 6.124661 43 H 7.374782 2.555546 4.510125 5.769686 5.443076 44 H 4.150145 2.316541 6.160255 3.362021 2.072115 45 H 3.497728 3.846414 6.772708 2.720715 2.044752 46 H 4.208340 4.651577 5.471086 2.631257 5.190632 47 H 3.463401 4.388635 6.572767 3.946068 5.962720 48 H 4.611383 3.467148 4.882054 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454153 6.447355 0.000000 9 N 9.196282 11.292770 7.632421 0.000000 10 C 1.321811 1.358183 5.751497 9.978765 0.000000 11 C 2.203508 1.322465 5.677491 11.358531 2.087324 12 C 2.435165 3.603378 3.376510 10.048974 3.474087 13 C 3.297627 4.423120 2.970254 10.011173 4.295850 14 C 4.612385 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946215 3.172091 10.364851 6.793018 16 C 4.719083 6.438230 1.305107 8.894049 5.992581 17 C 6.040681 8.045476 2.306748 7.760500 7.356301 18 C 5.254924 7.380236 1.378678 6.862403 6.562650 19 C 8.263147 10.416499 6.486573 1.163234 9.130070 20 C 5.645782 7.885268 2.462908 5.393073 6.872462 21 C 6.558028 8.809365 3.732677 4.832399 7.739414 22 C 7.283220 9.535007 4.877867 3.510335 8.358329 23 C 7.209288 9.425710 5.089825 2.592202 8.194196 24 C 6.387359 8.565300 4.252129 3.510752 7.376130 25 C 5.554320 7.757568 2.871241 4.833405 6.675264 26 C 4.022049 4.382244 4.426712 11.344536 4.658229 27 C 4.395716 4.503181 5.181386 11.507769 4.786485 28 C 5.481066 5.080229 6.530859 12.820561 5.633223 29 C 6.173700 5.529233 7.207712 13.914083 6.303725 30 C 5.914347 5.426702 6.690327 13.789428 6.206307 31 C 4.907507 4.872141 5.365872 12.571369 5.432733 32 H 2.101094 2.151207 6.372860 9.687424 1.081956 33 H 3.232378 2.149390 6.170388 12.301040 3.147187 34 H 3.264261 5.060653 1.905896 8.162668 4.412965 35 H 5.086832 6.130628 3.322062 10.947667 6.144325 36 H 6.910971 8.933570 3.350828 7.717502 8.209987 37 H 6.925024 9.127040 4.073599 5.635909 8.128666 38 H 8.113124 10.343788 5.835927 3.493379 9.155686 39 H 6.647436 8.716699 4.891948 3.494457 7.518345 40 H 5.144506 7.245141 2.525585 5.647239 6.243898 41 H 4.187513 4.578683 4.923089 10.697835 4.595484 42 H 7.121485 6.255972 8.280706 14.914973 7.129220 43 H 6.711358 6.091844 7.452588 14.704125 6.973335 44 H 3.263083 3.954709 4.085548 10.978416 4.118128 45 H 2.526079 4.187406 2.767281 9.223272 3.753213 46 H 5.648329 6.986841 2.989975 9.638044 6.684660 47 H 6.643144 7.932915 3.470420 10.546634 7.753329 48 H 6.086305 6.954972 4.179108 11.326751 6.993504 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393561 1.554151 0.000000 14 C 4.798810 2.543742 1.566094 0.000000 15 C 5.901539 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214766 4.789607 4.817592 3.915573 4.672447 18 C 6.681894 4.387868 4.269909 3.670713 4.346584 19 C 10.396052 8.971875 8.927515 8.919752 9.263271 20 C 7.401562 5.369094 5.282516 4.933462 5.478186 21 C 8.388083 6.412018 6.528093 6.146237 6.768948 22 C 9.270458 7.492081 7.594624 7.344524 7.885109 23 C 9.277124 7.683348 7.628590 7.543235 7.934191 24 C 8.395048 6.839666 6.597500 6.598948 6.872916 25 C 7.416389 5.641224 5.342338 5.236994 5.562474 26 C 3.319584 2.518513 1.525002 2.538037 2.997854 27 C 3.753808 3.588188 2.534659 3.622757 3.664211 28 C 4.417591 4.729977 3.809727 4.770055 4.655048 29 C 4.715405 5.090299 4.354601 5.125925 5.093125 30 C 4.371147 4.400294 3.851730 4.424434 4.633796 31 C 3.675130 3.114059 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638134 7.643813 33 H 1.081053 2.858480 3.602574 4.874221 5.926032 34 H 4.417093 2.666546 1.923658 2.469575 3.064863 35 H 4.905215 2.735920 2.168879 1.093349 2.154189 36 H 8.131768 5.747497 5.876881 4.951727 5.671575 37 H 8.626707 6.565179 6.820560 6.312869 7.046641 38 H 10.105446 8.352828 8.556169 8.275199 8.863433 39 H 8.648170 7.296782 6.938579 7.074612 7.214795 40 H 6.871212 5.155247 4.626766 4.613641 4.791281 41 H 4.049893 3.829038 2.726348 3.862649 3.817542 42 H 5.548067 6.138614 5.438495 6.176472 6.056381 43 H 5.011831 5.081147 4.701149 5.099716 5.346151 44 H 2.716420 1.091080 2.189687 2.810762 4.223003 45 H 3.299290 1.091271 2.177345 2.733163 4.179259 46 H 6.092714 4.227579 2.788826 2.170513 1.092475 47 H 6.849813 4.710394 3.514986 2.171188 1.092970 48 H 5.883198 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722640 3.028462 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162002 3.764153 2.486931 3.718282 1.402677 26 C 3.865284 6.247863 5.755892 10.289685 6.762627 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553128 12.906217 9.546101 30 C 5.875525 8.224673 7.967879 12.730213 9.097206 31 C 4.534458 6.863065 6.616157 11.491183 7.769880 32 H 6.779092 7.959111 7.076868 8.932374 7.177169 33 H 5.731350 7.622714 7.225773 11.308409 8.093555 34 H 2.422300 4.171971 3.156874 7.099373 3.771112 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940788 37 H 4.828989 2.741353 2.729880 4.583012 2.163436 38 H 6.866341 5.069025 4.648033 2.675585 3.408045 39 H 6.187515 5.883573 4.634031 2.675963 3.408639 40 H 3.784648 4.035374 2.687914 4.592330 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643341 10.059211 9.629358 13.923133 10.616101 43 H 6.521971 8.787882 8.672034 13.626735 9.876213 44 H 3.379338 5.139169 5.008488 9.884918 6.130433 45 H 2.556997 3.927580 3.540482 8.132494 4.485910 46 H 2.766967 4.795888 4.187356 8.573600 5.083721 47 H 2.690367 4.482024 4.395352 9.436031 5.582102 48 H 3.436368 5.706799 5.403094 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036103 9.076945 9.030516 7.921747 6.711688 27 C 8.697522 9.604571 9.358080 8.135699 7.051831 28 C 10.080763 10.987756 10.716411 9.471821 8.412618 29 C 10.846400 11.853074 11.707765 10.517458 9.376812 30 C 10.332239 11.439095 11.456816 10.361063 9.131146 31 C 8.978962 10.109845 10.189426 9.146385 7.884605 32 H 7.953418 8.405630 8.137948 7.374123 6.863306 33 H 9.106187 10.073671 10.139017 9.241041 8.182238 34 H 5.102343 5.998098 5.845657 4.729256 3.534876 35 H 6.804449 8.074370 8.403125 7.546236 6.171273 36 H 2.932159 4.252794 5.275740 5.289124 4.292073 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246796 9.039213 8.661635 7.387489 6.404953 42 H 11.923443 12.919003 12.744599 11.533575 10.414940 43 H 11.065233 12.224286 12.324732 11.274509 10.011870 44 H 7.094954 8.253690 8.566954 7.790824 6.554458 45 H 5.426298 6.526795 6.825532 6.107141 4.917420 46 H 6.440454 7.428087 7.307357 6.150517 4.919923 47 H 6.779499 7.936370 8.091963 7.127359 5.814959 48 H 7.831838 8.934885 8.934872 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626038 5.614272 6.433275 7.194612 7.204515 33 H 3.176274 3.711878 4.125797 4.112249 3.624206 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340598 9.143459 10.514105 11.166343 10.527687 38 H 10.055291 10.628595 12.014158 12.850224 12.390135 39 H 8.143765 8.172655 9.454010 10.591802 10.577427 40 H 5.892783 6.116253 7.454013 8.466864 8.313119 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996658 4.060849 45 H 3.463082 4.490853 5.717365 6.142740 5.438349 46 H 3.324177 3.653332 4.731675 5.436121 5.219455 47 H 4.007229 4.726322 5.636799 5.956637 5.402027 48 H 2.666368 3.192229 3.926179 4.231801 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469453 0.000000 33 H 3.117032 4.163293 0.000000 34 H 4.434857 5.044005 4.993928 0.000000 35 H 2.835624 7.123659 4.774174 3.473888 0.000000 36 H 7.861272 8.764080 8.543544 5.214781 5.207965 37 H 9.150647 8.408860 9.278487 5.630709 6.818252 38 H 11.044632 9.160910 10.911529 7.021593 8.942631 39 H 9.440456 7.427840 9.520311 5.018662 8.083983 40 H 7.126347 6.498482 7.599616 2.751370 5.630528 41 H 3.369672 5.279351 4.275027 3.172778 4.523958 42 H 3.390752 7.975488 4.879317 6.933501 6.066878 43 H 2.136528 7.992455 4.119444 6.556797 4.579393 44 H 2.813767 5.156422 2.672542 3.645168 2.555731 45 H 4.109711 4.603855 3.784607 2.558799 3.023234 46 H 4.246722 7.427924 6.272318 2.645042 3.063049 47 H 4.425811 8.602357 6.839894 3.872952 2.511968 48 H 3.061886 7.887113 5.750233 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312091 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303056 4.960268 4.307108 0.000000 40 H 4.764330 4.301391 4.959175 2.472164 0.000000 41 H 8.207376 8.803440 10.084962 7.322847 5.424616 42 H 11.096205 12.249382 13.921541 11.566285 9.484641 43 H 9.735224 11.177745 13.144252 11.542865 9.235223 44 H 6.030022 7.106989 9.060945 8.305957 6.113283 45 H 4.832916 5.529087 7.345072 6.678264 4.606687 46 H 5.806801 6.876026 8.452953 6.377245 4.041473 47 H 5.372135 6.964917 8.864998 7.546069 5.158733 48 H 6.702953 8.111821 9.923880 8.087081 5.702597 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997108 4.539374 0.000000 45 H 4.566425 7.202120 6.090174 1.771737 0.000000 46 H 3.494471 6.390172 6.053967 4.766587 4.410885 47 H 4.896048 6.869607 5.980934 4.904256 4.824941 48 H 3.557449 5.127815 4.538181 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527514845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000030 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2818 2697. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000056 0.000000804 0.000000354 2 9 0.000000277 0.000001145 0.000000693 3 9 -0.000000538 0.000000300 -0.000000163 4 8 -0.000000132 -0.000000023 -0.000000360 5 7 0.000000758 -0.000000042 0.000000107 6 7 0.000001025 -0.000000702 0.000000410 7 7 0.000000859 -0.000000650 0.000000207 8 7 -0.000000361 0.000000133 -0.000000094 9 7 -0.000000468 -0.000002065 -0.000001249 10 6 0.000000958 -0.000000927 0.000000170 11 6 0.000001053 0.000000082 0.000000530 12 6 0.000000501 -0.000000022 0.000000333 13 6 0.000000103 0.000000460 0.000000143 14 6 -0.000000210 0.000000623 0.000000256 15 6 -0.000000678 0.000000806 0.000000030 16 6 -0.000000009 0.000000456 0.000000072 17 6 0.000000029 0.000000389 0.000000071 18 6 -0.000000093 -0.000000133 0.000000119 19 6 -0.000000114 -0.000001890 -0.000000789 20 6 -0.000000182 -0.000000436 -0.000000262 21 6 -0.000000027 -0.000000595 -0.000000436 22 6 -0.000000062 -0.000000999 -0.000000547 23 6 -0.000000435 -0.000001249 -0.000000772 24 6 -0.000000534 -0.000001145 -0.000000945 25 6 -0.000000413 -0.000000750 -0.000000522 26 6 0.000000002 0.000000498 0.000000258 27 6 -0.000000223 0.000000316 -0.000000038 28 6 -0.000000344 0.000000464 0.000000139 29 6 -0.000000141 0.000000900 0.000000304 30 6 0.000000084 0.000001096 0.000000480 31 6 0.000000085 0.000000953 0.000000490 32 1 0.000001102 -0.000001204 0.000000030 33 1 0.000000999 0.000000146 0.000000668 34 1 -0.000000262 -0.000000196 0.000000025 35 1 -0.000000047 0.000001019 0.000000425 36 1 0.000000098 0.000000339 0.000000221 37 1 0.000000185 -0.000000375 -0.000000094 38 1 0.000000094 -0.000001144 -0.000000470 39 1 -0.000000631 -0.000001417 -0.000000967 40 1 -0.000000569 -0.000000654 -0.000000590 41 1 -0.000000381 0.000000017 -0.000000206 42 1 -0.000000210 0.000001006 0.000000370 43 1 0.000000165 0.000001408 0.000000754 44 1 0.000000690 0.000000502 0.000000543 45 1 0.000000577 0.000000097 0.000000421 46 1 -0.000000884 0.000000563 -0.000000226 47 1 -0.000000878 0.000001071 0.000000032 48 1 -0.000000762 0.000001029 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000631 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 0.000000061 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= -1.96D-11 DEPred=-2.32D-11 R= 8.42D-01 Trust test= 8.42D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00268 0.00303 0.00404 0.00487 Eigenvalues --- 0.00803 0.00946 0.01204 0.01413 0.01625 Eigenvalues --- 0.01798 0.01919 0.02039 0.02069 0.02083 Eigenvalues --- 0.02128 0.02141 0.02169 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02226 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02400 Eigenvalues --- 0.02485 0.02508 0.03123 0.04623 0.04645 Eigenvalues --- 0.04921 0.05114 0.05440 0.05541 0.05582 Eigenvalues --- 0.05730 0.06007 0.06622 0.06730 0.07114 Eigenvalues --- 0.07417 0.08529 0.08570 0.09846 0.12602 Eigenvalues --- 0.14971 0.15555 0.15811 0.15878 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16110 0.16165 0.16859 0.18454 Eigenvalues --- 0.18899 0.19313 0.20765 0.22020 0.22156 Eigenvalues --- 0.22435 0.22947 0.23131 0.23375 0.23878 Eigenvalues --- 0.24060 0.24628 0.24759 0.24867 0.24964 Eigenvalues --- 0.25087 0.25149 0.25802 0.26080 0.26880 Eigenvalues --- 0.27464 0.29251 0.29442 0.29647 0.31156 Eigenvalues --- 0.32376 0.33431 0.34443 0.34493 0.34527 Eigenvalues --- 0.34611 0.34699 0.34816 0.35276 0.35332 Eigenvalues --- 0.35414 0.35455 0.35470 0.35493 0.35556 Eigenvalues --- 0.35690 0.35947 0.35970 0.36391 0.36727 Eigenvalues --- 0.39814 0.40228 0.40938 0.41771 0.42334 Eigenvalues --- 0.42892 0.44093 0.45367 0.45755 0.46567 Eigenvalues --- 0.46807 0.46817 0.47429 0.47561 0.47935 Eigenvalues --- 0.48036 0.48351 0.49235 0.50790 0.51648 Eigenvalues --- 0.52262 0.53656 0.54232 0.56072 0.59271 Eigenvalues --- 0.63153 0.67580 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.63842866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82680439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55938 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 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D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000039 0.000004 NO Predicted change in Energy=-2.626792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979819 6.699717 2 9 0 -1.992311 10.817542 2.789942 3 9 0 2.392333 9.343757 -0.040612 4 8 0 1.083743 8.428030 4.481595 5 7 0 1.110673 11.215308 5.090257 6 7 0 2.126702 10.941888 5.936913 7 7 0 2.679276 12.653635 4.564463 8 7 0 -0.489480 7.380056 6.492417 9 7 0 3.766418 4.199168 11.971753 10 6 0 3.039802 11.829208 5.581814 11 6 0 1.457592 12.233520 4.281791 12 6 0 -0.109581 10.439130 5.114534 13 6 0 -0.053055 9.196328 4.183066 14 6 0 -1.352612 8.344853 4.380028 15 6 0 -1.370217 7.119797 3.456186 16 6 0 -1.475513 7.895921 5.810563 17 6 0 -2.183668 7.277726 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981141 4.681215 11.261765 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110648 6.362400 10.063649 22 6 0 0.819976 5.786436 10.912740 23 6 0 2.016237 5.273097 10.389650 24 6 0 2.265775 5.345107 9.011978 25 6 0 1.325314 5.920482 8.171768 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284087 1.975300 28 6 0 1.303907 9.708463 0.660227 29 6 0 0.340400 10.492299 0.044442 30 6 0 -0.778136 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998001 11.886380 6.081029 33 1 0 0.798189 12.634447 3.524742 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210773 8.980015 4.144359 36 1 0 -2.733860 7.070152 8.961174 37 1 0 -1.020716 6.775722 10.485749 38 1 0 0.630774 5.739094 11.979698 39 1 0 3.190643 4.948020 8.607392 40 1 0 1.513745 5.969303 7.105194 41 1 0 1.961281 8.671034 2.422529 42 1 0 0.463680 10.805043 -0.986291 43 1 0 -1.564406 11.471544 0.356839 44 1 0 -0.941930 11.087651 4.836919 45 1 0 -0.251063 10.115324 6.147009 46 1 0 -0.490821 6.496986 3.635828 47 1 0 -2.265866 6.520277 3.637770 48 1 0 -1.371840 7.427833 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928093 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447374 3.883062 5.609917 2.853088 0.000000 6 N 5.940216 5.185090 6.193173 3.086292 1.350519 7 N 7.633301 5.323897 5.678410 4.517557 2.192204 8 N 2.556038 5.270971 7.405501 2.759834 4.385852 9 N 9.349134 12.699272 13.139705 9.010133 10.180089 10 C 7.220185 5.842960 6.181292 4.074882 2.083277 11 C 6.595757 4.016520 5.282768 3.829025 1.345632 12 C 4.088673 3.015228 5.833948 2.422634 1.446395 13 C 4.036796 2.886147 4.882737 1.404176 2.500707 14 C 2.848788 3.008618 5.879156 2.439889 3.848598 15 C 3.715513 3.808439 5.597355 2.963926 5.059468 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359242 8.774849 4.071426 5.348610 19 C 8.188743 11.582811 12.240496 7.975554 9.180443 20 C 3.982807 7.642868 9.471026 4.747997 6.061516 21 C 4.699172 8.734745 10.828181 6.070645 7.055280 22 C 6.073735 9.959961 11.623371 6.957529 7.966082 23 C 6.764583 10.225697 11.202771 6.762267 8.013331 24 C 6.297176 9.316253 9.897202 5.605889 7.153560 25 C 4.981849 7.996993 8.961057 4.468057 6.130005 26 C 5.268142 2.374806 3.627136 2.359971 3.017733 27 C 6.424996 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155221 30 C 6.932235 2.343675 3.610296 4.800116 4.714074 31 C 5.611854 1.354363 4.068912 3.688246 3.681701 32 H 8.008386 6.917912 6.820381 4.797007 3.125481 33 H 6.775790 3.409980 5.107023 4.323314 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251789 35 H 2.846023 2.293181 6.231764 3.357417 4.113789 36 H 2.448537 7.257887 10.605625 6.040244 6.851770 37 H 4.423352 8.746757 11.359929 6.573335 7.305072 38 H 6.769947 10.822330 12.672196 7.978541 8.813832 39 H 7.122431 9.754846 9.733847 5.794109 7.481672 40 H 4.926475 7.376941 7.951189 3.621259 5.634093 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124650 43 H 7.374775 2.555546 4.510125 5.769686 5.443064 44 H 4.150113 2.316544 6.160259 3.362021 2.072114 45 H 3.497713 3.846421 6.772704 2.720712 2.044753 46 H 4.208350 4.651580 5.471097 2.631255 5.190636 47 H 3.463418 4.388637 6.572773 3.946067 5.962721 48 H 4.611393 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454171 6.447375 0.000000 9 N 9.196317 11.292823 7.632421 0.000000 10 C 1.321811 1.358183 5.751520 9.978818 0.000000 11 C 2.203509 1.322465 5.677505 11.358566 2.087324 12 C 2.435166 3.603377 3.376509 10.048978 3.474087 13 C 3.297620 4.423128 2.970255 10.011176 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946225 3.172086 10.364844 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992591 17 C 6.040685 8.045465 2.306748 7.760498 7.356303 18 C 5.254938 7.380245 1.378678 6.862403 6.562666 19 C 8.263180 10.416547 6.486573 1.163234 9.130120 20 C 5.645802 7.885288 2.462908 5.393072 6.872488 21 C 6.558003 8.809334 3.732671 4.832399 7.739391 22 C 7.283204 9.534990 4.877863 3.510335 8.358318 23 C 7.209317 9.425750 5.089825 2.592202 8.194239 24 C 6.387435 8.565393 4.252133 3.510752 7.376226 25 C 5.554397 7.757655 2.871246 4.833405 6.675356 26 C 4.022030 4.382244 4.426713 11.344540 4.658215 27 C 4.395688 4.503189 5.181388 11.507774 4.786467 28 C 5.481035 5.080229 6.530862 12.820566 5.633197 29 C 6.173671 5.529222 7.207713 13.914088 6.303697 30 C 5.914324 5.426685 6.690328 13.789432 6.206281 31 C 4.907490 4.872128 5.365872 12.571372 5.432714 32 H 2.101094 2.151207 6.372886 9.687491 1.081956 33 H 3.232378 2.149389 6.170397 12.301070 3.147187 34 H 3.264267 5.060680 1.905898 8.162671 4.412983 35 H 5.086835 6.130624 3.322062 10.947667 6.144324 36 H 6.910974 8.933554 3.350827 7.717497 8.209986 37 H 6.924961 9.126961 4.073589 5.635911 8.128598 38 H 8.113084 10.343740 5.835922 3.493380 9.155645 39 H 6.647547 8.716838 4.891955 3.494457 7.518486 40 H 5.144628 7.245279 2.525595 5.647240 6.244039 41 H 4.187485 4.578701 4.923092 10.697841 4.595471 42 H 7.121455 6.255959 8.280707 14.914978 7.129188 43 H 6.711337 6.091820 7.452588 14.704128 6.973308 44 H 3.263087 3.954703 4.085540 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986859 2.989969 9.638034 6.684666 47 H 6.643144 7.932923 3.470415 10.546625 7.753333 48 H 6.086296 6.954979 4.179104 11.326743 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534457 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481238 17 C 7.214747 4.789589 4.817586 3.915574 4.672454 18 C 6.681894 4.387857 4.269906 3.670712 4.346585 19 C 10.396083 8.971878 8.927518 8.919751 9.263264 20 C 7.401572 5.369088 5.282514 4.933461 5.478184 21 C 8.388046 6.411978 6.528072 6.146230 6.768953 22 C 9.270433 7.492050 7.594607 7.344519 7.885112 23 C 9.277150 7.683348 7.628591 7.543234 7.934185 24 C 8.395121 6.839697 6.597520 6.598952 6.872902 25 C 7.416459 5.641257 5.342361 5.236999 5.562460 26 C 3.319594 2.518513 1.525002 2.538038 2.997857 27 C 3.753828 3.588187 2.534659 3.622759 3.664216 28 C 4.417607 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125926 5.093131 30 C 4.371142 4.400295 3.851730 4.424434 4.633800 31 C 3.675126 3.114060 2.564708 3.127963 3.614698 32 H 3.132323 4.461039 5.220125 6.638138 7.643814 33 H 1.081053 2.858479 3.602592 4.874225 5.926049 34 H 4.417118 2.666546 1.923658 2.469574 3.064858 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131744 5.747477 5.876874 4.951728 5.671585 37 H 8.626625 6.565110 6.820521 6.312856 7.046651 38 H 10.105394 8.352781 8.556142 8.275191 8.863440 39 H 8.648283 7.296836 6.938614 7.074619 7.214775 40 H 6.871330 5.155314 4.626812 4.613650 4.791256 41 H 4.049921 3.829036 2.726348 3.862652 3.817547 42 H 5.548071 6.138614 5.438495 6.176473 6.056387 43 H 5.011819 5.081148 4.701149 5.099716 5.346155 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733167 4.179261 46 H 6.092733 4.227578 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514987 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610838 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028467 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545535 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518405 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546102 30 C 5.875523 8.224668 7.967876 12.730216 9.097205 31 C 4.534456 6.863058 6.616153 11.491186 7.769879 32 H 6.779105 7.959122 7.076891 8.932437 7.177204 33 H 5.731345 7.622685 7.225765 11.308435 8.093557 34 H 2.422300 4.171969 3.156873 7.099376 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741363 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187519 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643342 10.059209 9.629357 13.923137 10.616101 43 H 6.521969 8.787876 8.672030 13.626738 9.876211 44 H 3.379324 5.139140 5.008470 9.884915 6.130419 45 H 2.556995 3.927562 3.540470 8.132491 4.485900 46 H 2.766967 4.795896 4.187356 8.573591 5.083718 47 H 2.690369 4.482038 4.395355 9.436024 5.582102 48 H 3.436368 5.706806 5.403094 10.241337 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036083 9.076929 9.030518 7.921767 6.711710 27 C 8.697505 9.604557 9.358084 8.135721 7.051855 28 C 10.080746 10.987743 10.716415 9.471843 8.412640 29 C 10.846383 11.853060 11.707767 10.517478 9.376833 30 C 10.332220 11.439079 11.456817 10.361082 9.131165 31 C 8.978942 10.109829 10.189427 9.146403 7.884624 32 H 7.953403 8.405628 8.138004 7.374233 6.863409 33 H 9.106144 10.073640 10.139037 9.241106 8.182300 34 H 5.102326 5.998085 5.845659 4.729276 3.534901 35 H 6.804442 8.074364 8.403125 7.546241 6.171279 36 H 2.932167 4.252798 5.275734 5.289113 4.292062 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246781 9.039201 8.661640 7.387512 6.404978 42 H 11.923426 12.918989 12.744602 11.533595 10.414960 43 H 11.065213 12.224270 12.324733 11.274527 10.011888 44 H 7.094909 8.253653 8.566948 7.790847 6.554483 45 H 5.426253 6.526759 6.825527 6.107168 4.917450 46 H 6.440460 7.428089 7.307349 6.150499 4.919904 47 H 6.779514 7.936381 8.091956 7.127336 5.814935 48 H 7.831840 8.934885 8.934865 7.822091 6.539880 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626019 5.614245 6.433239 7.194574 7.204484 33 H 3.176301 3.711923 4.125843 4.112281 3.624219 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340562 9.143426 10.514072 11.166309 10.527651 38 H 10.055265 10.628571 12.014134 12.850199 12.390109 39 H 8.143800 8.172693 9.454047 10.591837 10.577461 40 H 5.892826 6.116298 7.454056 8.466903 8.313156 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746290 3.997791 4.938694 4.996664 4.060855 45 H 3.463082 4.490850 5.717363 6.142741 5.438352 46 H 3.324182 3.653340 4.731684 5.436130 5.219462 47 H 4.007232 4.726326 5.636805 5.956642 5.402031 48 H 2.666371 3.192233 3.926184 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469431 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044022 4.993956 0.000000 35 H 2.835622 7.123660 4.774165 3.473888 0.000000 36 H 7.861265 8.764088 8.543508 5.214778 5.207965 37 H 9.150609 8.408799 9.278399 5.630678 6.818238 38 H 11.044605 9.160876 10.911471 7.021572 8.942623 39 H 9.440489 7.427999 9.520416 5.018697 8.083993 40 H 7.126385 6.498634 7.599723 2.751426 5.630539 41 H 3.369672 5.279328 4.275078 3.172778 4.523959 42 H 3.390752 7.975445 4.879348 6.933501 6.066877 43 H 2.136528 7.992423 4.119443 6.556798 4.579391 44 H 2.813772 5.156423 2.672527 3.645166 2.555725 45 H 4.109715 4.603861 3.784599 2.558795 3.023243 46 H 4.246727 7.427927 6.272345 2.645036 3.063049 47 H 4.425814 8.602361 6.839903 3.872949 2.511967 48 H 3.061891 7.887105 5.750253 3.740993 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312117 0.000000 38 H 4.712109 2.456400 0.000000 39 H 6.303042 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803410 10.084939 7.322888 5.424665 42 H 11.096203 12.249349 13.921517 11.566321 9.484679 43 H 9.735217 11.177709 13.144226 11.542898 9.235257 44 H 6.029990 7.106913 9.060891 8.306003 6.113337 45 H 4.832895 5.529012 7.345018 6.678313 4.606751 46 H 5.806810 6.876038 8.452961 6.377218 4.041440 47 H 5.372151 6.964946 8.865018 7.546034 5.158688 48 H 6.702962 8.111827 9.923884 8.087065 5.702577 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483074 5.997114 4.539380 0.000000 45 H 4.566420 7.202120 6.090179 1.771737 0.000000 46 H 3.494479 6.390180 6.053973 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904250 4.824943 48 H 3.557451 5.127822 4.538187 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1523925095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000031 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2421 2241. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000087 0.000000738 0.000000487 2 9 0.000000391 0.000001108 0.000000685 3 9 -0.000000468 0.000000253 -0.000000186 4 8 -0.000000073 -0.000000131 -0.000000168 5 7 0.000000617 -0.000000301 0.000000465 6 7 0.000000747 -0.000000536 0.000000112 7 7 0.000001395 -0.000000603 0.000000457 8 7 -0.000000099 0.000000083 -0.000000197 9 7 -0.000000412 -0.000002103 -0.000001200 10 6 0.000000990 -0.000000718 0.000000038 11 6 0.000000910 -0.000000250 0.000000471 12 6 0.000000612 0.000000232 0.000000304 13 6 -0.000000033 0.000000392 0.000000175 14 6 -0.000000226 0.000000563 0.000000182 15 6 -0.000000733 0.000000926 0.000000032 16 6 -0.000000220 0.000000536 0.000000199 17 6 -0.000000114 0.000000401 0.000000085 18 6 -0.000000163 -0.000000010 0.000000009 19 6 -0.000000387 -0.000001692 -0.000001036 20 6 -0.000000162 -0.000000467 -0.000000394 21 6 -0.000000035 -0.000000615 -0.000000253 22 6 -0.000000044 -0.000001077 -0.000000521 23 6 -0.000000241 -0.000001361 -0.000000731 24 6 -0.000000450 -0.000001148 -0.000000721 25 6 -0.000000415 -0.000000713 -0.000000594 26 6 -0.000000056 0.000000523 0.000000200 27 6 -0.000000227 0.000000281 0.000000017 28 6 -0.000000404 0.000000548 0.000000052 29 6 -0.000000116 0.000000860 0.000000309 30 6 0.000000052 0.000001083 0.000000607 31 6 0.000000011 0.000000962 0.000000470 32 1 0.000001075 -0.000001220 0.000000029 33 1 0.000000929 0.000000232 0.000000550 34 1 -0.000000182 -0.000000179 -0.000000093 35 1 -0.000000036 0.000001009 0.000000428 36 1 0.000000027 0.000000349 0.000000171 37 1 0.000000174 -0.000000443 -0.000000085 38 1 0.000000051 -0.000001161 -0.000000499 39 1 -0.000000638 -0.000001364 -0.000000994 40 1 -0.000000519 -0.000000621 -0.000000579 41 1 -0.000000395 0.000000001 -0.000000188 42 1 -0.000000214 0.000001016 0.000000354 43 1 0.000000178 0.000001410 0.000000741 44 1 0.000000688 0.000000500 0.000000629 45 1 0.000000573 0.000000068 0.000000320 46 1 -0.000000844 0.000000548 -0.000000206 47 1 -0.000000846 0.000001084 0.000000027 48 1 -0.000000755 0.000001008 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000042 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= -8.19D-12 DEPred=-2.63D-11 R= 3.12D-01 Trust test= 3.12D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00258 0.00306 0.00403 0.00507 Eigenvalues --- 0.00798 0.00943 0.01192 0.01420 0.01623 Eigenvalues --- 0.01798 0.01919 0.02038 0.02069 0.02083 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02226 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02398 Eigenvalues --- 0.02485 0.02507 0.03120 0.04625 0.04640 Eigenvalues --- 0.04894 0.05107 0.05447 0.05541 0.05581 Eigenvalues --- 0.05741 0.05988 0.06599 0.06732 0.07120 Eigenvalues --- 0.07418 0.08529 0.08573 0.09835 0.12602 Eigenvalues --- 0.14958 0.15552 0.15802 0.15875 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16109 0.16171 0.16869 0.18401 Eigenvalues --- 0.18877 0.19323 0.20697 0.22013 0.22106 Eigenvalues --- 0.22389 0.22944 0.23108 0.23383 0.23882 Eigenvalues --- 0.24057 0.24627 0.24757 0.24865 0.24966 Eigenvalues --- 0.25085 0.25156 0.25807 0.26081 0.26882 Eigenvalues --- 0.27456 0.29280 0.29443 0.29643 0.31165 Eigenvalues --- 0.32370 0.33442 0.34430 0.34487 0.34524 Eigenvalues --- 0.34596 0.34698 0.34815 0.35273 0.35331 Eigenvalues --- 0.35414 0.35454 0.35470 0.35493 0.35558 Eigenvalues --- 0.35688 0.35958 0.35978 0.36384 0.36730 Eigenvalues --- 0.39804 0.40225 0.40892 0.41768 0.42331 Eigenvalues --- 0.42879 0.44070 0.45366 0.45739 0.46570 Eigenvalues --- 0.46782 0.46816 0.47423 0.47573 0.47941 Eigenvalues --- 0.48037 0.48373 0.49200 0.50757 0.51600 Eigenvalues --- 0.52202 0.53647 0.54222 0.56085 0.59254 Eigenvalues --- 0.63198 0.67542 1.25913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.15484804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87526593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55938 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07539 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 -0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11672 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81914 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11457 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55339 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58366 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00002 -0.00002 1.55609 D18 -0.59003 -0.00000 0.00000 -0.00002 -0.00002 -0.59005 D19 -2.62841 -0.00000 0.00000 -0.00002 -0.00002 -2.62843 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00001 0.00001 -3.12394 D28 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 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0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.326508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817550 2.789943 3 9 0 2.392320 9.343744 -0.040618 4 8 0 1.083738 8.428031 4.481594 5 7 0 1.110682 11.215302 5.090258 6 7 0 2.126698 10.941883 5.936931 7 7 0 2.679309 12.653601 4.564461 8 7 0 -0.489482 7.380065 6.492420 9 7 0 3.766430 4.199190 11.971753 10 6 0 3.039813 11.829186 5.581829 11 6 0 1.457623 12.233496 4.281780 12 6 0 -0.109579 10.439135 5.114532 13 6 0 -0.053059 9.196332 4.183066 14 6 0 -1.352617 8.344861 4.380031 15 6 0 -1.370229 7.119805 3.456188 16 6 0 -1.475517 7.895927 5.810565 17 6 0 -2.183674 7.277717 8.054574 18 6 0 -0.864121 7.030265 7.772279 19 6 0 2.981150 4.681233 11.261765 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110668 6.362360 10.063644 22 6 0 0.819959 5.786401 10.912734 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265800 5.345161 9.011983 25 6 0 1.325335 5.920530 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284081 1.975297 28 6 0 1.303898 9.708455 0.660223 29 6 0 0.340392 10.492294 0.044439 30 6 0 -0.778141 10.860162 0.785750 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886354 6.081055 33 1 0 0.798235 12.634420 3.524718 34 1 0 0.897259 7.979437 5.330464 35 1 0 -2.210778 8.980026 4.144365 36 1 0 -2.733867 7.070138 8.961170 37 1 0 -1.020754 6.775644 10.485741 38 1 0 0.630741 5.739026 11.979688 39 1 0 3.190684 4.948110 8.607401 40 1 0 1.513782 5.969383 7.105204 41 1 0 1.961271 8.671026 2.422525 42 1 0 0.463671 10.805036 -0.986295 43 1 0 -1.564409 11.471547 0.356838 44 1 0 -0.941922 11.087663 4.836913 45 1 0 -0.251068 10.115332 6.147007 46 1 0 -0.490834 6.496992 3.635827 47 1 0 -2.265879 6.520287 3.637774 48 1 0 -1.371855 7.427842 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447385 3.883069 5.609922 2.853081 0.000000 6 N 5.940217 5.185097 6.193198 3.086295 1.350519 7 N 7.633314 5.323912 5.678404 4.517539 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349135 12.699269 13.139699 9.010129 10.180068 10 C 7.220189 5.842972 6.181310 4.074875 2.083277 11 C 6.595776 4.016532 5.282751 3.829005 1.345632 12 C 4.088687 3.015227 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879155 2.439889 3.848597 15 C 3.715505 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928281 18 C 2.543190 6.359246 8.774848 4.071426 5.348609 19 C 8.188744 11.582809 12.240490 7.975550 9.180425 20 C 3.982807 7.642870 9.471024 4.747996 6.061510 21 C 4.699171 8.734759 10.828191 6.070658 7.055303 22 C 6.073735 9.959972 11.623379 6.957539 7.966097 23 C 6.764584 10.225696 11.202767 6.762265 8.013316 24 C 6.297178 9.316241 9.897185 5.605871 7.153515 25 C 4.981852 7.996979 8.961040 4.468038 6.129961 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595488 4.078087 1.344938 4.036190 4.683282 29 C 7.844374 3.617332 2.353043 4.949958 5.155228 30 C 6.932240 2.343675 3.610296 4.800116 4.714082 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917924 6.820409 4.797003 3.125481 33 H 6.775816 3.409994 5.106984 4.323289 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257894 10.605624 6.040247 6.851780 37 H 4.423350 8.746784 11.359950 6.573359 7.305122 38 H 6.769945 10.822349 12.672211 7.978557 8.813864 39 H 7.122434 9.754824 9.733818 5.794080 7.481604 40 H 4.926479 7.376916 7.951158 3.621218 5.634018 41 H 6.560885 4.513687 2.589484 2.251416 3.783337 42 H 8.877831 4.504662 2.597954 5.994367 6.124658 43 H 7.374780 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316542 6.160255 3.362021 2.072115 45 H 3.497724 3.846416 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463406 4.388635 6.572769 3.946068 5.962720 48 H 4.611386 3.467148 4.882057 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196288 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751502 9.978775 0.000000 11 C 2.203508 1.322465 5.677494 11.358536 2.087324 12 C 2.435165 3.603378 3.376509 10.048973 3.474087 13 C 3.297625 4.423122 2.970254 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743767 6.946217 3.172090 10.364850 6.793018 16 C 4.719085 6.438231 1.305107 8.894049 5.992583 17 C 6.040681 8.045472 2.306748 7.760500 7.356300 18 C 5.254927 7.380237 1.378678 6.862403 6.562653 19 C 8.263152 10.416508 6.486573 1.163234 9.130079 20 C 5.645786 7.885271 2.462908 5.393073 6.872467 21 C 6.558018 8.809353 3.732675 4.832399 7.739404 22 C 7.283212 9.534998 4.877866 3.510335 8.358322 23 C 7.209292 9.425717 5.089825 2.592202 8.194204 24 C 6.387378 8.565322 4.252130 3.510752 7.376154 25 C 5.554339 7.757590 2.871242 4.833405 6.675288 26 C 4.022044 4.382244 4.426712 11.344535 4.658225 27 C 4.395708 4.503182 5.181387 11.507769 4.786479 28 C 5.481057 5.080228 6.530860 12.820561 5.633215 29 C 6.173692 5.529229 7.207712 13.914083 6.303717 30 C 5.914341 5.426697 6.690327 13.789428 6.206300 31 C 4.907503 4.872138 5.365872 12.571368 5.432728 32 H 2.101094 2.151207 6.372865 9.687437 1.081956 33 H 3.232378 2.149390 6.170390 12.301045 3.147187 34 H 3.264262 5.060659 1.905896 8.162667 4.412969 35 H 5.086833 6.130627 3.322062 10.947667 6.144325 36 H 6.910971 8.933565 3.350827 7.717501 8.209986 37 H 6.925003 9.127015 4.073597 5.635910 8.128643 38 H 8.113108 10.343770 5.835925 3.493380 9.155670 39 H 6.647465 8.716735 4.891950 3.494457 7.518381 40 H 5.144539 7.245178 2.525588 5.647239 6.243936 41 H 4.187505 4.578686 4.923090 10.697835 4.595479 42 H 7.121477 6.255967 8.280706 14.914973 7.129210 43 H 6.711352 6.091838 7.452588 14.704125 6.973328 44 H 3.263085 3.954707 4.085546 10.978414 4.118128 45 H 2.526081 4.187406 2.767280 9.223270 3.753214 46 H 5.648327 6.986845 2.989974 9.638043 6.684661 47 H 6.643144 7.932917 3.470419 10.546633 7.753330 48 H 6.086303 6.954973 4.179108 11.326750 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214760 4.789602 4.817590 3.915574 4.672449 18 C 6.681893 4.387864 4.269908 3.670713 4.346585 19 C 10.396057 8.971874 8.927515 8.919752 9.263270 20 C 7.401563 5.369091 5.282515 4.933461 5.478186 21 C 8.388070 6.412005 6.528086 6.146235 6.768950 22 C 9.270447 7.492071 7.594618 7.344523 7.885111 23 C 9.277128 7.683347 7.628589 7.543235 7.934190 24 C 8.395066 6.839673 6.597505 6.598949 6.872913 25 C 7.416407 5.641232 5.342344 5.236995 5.562470 26 C 3.319587 2.518513 1.525002 2.538038 2.997854 27 C 3.753813 3.588187 2.534659 3.622758 3.664213 28 C 4.417595 4.729976 3.809727 4.770056 4.655050 29 C 4.715406 5.090298 4.354601 5.125925 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114059 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643813 33 H 1.081054 2.858480 3.602579 4.874222 5.926037 34 H 4.417099 2.666546 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131761 5.747491 5.876879 4.951727 5.671578 37 H 8.626681 6.565158 6.820548 6.312865 7.046644 38 H 10.105428 8.352813 8.556160 8.275197 8.863436 39 H 8.648199 7.296796 6.938588 7.074614 7.214790 40 H 6.871244 5.155266 4.626779 4.613643 4.791274 41 H 4.049899 3.829037 2.726348 3.862650 3.817544 42 H 5.548067 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081147 4.701149 5.099716 5.346151 44 H 2.716418 1.091080 2.189687 2.810761 4.223002 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171188 1.092970 48 H 5.883200 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028464 2.502827 3.717663 1.403255 22 C 5.979250 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206758 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224672 7.967878 12.730213 9.097205 31 C 4.534457 6.863063 6.616155 11.491183 7.769879 32 H 6.779095 7.959113 7.076872 8.932386 7.177176 33 H 5.731349 7.622706 7.225770 11.308413 8.093554 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741356 2.729880 4.583013 2.163436 38 H 6.866340 5.069026 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896695 42 H 7.643341 10.059211 9.629358 13.923133 10.616100 43 H 6.521971 8.787880 8.672033 13.626735 9.876212 44 H 3.379334 5.139161 5.008483 9.884916 6.130428 45 H 2.556996 3.927574 3.540478 8.132492 4.485906 46 H 2.766967 4.795891 4.187357 8.573599 5.083721 47 H 2.690368 4.482028 4.395353 9.436031 5.582103 48 H 3.436368 5.706801 5.403095 10.241343 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036097 9.076939 9.030516 7.921752 6.711694 27 C 8.697516 9.604566 9.358080 8.135705 7.051838 28 C 10.080757 10.987752 10.716411 9.471826 8.412623 29 C 10.846394 11.853069 11.707764 10.517463 9.376818 30 C 10.332233 11.439089 11.456815 10.361068 9.131151 31 C 8.978956 10.109840 10.189425 9.146389 7.884610 32 H 7.953410 8.405625 8.137959 7.374150 6.863332 33 H 9.106173 10.073659 10.139020 9.241057 8.182254 34 H 5.102338 5.998093 5.845656 4.729260 3.534882 35 H 6.804446 8.074368 8.403125 7.546237 6.171274 36 H 2.932162 4.252795 5.275739 5.289121 4.292070 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246791 9.039209 8.661635 7.387495 6.404959 42 H 11.923438 12.918998 12.744599 11.533580 10.414945 43 H 11.065226 12.224281 12.324732 11.274513 10.011875 44 H 7.094940 8.253678 8.566951 7.790829 6.554465 45 H 5.426284 6.526783 6.825529 6.107148 4.917428 46 H 6.440457 7.428089 7.307356 6.150513 4.919918 47 H 6.779504 7.936374 8.091962 7.127353 5.814953 48 H 7.831839 8.934886 8.934871 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626033 5.614264 6.433264 7.194601 7.204506 33 H 3.176281 3.711889 4.125808 4.112258 3.624210 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600519 10.033459 9.220988 37 H 8.340587 9.143448 10.514095 11.166333 10.527676 38 H 10.055283 10.628587 12.014150 12.850216 12.390126 39 H 8.143774 8.172665 9.454020 10.591811 10.577436 40 H 5.892795 6.116265 7.454025 8.466875 8.313129 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324178 3.653334 4.731677 5.436123 5.219456 47 H 4.007230 4.726323 5.636801 5.956638 5.402028 48 H 2.666369 3.192231 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469447 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044009 4.993935 0.000000 35 H 2.835623 7.123659 4.774172 3.473888 0.000000 36 H 7.861270 8.764081 8.543534 5.214780 5.207965 37 H 9.150635 8.408839 9.278460 5.630699 6.818248 38 H 11.044623 9.160895 10.911510 7.021586 8.942628 39 H 9.440465 7.427881 9.520338 5.018671 8.083986 40 H 7.126358 6.498523 7.599645 2.751385 5.630531 41 H 3.369672 5.279343 4.275040 3.172778 4.523959 42 H 3.390752 7.975475 4.879325 6.933501 6.066878 43 H 2.136528 7.992446 4.119444 6.556798 4.579392 44 H 2.813768 5.156423 2.672538 3.645168 2.555729 45 H 4.109712 4.603857 3.784605 2.558798 3.023236 46 H 4.246723 7.427924 6.272325 2.645040 3.063049 47 H 4.425812 8.602358 6.839897 3.872952 2.511968 48 H 3.061887 7.887110 5.750238 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312099 0.000000 38 H 4.712102 2.456398 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764325 4.301390 4.959176 2.472164 0.000000 41 H 8.207377 8.803431 10.084954 7.322858 5.424629 42 H 11.096204 12.249372 13.921533 11.566295 9.484652 43 H 9.735222 11.177734 13.144244 11.542874 9.235232 44 H 6.030013 7.106967 9.060929 8.305969 6.113298 45 H 4.832910 5.529064 7.345055 6.678277 4.606705 46 H 5.806804 6.876030 8.452956 6.377238 4.041464 47 H 5.372140 6.964926 8.865005 7.546060 5.158721 48 H 6.702955 8.111823 9.923882 8.087077 5.702592 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090175 1.771737 0.000000 46 H 3.494473 6.390174 6.053968 4.766586 4.410884 47 H 4.896050 6.869609 5.980934 4.904255 4.824942 48 H 3.557450 5.127817 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527378722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000020 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3052 2485. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000061 0.000000822 0.000000337 2 9 0.000000292 0.000001146 0.000000692 3 9 -0.000000535 0.000000290 -0.000000157 4 8 -0.000000190 -0.000000021 -0.000000225 5 7 0.000000908 -0.000000021 0.000000202 6 7 0.000000856 -0.000000687 0.000000248 7 7 0.000000903 -0.000000527 0.000000157 8 7 -0.000000311 0.000000094 -0.000000006 9 7 -0.000000415 -0.000002097 -0.000001201 10 6 0.000000974 -0.000001001 0.000000275 11 6 0.000000920 -0.000000071 0.000000491 12 6 0.000000544 0.000000094 0.000000367 13 6 0.000000095 0.000000397 0.000000152 14 6 -0.000000200 0.000000661 0.000000224 15 6 -0.000000690 0.000000807 0.000000012 16 6 -0.000000070 0.000000460 0.000000123 17 6 0.000000067 0.000000351 0.000000111 18 6 -0.000000083 -0.000000075 -0.000000035 19 6 -0.000000260 -0.000001804 -0.000000918 20 6 -0.000000196 -0.000000435 -0.000000293 21 6 0.000000010 -0.000000614 -0.000000362 22 6 -0.000000056 -0.000001010 -0.000000530 23 6 -0.000000384 -0.000001267 -0.000000787 24 6 -0.000000512 -0.000001158 -0.000000872 25 6 -0.000000400 -0.000000765 -0.000000518 26 6 -0.000000004 0.000000507 0.000000239 27 6 -0.000000257 0.000000321 -0.000000003 28 6 -0.000000307 0.000000464 0.000000100 29 6 -0.000000161 0.000000897 0.000000306 30 6 0.000000055 0.000001105 0.000000512 31 6 0.000000119 0.000000927 0.000000488 32 1 0.000001150 -0.000001195 0.000000053 33 1 0.000001025 0.000000150 0.000000670 34 1 -0.000000222 -0.000000164 -0.000000090 35 1 -0.000000052 0.000000999 0.000000430 36 1 0.000000066 0.000000345 0.000000219 37 1 0.000000171 -0.000000388 -0.000000093 38 1 0.000000085 -0.000001150 -0.000000492 39 1 -0.000000643 -0.000001397 -0.000000970 40 1 -0.000000557 -0.000000643 -0.000000582 41 1 -0.000000384 0.000000014 -0.000000209 42 1 -0.000000210 0.000001011 0.000000358 43 1 0.000000172 0.000001408 0.000000749 44 1 0.000000690 0.000000482 0.000000572 45 1 0.000000573 0.000000085 0.000000371 46 1 -0.000000882 0.000000558 -0.000000223 47 1 -0.000000873 0.000001074 0.000000035 48 1 -0.000000761 0.000001020 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000041 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= 1.05D-11 DEPred=-1.33D-11 R=-7.88D-01 Trust test=-7.88D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00266 0.00303 0.00403 0.00487 Eigenvalues --- 0.00802 0.00946 0.01204 0.01415 0.01625 Eigenvalues --- 0.01798 0.01920 0.02039 0.02069 0.02083 Eigenvalues --- 0.02128 0.02141 0.02169 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02226 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02399 Eigenvalues --- 0.02485 0.02507 0.03124 0.04624 0.04645 Eigenvalues --- 0.04918 0.05113 0.05441 0.05541 0.05582 Eigenvalues --- 0.05731 0.06008 0.06622 0.06733 0.07116 Eigenvalues --- 0.07418 0.08532 0.08571 0.09848 0.12602 Eigenvalues --- 0.14971 0.15557 0.15810 0.15882 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16112 0.16169 0.16860 0.18462 Eigenvalues --- 0.18904 0.19315 0.20742 0.22019 0.22152 Eigenvalues --- 0.22432 0.22947 0.23132 0.23376 0.23878 Eigenvalues --- 0.24054 0.24629 0.24760 0.24866 0.24965 Eigenvalues --- 0.25087 0.25149 0.25804 0.26089 0.26870 Eigenvalues --- 0.27461 0.29269 0.29443 0.29644 0.31161 Eigenvalues --- 0.32379 0.33436 0.34443 0.34493 0.34525 Eigenvalues --- 0.34611 0.34698 0.34816 0.35287 0.35333 Eigenvalues --- 0.35414 0.35454 0.35471 0.35493 0.35562 Eigenvalues --- 0.35690 0.35951 0.35970 0.36386 0.36738 Eigenvalues --- 0.39811 0.40240 0.40936 0.41772 0.42333 Eigenvalues --- 0.42890 0.44096 0.45367 0.45759 0.46563 Eigenvalues --- 0.46812 0.46818 0.47433 0.47568 0.47942 Eigenvalues --- 0.48044 0.48345 0.49233 0.50753 0.51625 Eigenvalues --- 0.52242 0.53656 0.54220 0.56075 0.59277 Eigenvalues --- 0.63191 0.67575 1.25939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.79399255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83744951D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.141491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979819 6.699718 2 9 0 -1.992311 10.817542 2.789942 3 9 0 2.392332 9.343756 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110673 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936915 7 7 0 2.679278 12.653632 4.564463 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766419 4.199170 11.971753 10 6 0 3.039803 11.829206 5.581816 11 6 0 1.457594 12.233518 4.281790 12 6 0 -0.109581 10.439130 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370218 7.119797 3.456186 16 6 0 -1.475513 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110650 6.362397 10.063649 22 6 0 0.819975 5.786434 10.912739 23 6 0 2.016238 5.273098 10.389649 24 6 0 2.265777 5.345111 9.011978 25 6 0 1.325315 5.920486 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284086 1.975300 28 6 0 1.303907 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886377 6.081032 33 1 0 0.798192 12.634445 3.524741 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070151 8.961174 37 1 0 -1.020718 6.775717 10.485748 38 1 0 0.630772 5.739089 11.979697 39 1 0 3.190646 4.948026 8.607392 40 1 0 1.513748 5.969309 7.105195 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463680 10.805042 -0.986291 43 1 0 -1.564406 11.471544 0.356838 44 1 0 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6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188743 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828181 6.070645 7.055281 22 C 6.073735 9.959962 11.623371 6.957530 7.966082 23 C 6.764583 10.225697 11.202771 6.762267 8.013330 24 C 6.297176 9.316252 9.897200 5.605887 7.153556 25 C 4.981850 7.996991 8.961055 4.468056 6.130002 26 C 5.268143 2.374805 3.627136 2.359971 3.017733 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008385 6.917913 6.820383 4.797006 3.125481 33 H 6.775792 3.409982 5.107021 4.323313 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251788 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851770 37 H 4.423352 8.746759 11.359930 6.573337 7.305075 38 H 6.769947 10.822332 12.672197 7.978542 8.813834 39 H 7.122432 9.754844 9.733845 5.794107 7.481667 40 H 4.926475 7.376939 7.951186 3.621256 5.634088 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124651 43 H 7.374775 2.555546 4.510125 5.769686 5.443065 44 H 4.150115 2.316543 6.160259 3.362021 2.072114 45 H 3.497713 3.846420 6.772704 2.720712 2.044753 46 H 4.208350 4.651580 5.471096 2.631255 5.190636 47 H 3.463418 4.388636 6.572773 3.946067 5.962721 48 H 4.611393 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447374 0.000000 9 N 9.196314 11.292819 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978814 0.000000 11 C 2.203509 1.322465 5.677504 11.358563 2.087324 12 C 2.435166 3.603377 3.376510 10.048977 3.474087 13 C 3.297621 4.423128 2.970255 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364844 6.793020 16 C 4.719091 6.438235 1.305107 8.894049 5.992590 17 C 6.040684 8.045465 2.306748 7.760498 7.356302 18 C 5.254936 7.380244 1.378678 6.862403 6.562664 19 C 8.263177 10.416543 6.486573 1.163234 9.130116 20 C 5.645800 7.885286 2.462908 5.393072 6.872485 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877863 3.510335 8.358318 23 C 7.209315 9.425746 5.089825 2.592202 8.194236 24 C 6.387430 8.565387 4.252133 3.510752 7.376220 25 C 5.554392 7.757650 2.871246 4.833405 6.675350 26 C 4.022031 4.382244 4.426713 11.344539 4.658216 27 C 4.395689 4.503188 5.181388 11.507773 4.786468 28 C 5.481036 5.080229 6.530861 12.820565 5.633198 29 C 6.173673 5.529223 7.207713 13.914088 6.303698 30 C 5.914325 5.426686 6.690327 13.789432 6.206283 31 C 4.907491 4.872129 5.365872 12.571372 5.432715 32 H 2.101094 2.151207 6.372884 9.687486 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264267 5.060678 1.905897 8.162670 4.412982 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933554 3.350827 7.717497 8.209985 37 H 6.924963 9.126965 4.073590 5.635911 8.128600 38 H 8.113085 10.343741 5.835922 3.493380 9.155646 39 H 6.647541 8.716830 4.891954 3.494457 7.518477 40 H 5.144621 7.245271 2.525594 5.647240 6.244031 41 H 4.187487 4.578699 4.923092 10.697840 4.595471 42 H 7.121456 6.255960 8.280707 14.914977 7.129190 43 H 6.711338 6.091822 7.452588 14.704128 6.973310 44 H 3.263087 3.954703 4.085541 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986857 2.989969 9.638035 6.684665 47 H 6.643143 7.932922 3.470415 10.546625 7.753333 48 H 6.086296 6.954978 4.179104 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481238 17 C 7.214748 4.789590 4.817586 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670712 4.346585 19 C 10.396081 8.971877 8.927517 8.919751 9.263264 20 C 7.401571 5.369088 5.282514 4.933461 5.478184 21 C 8.388047 6.411980 6.528073 6.146230 6.768953 22 C 9.270433 7.492052 7.594608 7.344519 7.885111 23 C 9.277148 7.683348 7.628590 7.543234 7.934185 24 C 8.395117 6.839695 6.597519 6.598951 6.872903 25 C 7.416455 5.641255 5.342359 5.236998 5.562460 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125926 5.093130 30 C 4.371143 4.400295 3.851730 4.424434 4.633800 31 C 3.675126 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602591 4.874225 5.926048 34 H 4.417117 2.666546 1.923658 2.469574 3.064858 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626629 6.565114 6.820523 6.312857 7.046650 38 H 10.105395 8.352783 8.556143 8.275192 8.863439 39 H 8.648277 7.296833 6.938612 7.074619 7.214776 40 H 6.871323 5.155311 4.626809 4.613650 4.791257 41 H 4.049919 3.829036 2.726348 3.862652 3.817547 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179261 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769879 32 H 6.779104 7.959120 7.076889 8.932432 7.177201 33 H 5.731346 7.622686 7.225765 11.308433 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751454 6.896697 42 H 7.643342 10.059209 9.629357 13.923136 10.616101 43 H 6.521970 8.787876 8.672030 13.626738 9.876211 44 H 3.379325 5.139141 5.008471 9.884915 6.130420 45 H 2.556995 3.927562 3.540471 8.132491 4.485900 46 H 2.766967 4.795896 4.187356 8.573591 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706806 5.403094 10.241337 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030518 7.921766 6.711708 27 C 8.697505 9.604558 9.358083 8.135720 7.051853 28 C 10.080747 10.987743 10.716414 9.471841 8.412638 29 C 10.846383 11.853060 11.707767 10.517477 9.376832 30 C 10.332221 11.439080 11.456817 10.361081 9.131164 31 C 8.978943 10.109830 10.189426 9.146402 7.884623 32 H 7.953402 8.405626 8.137999 7.374226 6.863403 33 H 9.106146 10.073641 10.139035 9.241102 8.182297 34 H 5.102327 5.998085 5.845658 4.729275 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252798 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246781 9.039201 8.661639 7.387511 6.404976 42 H 11.923427 12.918989 12.744601 11.533594 10.414959 43 H 11.065214 12.224271 12.324733 11.274526 10.011887 44 H 7.094911 8.253655 8.566949 7.790846 6.554482 45 H 5.426256 6.526761 6.825527 6.107166 4.917449 46 H 6.440460 7.428089 7.307349 6.150499 4.919905 47 H 6.779514 7.936380 8.091956 7.127337 5.814936 48 H 7.831840 8.934885 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626020 5.614246 6.433240 7.194576 7.204485 33 H 3.176300 3.711921 4.125841 4.112280 3.624219 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107024 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340564 9.143427 10.514074 11.166311 10.527653 38 H 10.055266 10.628572 12.014135 12.850200 12.390110 39 H 8.143798 8.172691 9.454045 10.591835 10.577459 40 H 5.892823 6.116295 7.454053 8.466901 8.313154 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746290 3.997791 4.938694 4.996663 4.060854 45 H 3.463082 4.490850 5.717364 6.142741 5.438352 46 H 3.324182 3.653340 4.731684 5.436129 5.219461 47 H 4.007232 4.726326 5.636805 5.956641 5.402031 48 H 2.666371 3.192233 3.926184 4.231807 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469432 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993954 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861266 8.764087 8.543510 5.214778 5.207965 37 H 9.150611 8.408801 9.278403 5.630680 6.818239 38 H 11.044607 9.160876 10.911474 7.021572 8.942623 39 H 9.440487 7.427990 9.520410 5.018695 8.083992 40 H 7.126383 6.498625 7.599718 2.751423 5.630538 41 H 3.369672 5.279328 4.275076 3.172778 4.523959 42 H 3.390752 7.975448 4.879347 6.933501 6.066877 43 H 2.136528 7.992425 4.119444 6.556798 4.579391 44 H 2.813771 5.156423 2.672528 3.645166 2.555725 45 H 4.109715 4.603861 3.784600 2.558796 3.023242 46 H 4.246727 7.427926 6.272343 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061891 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803411 10.084940 7.322886 5.424662 42 H 11.096203 12.249350 13.921518 11.566319 9.484677 43 H 9.735218 11.177710 13.144227 11.542896 9.235255 44 H 6.029992 7.106917 9.060894 8.306001 6.113335 45 H 4.832896 5.529016 7.345021 6.678310 4.606748 46 H 5.806810 6.876037 8.452960 6.377220 4.041441 47 H 5.372151 6.964945 8.865017 7.546035 5.158690 48 H 6.702961 8.111827 9.923884 8.087065 5.702578 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539380 0.000000 45 H 4.566420 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390180 6.053972 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904250 4.824943 48 H 3.557452 5.127821 4.538186 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293042 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524531366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000019 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2809 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2460 1408. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000073 0.000000752 0.000000447 2 9 0.000000369 0.000001120 0.000000690 3 9 -0.000000484 0.000000260 -0.000000175 4 8 -0.000000102 -0.000000114 -0.000000141 5 7 0.000000639 -0.000000305 0.000000455 6 7 0.000000742 -0.000000524 0.000000075 7 7 0.000001373 -0.000000572 0.000000445 8 7 -0.000000136 0.000000086 -0.000000163 9 7 -0.000000412 -0.000002098 -0.000001200 10 6 0.000001010 -0.000000751 0.000000081 11 6 0.000000920 -0.000000253 0.000000481 12 6 0.000000593 0.000000234 0.000000333 13 6 -0.000000022 0.000000368 0.000000170 14 6 -0.000000225 0.000000613 0.000000187 15 6 -0.000000722 0.000000902 0.000000026 16 6 -0.000000194 0.000000524 0.000000172 17 6 -0.000000094 0.000000373 0.000000127 18 6 -0.000000150 -0.000000005 -0.000000028 19 6 -0.000000367 -0.000001717 -0.000001016 20 6 -0.000000166 -0.000000473 -0.000000358 21 6 -0.000000034 -0.000000612 -0.000000272 22 6 -0.000000060 -0.000001064 -0.000000512 23 6 -0.000000246 -0.000001352 -0.000000736 24 6 -0.000000446 -0.000001156 -0.000000746 25 6 -0.000000428 -0.000000714 -0.000000590 26 6 -0.000000050 0.000000520 0.000000200 27 6 -0.000000244 0.000000292 0.000000013 28 6 -0.000000377 0.000000530 0.000000053 29 6 -0.000000128 0.000000866 0.000000313 30 6 0.000000049 0.000001089 0.000000586 31 6 0.000000042 0.000000945 0.000000478 32 1 0.000001067 -0.000001214 0.000000017 33 1 0.000000935 0.000000222 0.000000552 34 1 -0.000000176 -0.000000170 -0.000000126 35 1 -0.000000037 0.000000998 0.000000430 36 1 0.000000036 0.000000353 0.000000172 37 1 0.000000176 -0.000000434 -0.000000090 38 1 0.000000056 -0.000001161 -0.000000495 39 1 -0.000000635 -0.000001367 -0.000000991 40 1 -0.000000526 -0.000000619 -0.000000581 41 1 -0.000000387 0.000000000 -0.000000193 42 1 -0.000000213 0.000001015 0.000000355 43 1 0.000000179 0.000001410 0.000000742 44 1 0.000000687 0.000000496 0.000000621 45 1 0.000000572 0.000000064 0.000000326 46 1 -0.000000852 0.000000546 -0.000000210 47 1 -0.000000851 0.000001084 0.000000031 48 1 -0.000000756 0.000001010 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 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 20 21 68 DE= -1.82D-11 DEPred=-1.14D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00258 0.00306 0.00402 0.00503 Eigenvalues --- 0.00799 0.00943 0.01194 0.01419 0.01623 Eigenvalues --- 0.01798 0.01919 0.02039 0.02069 0.02083 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02398 Eigenvalues --- 0.02485 0.02507 0.03121 0.04626 0.04641 Eigenvalues --- 0.04898 0.05108 0.05447 0.05541 0.05581 Eigenvalues --- 0.05740 0.05992 0.06602 0.06734 0.07120 Eigenvalues --- 0.07417 0.08531 0.08573 0.09840 0.12603 Eigenvalues --- 0.14968 0.15552 0.15804 0.15880 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16111 0.16173 0.16867 0.18419 Eigenvalues --- 0.18883 0.19322 0.20702 0.22015 0.22113 Eigenvalues --- 0.22397 0.22946 0.23104 0.23383 0.23885 Eigenvalues --- 0.24051 0.24626 0.24759 0.24863 0.24966 Eigenvalues --- 0.25086 0.25154 0.25807 0.26089 0.26867 Eigenvalues --- 0.27455 0.29285 0.29442 0.29643 0.31167 Eigenvalues --- 0.32379 0.33444 0.34431 0.34486 0.34523 Eigenvalues --- 0.34594 0.34697 0.34815 0.35284 0.35332 Eigenvalues --- 0.35414 0.35453 0.35471 0.35493 0.35563 Eigenvalues --- 0.35689 0.35960 0.35981 0.36381 0.36743 Eigenvalues --- 0.39803 0.40241 0.40910 0.41771 0.42331 Eigenvalues --- 0.42882 0.44082 0.45366 0.45734 0.46564 Eigenvalues --- 0.46782 0.46816 0.47434 0.47574 0.47946 Eigenvalues --- 0.48046 0.48367 0.49201 0.50725 0.51583 Eigenvalues --- 0.52195 0.53647 0.54210 0.56083 0.59254 Eigenvalues --- 0.63224 0.67541 1.25924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.01010600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87584552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00076 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.454191D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392322 9.343746 -0.040618 4 8 0 1.083738 8.428031 4.481594 5 7 0 1.110681 11.215301 5.090259 6 7 0 2.126698 10.941882 5.936930 7 7 0 2.679306 12.653603 4.564462 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766430 4.199190 11.971753 10 6 0 3.039812 11.829187 5.581829 11 6 0 1.457620 12.233498 4.281783 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370228 7.119804 3.456187 16 6 0 -1.475517 7.895926 5.810565 17 6 0 -2.183674 7.277717 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681233 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110665 6.362366 10.063644 22 6 0 0.819962 5.786407 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265797 5.345154 9.011982 25 6 0 1.325332 5.920524 8.171773 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303899 9.708457 0.660224 29 6 0 0.340393 10.492295 0.044440 30 6 0 -0.778141 10.860162 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998006 11.886354 6.081054 33 1 0 0.798230 12.634423 3.524722 34 1 0 0.897259 7.979436 5.330463 35 1 0 -2.210777 8.980024 4.144364 36 1 0 -2.733867 7.070139 8.961170 37 1 0 -1.020749 6.775655 10.485742 38 1 0 0.630746 5.739036 11.979690 39 1 0 3.190679 4.948099 8.607400 40 1 0 1.513777 5.969372 7.105202 41 1 0 1.961272 8.671027 2.422526 42 1 0 0.463673 10.805037 -0.986294 43 1 0 -1.564409 11.471547 0.356838 44 1 0 -0.941923 11.087661 4.836914 45 1 0 -0.251068 10.115331 6.147007 46 1 0 -0.490833 6.496992 3.635826 47 1 0 -2.265878 6.520286 3.637773 48 1 0 -1.371854 7.427841 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447384 3.883069 5.609921 2.853082 0.000000 6 N 5.940216 5.185096 6.193195 3.086295 1.350519 7 N 7.633312 5.323911 5.678405 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349135 12.699268 13.139699 9.010129 10.180068 10 C 7.220188 5.842971 6.181308 4.074875 2.083277 11 C 6.595774 4.016532 5.282753 3.829007 1.345632 12 C 4.088686 3.015227 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879155 2.439889 3.848597 15 C 3.715506 3.808436 5.597352 2.963927 5.059466 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928280 18 C 2.543190 6.359245 8.774848 4.071426 5.348608 19 C 8.188744 11.582809 12.240490 7.975550 9.180425 20 C 3.982807 7.642869 9.471024 4.747996 6.061509 21 C 4.699171 8.734757 10.828189 6.070655 7.055298 22 C 6.073735 9.959970 11.623377 6.957537 7.966093 23 C 6.764584 10.225696 11.202767 6.762264 8.013316 24 C 6.297177 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961042 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844374 3.617332 2.353043 4.949958 5.155228 30 C 6.932240 2.343675 3.610296 4.800116 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820406 4.797003 3.125481 33 H 6.775814 3.409993 5.106988 4.323292 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257894 10.605624 6.040246 6.851779 37 H 4.423351 8.746780 11.359947 6.573356 7.305114 38 H 6.769946 10.822345 12.672208 7.978555 8.813857 39 H 7.122434 9.754826 9.733822 5.794083 7.481611 40 H 4.926479 7.376919 7.951162 3.621223 5.634027 41 H 6.560885 4.513687 2.589485 2.251416 3.783337 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443073 44 H 4.150135 2.316542 6.160255 3.362021 2.072115 45 H 3.497723 3.846416 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463407 4.388635 6.572770 3.946067 5.962720 48 H 4.611387 3.467148 4.882057 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196288 11.292781 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978776 0.000000 11 C 2.203508 1.322465 5.677495 11.358537 2.087324 12 C 2.435165 3.603378 3.376509 10.048972 3.474087 13 C 3.297624 4.423123 2.970254 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733960 15 C 5.743767 6.946218 3.172090 10.364850 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040681 8.045471 2.306748 7.760500 7.356300 18 C 5.254927 7.380237 1.378678 6.862403 6.562653 19 C 8.263152 10.416509 6.486573 1.163234 9.130080 20 C 5.645785 7.885271 2.462908 5.393073 6.872467 21 C 6.558013 8.809348 3.732674 4.832399 7.739400 22 C 7.283208 9.534994 4.877866 3.510335 8.358318 23 C 7.209292 9.425718 5.089825 2.592202 8.194205 24 C 6.387383 8.565328 4.252131 3.510752 7.376160 25 C 5.554345 7.757596 2.871243 4.833405 6.675294 26 C 4.022043 4.382244 4.426712 11.344535 4.658224 27 C 4.395706 4.503183 5.181387 11.507769 4.786478 28 C 5.481055 5.080228 6.530860 12.820561 5.633213 29 C 6.173690 5.529229 7.207712 13.914083 6.303715 30 C 5.914339 5.426696 6.690327 13.789428 6.206298 31 C 4.907502 4.872137 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372866 9.687439 1.081956 33 H 3.232378 2.149390 6.170391 12.301045 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130627 3.322062 10.947667 6.144324 36 H 6.910970 8.933563 3.350827 7.717501 8.209985 37 H 6.924995 9.127006 4.073595 5.635910 8.128634 38 H 8.113102 10.343763 5.835925 3.493380 9.155662 39 H 6.647473 8.716745 4.891951 3.494457 7.518391 40 H 5.144549 7.245189 2.525589 5.647239 6.243948 41 H 4.187503 4.578687 4.923090 10.697835 4.595478 42 H 7.121475 6.255967 8.280706 14.914973 7.129208 43 H 6.711351 6.091837 7.452587 14.704125 6.973327 44 H 3.263085 3.954707 4.085545 10.978413 4.118128 45 H 2.526082 4.187406 2.767280 9.223269 3.753215 46 H 5.648327 6.986846 2.989974 9.638043 6.684661 47 H 6.643143 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214758 4.789600 4.817590 3.915574 4.672450 18 C 6.681892 4.387863 4.269908 3.670713 4.346585 19 C 10.396057 8.971873 8.927515 8.919752 9.263270 20 C 7.401563 5.369090 5.282514 4.933461 5.478186 21 C 8.388065 6.412001 6.528084 6.146234 6.768951 22 C 9.270443 7.492067 7.594616 7.344522 7.885111 23 C 9.277128 7.683346 7.628589 7.543235 7.934190 24 C 8.395071 6.839676 6.597506 6.598949 6.872912 25 C 7.416412 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664213 28 C 4.417596 4.729976 3.809727 4.770056 4.655050 29 C 4.715407 5.090298 4.354601 5.125925 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417101 2.666546 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131759 5.747489 5.876878 4.951727 5.671579 37 H 8.626672 6.565151 6.820544 6.312864 7.046645 38 H 10.105421 8.352807 8.556157 8.275196 8.863437 39 H 8.648208 7.296801 6.938591 7.074615 7.214788 40 H 6.871254 5.155272 4.626783 4.613645 4.791272 41 H 4.049901 3.829037 2.726348 3.862650 3.817544 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081147 4.701149 5.099716 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171188 1.092970 48 H 5.883201 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722638 3.028464 2.502827 3.717663 1.403255 22 C 5.979250 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206758 4.270214 1.428967 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235855 6.549788 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224671 7.967878 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959113 7.076873 8.932387 7.177177 33 H 5.731349 7.622703 7.225769 11.308413 8.093553 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896695 42 H 7.643342 10.059210 9.629358 13.923133 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876211 44 H 3.379333 5.139159 5.008481 9.884915 6.130427 45 H 2.556996 3.927573 3.540477 8.132491 4.485905 46 H 2.766967 4.795891 4.187357 8.573599 5.083721 47 H 2.690368 4.482030 4.395354 9.436031 5.582103 48 H 3.436368 5.706802 5.403095 10.241343 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036094 9.076938 9.030516 7.921753 6.711696 27 C 8.697514 9.604565 9.358080 8.135707 7.051840 28 C 10.080755 10.987750 10.716411 9.471828 8.412625 29 C 10.846392 11.853067 11.707764 10.517465 9.376820 30 C 10.332231 11.439087 11.456815 10.361069 9.131152 31 C 8.978953 10.109838 10.189425 9.146391 7.884612 32 H 7.953405 8.405621 8.137960 7.374157 6.863339 33 H 9.106168 10.073655 10.139020 9.241061 8.182259 34 H 5.102336 5.998092 5.845656 4.729262 3.534884 35 H 6.804446 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246789 9.039207 8.661636 7.387496 6.404961 42 H 11.923436 12.918996 12.744599 11.533581 10.414947 43 H 11.065224 12.224279 12.324731 11.274515 10.011876 44 H 7.094936 8.253674 8.566950 7.790831 6.554467 45 H 5.426279 6.526779 6.825528 6.107150 4.917430 46 H 6.440458 7.428089 7.307356 6.150512 4.919917 47 H 6.779506 7.936375 8.091962 7.127351 5.814952 48 H 7.831840 8.934886 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614262 6.433261 7.194598 7.204504 33 H 3.176283 3.711893 4.125812 4.112261 3.624211 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600519 10.033459 9.220988 37 H 8.340584 9.143445 10.514091 11.166329 10.527672 38 H 10.055280 10.628584 12.014147 12.850213 12.390123 39 H 8.143777 8.172668 9.454023 10.591814 10.577439 40 H 5.892799 6.116269 7.454029 8.466879 8.313133 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192231 3.926181 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993937 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764081 8.543531 5.214779 5.207965 37 H 9.150631 8.408830 9.278450 5.630696 6.818246 38 H 11.044620 9.160888 10.911502 7.021583 8.942627 39 H 9.440468 7.427893 9.520347 5.018674 8.083987 40 H 7.126361 6.498535 7.599654 2.751391 5.630532 41 H 3.369672 5.279341 4.275044 3.172778 4.523959 42 H 3.390752 7.975473 4.879328 6.933501 6.066878 43 H 2.136528 7.992445 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109712 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427923 6.272327 2.645040 3.063049 47 H 4.425812 8.602357 6.839898 3.872952 2.511968 48 H 3.061887 7.887110 5.750240 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803427 10.084952 7.322862 5.424634 42 H 11.096204 12.249369 13.921530 11.566298 9.484655 43 H 9.735222 11.177730 13.144241 11.542877 9.235236 44 H 6.030011 7.106959 9.060923 8.305973 6.113303 45 H 4.832908 5.529056 7.345049 6.678281 4.606711 46 H 5.806805 6.876032 8.452958 6.377236 4.041462 47 H 5.372142 6.964929 8.865008 7.546057 5.158717 48 H 6.702956 8.111824 9.923883 8.087076 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997110 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766586 4.410884 47 H 4.896050 6.869609 5.980934 4.904254 4.824942 48 H 3.557451 5.127818 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527507316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3108 758. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000043 0.000000817 0.000000342 2 9 0.000000291 0.000001146 0.000000700 3 9 -0.000000539 0.000000288 -0.000000151 4 8 -0.000000188 -0.000000030 -0.000000193 5 7 0.000000861 -0.000000047 0.000000210 6 7 0.000000876 -0.000000697 0.000000264 7 7 0.000000908 -0.000000569 0.000000216 8 7 -0.000000276 0.000000089 -0.000000023 9 7 -0.000000410 -0.000002098 -0.000001196 10 6 0.000000988 -0.000000940 0.000000227 11 6 0.000000973 -0.000000039 0.000000456 12 6 0.000000517 0.000000104 0.000000372 13 6 0.000000084 0.000000362 0.000000162 14 6 -0.000000200 0.000000674 0.000000224 15 6 -0.000000691 0.000000811 0.000000009 16 6 -0.000000089 0.000000474 0.000000127 17 6 0.000000045 0.000000347 0.000000124 18 6 -0.000000106 -0.000000058 -0.000000047 19 6 -0.000000288 -0.000001790 -0.000000942 20 6 -0.000000191 -0.000000444 -0.000000289 21 6 0.000000008 -0.000000618 -0.000000335 22 6 -0.000000054 -0.000001019 -0.000000531 23 6 -0.000000367 -0.000001274 -0.000000787 24 6 -0.000000499 -0.000001161 -0.000000843 25 6 -0.000000392 -0.000000765 -0.000000530 26 6 -0.000000019 0.000000515 0.000000241 27 6 -0.000000250 0.000000318 -0.000000009 28 6 -0.000000300 0.000000470 0.000000082 29 6 -0.000000167 0.000000894 0.000000316 30 6 0.000000060 0.000001104 0.000000509 31 6 0.000000120 0.000000929 0.000000482 32 1 0.000001136 -0.000001203 0.000000052 33 1 0.000001011 0.000000148 0.000000659 34 1 -0.000000214 -0.000000154 -0.000000119 35 1 -0.000000052 0.000000994 0.000000430 36 1 0.000000065 0.000000349 0.000000211 37 1 0.000000171 -0.000000392 -0.000000096 38 1 0.000000082 -0.000001151 -0.000000495 39 1 -0.000000645 -0.000001392 -0.000000973 40 1 -0.000000555 -0.000000637 -0.000000585 41 1 -0.000000381 0.000000011 -0.000000207 42 1 -0.000000210 0.000001011 0.000000359 43 1 0.000000174 0.000001407 0.000000750 44 1 0.000000688 0.000000487 0.000000574 45 1 0.000000577 0.000000079 0.000000371 46 1 -0.000000880 0.000000555 -0.000000221 47 1 -0.000000870 0.000001079 0.000000036 48 1 -0.000000760 0.000001019 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000033 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 69 DE= 2.96D-11 DEPred=-8.45D-12 R=-3.50D+00 Trust test=-3.50D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00265 0.00304 0.00403 0.00487 Eigenvalues --- 0.00802 0.00946 0.01204 0.01416 0.01624 Eigenvalues --- 0.01798 0.01920 0.02039 0.02069 0.02083 Eigenvalues --- 0.02128 0.02141 0.02169 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02226 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02399 Eigenvalues --- 0.02485 0.02507 0.03124 0.04625 0.04646 Eigenvalues --- 0.04916 0.05113 0.05443 0.05541 0.05582 Eigenvalues --- 0.05732 0.06008 0.06622 0.06735 0.07118 Eigenvalues --- 0.07417 0.08532 0.08571 0.09851 0.12604 Eigenvalues --- 0.14978 0.15557 0.15811 0.15883 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16113 0.16171 0.16860 0.18465 Eigenvalues --- 0.18905 0.19319 0.20741 0.22019 0.22149 Eigenvalues --- 0.22428 0.22948 0.23128 0.23376 0.23879 Eigenvalues --- 0.24048 0.24628 0.24761 0.24865 0.24966 Eigenvalues --- 0.25087 0.25149 0.25805 0.26093 0.26855 Eigenvalues --- 0.27458 0.29277 0.29443 0.29642 0.31165 Eigenvalues --- 0.32391 0.33441 0.34443 0.34492 0.34525 Eigenvalues --- 0.34609 0.34697 0.34816 0.35296 0.35334 Eigenvalues --- 0.35414 0.35453 0.35471 0.35493 0.35569 Eigenvalues --- 0.35690 0.35957 0.35973 0.36384 0.36750 Eigenvalues --- 0.39808 0.40252 0.40941 0.41773 0.42334 Eigenvalues --- 0.42888 0.44105 0.45367 0.45752 0.46559 Eigenvalues --- 0.46803 0.46816 0.47440 0.47570 0.47947 Eigenvalues --- 0.48053 0.48347 0.49226 0.50725 0.51604 Eigenvalues --- 0.52235 0.53657 0.54209 0.56076 0.59272 Eigenvalues --- 0.63217 0.67572 1.25947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.71253459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84324749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 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2.09536 A59 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 -0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00001 0.00001 2.58366 D16 0.54527 0.00000 0.00000 0.00001 0.00001 0.54528 D17 1.55609 0.00000 0.00000 0.00001 0.00001 1.55611 D18 -0.59004 0.00000 0.00000 0.00001 0.00001 -0.59003 D19 -2.62842 0.00000 0.00000 0.00001 0.00001 -2.62841 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 -0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D30 0.93067 0.00000 0.00000 0.00001 0.00001 0.93068 D31 3.04506 0.00000 0.00000 0.00001 0.00001 3.04507 D32 -1.12395 0.00000 0.00000 0.00001 0.00001 -1.12394 D33 3.05885 0.00000 0.00000 0.00001 0.00001 3.05885 D34 -1.10994 0.00000 0.00000 0.00001 0.00001 -1.10994 D35 1.00423 0.00000 0.00000 0.00001 0.00001 1.00424 D36 -1.13757 0.00000 0.00000 0.00001 0.00001 -1.13757 D37 0.97682 -0.00000 0.00000 0.00001 0.00001 0.97682 D38 3.09099 0.00000 0.00000 0.00001 0.00001 3.09100 D39 -1.05849 -0.00000 0.00000 0.00000 0.00000 -1.05848 D40 1.07122 0.00000 0.00000 0.00000 0.00000 1.07122 D41 3.13530 -0.00000 0.00000 0.00000 0.00000 3.13530 D42 3.11550 0.00000 0.00000 0.00000 0.00000 3.11550 D43 -1.03798 0.00000 0.00000 0.00000 0.00000 -1.03798 D44 1.02610 -0.00000 0.00000 0.00000 0.00000 1.02611 D45 1.00800 0.00000 0.00000 0.00000 0.00000 1.00801 D46 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D47 -1.08139 -0.00000 0.00000 0.00000 0.00000 -1.08139 D48 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D50 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 D51 -1.05702 0.00000 0.00000 -0.00000 -0.00000 -1.05702 D52 -2.10950 -0.00000 0.00000 -0.00000 -0.00000 -2.10950 D53 1.04494 -0.00000 0.00000 -0.00000 -0.00000 1.04494 D54 1.00853 -0.00000 0.00000 0.00000 0.00000 1.00853 D55 3.10335 0.00000 0.00000 0.00000 0.00000 3.10335 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13114 -0.00000 0.00000 0.00000 0.00000 -1.13114 D58 0.96368 0.00000 0.00000 0.00000 0.00000 0.96368 D59 3.05349 0.00000 0.00000 0.00000 0.00000 3.05349 D60 3.08752 -0.00000 0.00000 0.00000 0.00000 3.08752 D61 -1.10084 -0.00000 0.00000 0.00000 0.00000 -1.10084 D62 0.98896 -0.00000 0.00000 0.00000 0.00000 0.98896 D63 2.36278 -0.00000 0.00000 -0.00001 -0.00001 2.36278 D64 -0.80735 -0.00000 0.00000 -0.00001 -0.00001 -0.80736 D65 -1.76914 -0.00000 0.00000 -0.00001 -0.00001 -1.76915 D66 1.34391 -0.00000 0.00000 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0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.988856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979819 6.699718 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392332 9.343756 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936916 7 7 0 2.679281 12.653629 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766420 4.199171 11.971753 10 6 0 3.039804 11.829204 5.581817 11 6 0 1.457596 12.233516 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981142 4.681218 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819974 5.786431 10.912739 23 6 0 2.016238 5.273099 10.389649 24 6 0 2.265779 5.345115 9.011978 25 6 0 1.325317 5.920489 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886375 6.081033 33 1 0 0.798196 12.634443 3.524739 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020721 6.775711 10.485748 38 1 0 0.630770 5.739084 11.979697 39 1 0 3.190649 4.948033 8.607393 40 1 0 1.513750 5.969315 7.105195 41 1 0 1.961280 8.671033 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564406 11.471544 0.356838 44 1 0 -0.941929 11.087653 4.836918 45 1 0 -0.251064 10.115326 6.147009 46 1 0 -0.490823 6.496987 3.635828 47 1 0 -2.265868 6.520278 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447375 3.883064 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193176 3.086292 1.350519 7 N 7.633302 5.323900 5.678409 4.517554 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139703 9.010132 10.180085 10 C 7.220185 5.842962 6.181294 4.074880 2.083277 11 C 6.595759 4.016522 5.282765 3.829022 1.345632 12 C 4.088675 3.015228 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188743 11.582811 12.240494 7.975553 9.180440 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734747 10.828182 6.070646 7.055283 22 C 6.073735 9.959963 11.623372 6.957530 7.966084 23 C 6.764583 10.225697 11.202770 6.762267 8.013329 24 C 6.297176 9.316251 9.897199 5.605886 7.153553 25 C 4.981850 7.996990 8.961054 4.468054 6.129999 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611855 1.354363 4.068912 3.688246 3.681702 32 H 8.008385 6.917914 6.820385 4.797006 3.125481 33 H 6.775793 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448536 7.257888 10.605625 6.040244 6.851771 37 H 4.423352 8.746761 11.359932 6.573338 7.305079 38 H 6.769947 10.822333 12.672198 7.978543 8.813836 39 H 7.122432 9.754843 9.733842 5.794105 7.481662 40 H 4.926476 7.376937 7.951184 3.621253 5.634082 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150116 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772704 2.720712 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447373 0.000000 9 N 9.196312 11.292816 7.632421 0.000000 10 C 1.321811 1.358183 5.751517 9.978811 0.000000 11 C 2.203509 1.322465 5.677503 11.358561 2.087324 12 C 2.435166 3.603377 3.376510 10.048977 3.474087 13 C 3.297621 4.423127 2.970255 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364844 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045466 2.306748 7.760499 7.356301 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263175 10.416541 6.486573 1.163234 9.130113 20 C 5.645799 7.885285 2.462908 5.393072 6.872484 21 C 6.558004 8.809336 3.732672 4.832399 7.739392 22 C 7.283205 9.534990 4.877864 3.510335 8.358318 23 C 7.209313 9.425744 5.089825 2.592202 8.194233 24 C 6.387426 8.565382 4.252133 3.510752 7.376215 25 C 5.554388 7.757645 2.871245 4.833405 6.675345 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395691 4.503187 5.181388 11.507773 4.786468 28 C 5.481038 5.080229 6.530861 12.820565 5.633199 29 C 6.173674 5.529223 7.207713 13.914087 6.303699 30 C 5.914327 5.426687 6.690327 13.789431 6.206284 31 C 4.907492 4.872130 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372882 9.687482 1.081956 33 H 3.232378 2.149389 6.170396 12.301066 3.147187 34 H 3.264266 5.060677 1.905897 8.162670 4.412980 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910972 8.933555 3.350827 7.717498 8.209985 37 H 6.924967 9.126969 4.073590 5.635911 8.128604 38 H 8.113086 10.343744 5.835922 3.493380 9.155648 39 H 6.647535 8.716823 4.891954 3.494457 7.518470 40 H 5.144615 7.245264 2.525594 5.647240 6.244024 41 H 4.187488 4.578698 4.923092 10.697839 4.595471 42 H 7.121458 6.255960 8.280707 14.914977 7.129191 43 H 6.711340 6.091823 7.452588 14.704128 6.973312 44 H 3.263087 3.954703 4.085541 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986856 2.989970 9.638035 6.684664 47 H 6.643143 7.932922 3.470416 10.546625 7.753332 48 H 6.086297 6.954978 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214748 4.789590 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396079 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411982 6.528074 6.146231 6.768953 22 C 9.270434 7.492053 7.594608 7.344519 7.885111 23 C 9.277146 7.683348 7.628590 7.543234 7.934185 24 C 8.395113 6.839693 6.597518 6.598951 6.872903 25 C 7.416451 5.641254 5.342358 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715409 5.090299 4.354601 5.125926 5.093130 30 C 4.371143 4.400295 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876875 4.951728 5.671584 37 H 8.626633 6.565117 6.820525 6.312858 7.046650 38 H 10.105398 8.352785 8.556145 8.275192 8.863439 39 H 8.648270 7.296830 6.938610 7.074618 7.214776 40 H 6.871317 5.155307 4.626807 4.613649 4.791258 41 H 4.049917 3.829036 2.726348 3.862652 3.817547 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875524 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769879 32 H 6.779103 7.959119 7.076887 8.932428 7.177199 33 H 5.731346 7.622688 7.225766 11.308431 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583013 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643342 10.059209 9.629357 13.923136 10.616101 43 H 6.521970 8.787876 8.672031 13.626737 9.876211 44 H 3.379325 5.139142 5.008472 9.884915 6.130421 45 H 2.556995 3.927563 3.540471 8.132491 4.485901 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706806 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604558 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707766 10.517476 9.376830 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953403 8.405626 8.137996 7.374220 6.863397 33 H 9.106148 10.073643 10.139034 9.241099 8.182293 34 H 5.102328 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324733 11.274525 10.011886 44 H 7.094914 8.253656 8.566949 7.790845 6.554480 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150500 4.919906 47 H 6.779513 7.936379 8.091956 7.127338 5.814937 48 H 7.831840 8.934885 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194578 7.204487 33 H 3.176298 3.711918 4.125838 4.112278 3.624218 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107024 36 H 7.302152 8.312180 9.600519 10.033457 9.220985 37 H 8.340566 9.143429 10.514075 11.166313 10.527655 38 H 10.055268 10.628573 12.014136 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577457 40 H 5.892821 6.116293 7.454051 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938693 4.996663 4.060854 45 H 3.463082 4.490850 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636805 5.956641 5.402031 48 H 2.666371 3.192233 3.926184 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044019 4.993953 0.000000 35 H 2.835622 7.123659 4.774166 3.473888 0.000000 36 H 7.861266 8.764086 8.543512 5.214778 5.207965 37 H 9.150613 8.408804 9.278407 5.630681 6.818240 38 H 11.044608 9.160877 10.911476 7.021573 8.942624 39 H 9.440485 7.427981 9.520404 5.018693 8.083992 40 H 7.126381 6.498617 7.599712 2.751420 5.630538 41 H 3.369672 5.279329 4.275073 3.172779 4.523959 42 H 3.390752 7.975450 4.879345 6.933501 6.066877 43 H 2.136528 7.992427 4.119444 6.556798 4.579391 44 H 2.813771 5.156423 2.672529 3.645166 2.555726 45 H 4.109715 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803412 10.084941 7.322883 5.424659 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542894 9.235253 44 H 6.029994 7.106921 9.060897 8.305998 6.113332 45 H 4.832897 5.529019 7.345024 6.678308 4.606745 46 H 5.806810 6.876037 8.452960 6.377221 4.041443 47 H 5.372150 6.964943 8.865016 7.546037 5.158692 48 H 6.702961 8.111827 9.923883 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539380 0.000000 45 H 4.566420 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053972 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904251 4.824943 48 H 3.557452 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524882681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000013 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2400 2219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3052 2485. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000017 0.000000769 0.000000423 2 9 0.000000361 0.000001127 0.000000692 3 9 -0.000000491 0.000000262 -0.000000172 4 8 -0.000000135 -0.000000098 -0.000000127 5 7 0.000000724 -0.000000252 0.000000440 6 7 0.000000705 -0.000000517 0.000000042 7 7 0.000001313 -0.000000507 0.000000350 8 7 -0.000000178 0.000000075 -0.000000081 9 7 -0.000000446 -0.000002076 -0.000001230 10 6 0.000001002 -0.000000852 0.000000178 11 6 0.000000882 -0.000000292 0.000000494 12 6 0.000000601 0.000000239 0.000000352 13 6 -0.000000004 0.000000373 0.000000168 14 6 -0.000000213 0.000000644 0.000000176 15 6 -0.000000715 0.000000882 0.000000017 16 6 -0.000000144 0.000000494 0.000000194 17 6 -0.000000029 0.000000346 0.000000138 18 6 -0.000000116 0.000000003 -0.000000095 19 6 -0.000000145 -0.000001859 -0.000000815 20 6 -0.000000183 -0.000000467 -0.000000348 21 6 -0.000000030 -0.000000609 -0.000000332 22 6 -0.000000202 -0.000000999 -0.000000465 23 6 -0.000000339 -0.000001290 -0.000000818 24 6 -0.000000436 -0.000001138 -0.000000915 25 6 -0.000000473 -0.000000696 -0.000000578 26 6 -0.000000050 0.000000517 0.000000207 27 6 -0.000000259 0.000000298 0.000000022 28 6 -0.000000354 0.000000514 0.000000056 29 6 -0.000000140 0.000000874 0.000000310 30 6 0.000000043 0.000001094 0.000000580 31 6 0.000000069 0.000000928 0.000000483 32 1 0.000001101 -0.000001201 0.000000028 33 1 0.000000957 0.000000211 0.000000565 34 1 -0.000000171 -0.000000166 -0.000000144 35 1 -0.000000044 0.000000995 0.000000429 36 1 0.000000033 0.000000355 0.000000176 37 1 0.000000180 -0.000000446 -0.000000089 38 1 0.000000069 -0.000001181 -0.000000473 39 1 -0.000000607 -0.000001370 -0.000000975 40 1 -0.000000519 -0.000000614 -0.000000562 41 1 -0.000000386 0.000000002 -0.000000199 42 1 -0.000000212 0.000001016 0.000000352 43 1 0.000000180 0.000001411 0.000000743 44 1 0.000000685 0.000000493 0.000000617 45 1 0.000000573 0.000000066 0.000000312 46 1 -0.000000859 0.000000549 -0.000000210 47 1 -0.000000858 0.000001082 0.000000033 48 1 -0.000000757 0.000001012 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000042 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= -2.82D-11 DEPred=-6.99D-12 R= 4.03D+00 Trust test= 4.03D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00255 0.00307 0.00402 0.00512 Eigenvalues --- 0.00798 0.00941 0.01189 0.01421 0.01624 Eigenvalues --- 0.01798 0.01920 0.02038 0.02069 0.02083 Eigenvalues --- 0.02129 0.02140 0.02168 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02227 0.02230 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02397 Eigenvalues --- 0.02485 0.02507 0.03120 0.04627 0.04642 Eigenvalues --- 0.04890 0.05110 0.05449 0.05541 0.05580 Eigenvalues --- 0.05747 0.05985 0.06594 0.06735 0.07125 Eigenvalues --- 0.07418 0.08532 0.08573 0.09838 0.12609 Eigenvalues --- 0.14986 0.15550 0.15807 0.15883 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16112 0.16176 0.16870 0.18392 Eigenvalues --- 0.18888 0.19321 0.20722 0.22011 0.22095 Eigenvalues --- 0.22363 0.22947 0.23105 0.23385 0.23885 Eigenvalues --- 0.24044 0.24624 0.24759 0.24865 0.24966 Eigenvalues --- 0.25086 0.25153 0.25809 0.26091 0.26865 Eigenvalues --- 0.27454 0.29293 0.29443 0.29641 0.31170 Eigenvalues --- 0.32390 0.33446 0.34431 0.34486 0.34522 Eigenvalues --- 0.34591 0.34697 0.34816 0.35297 0.35333 Eigenvalues --- 0.35414 0.35453 0.35472 0.35492 0.35569 Eigenvalues --- 0.35690 0.35960 0.35981 0.36377 0.36760 Eigenvalues --- 0.39800 0.40249 0.40998 0.41786 0.42328 Eigenvalues --- 0.42883 0.44082 0.45368 0.45668 0.46553 Eigenvalues --- 0.46788 0.46816 0.47445 0.47570 0.47951 Eigenvalues --- 0.48053 0.48355 0.49206 0.50692 0.51561 Eigenvalues --- 0.52188 0.53650 0.54200 0.56084 0.59265 Eigenvalues --- 0.63253 0.67549 1.25948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.47573453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87280210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00001 -0.00001 3.11671 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 -0.00000 -0.00000 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D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.513991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979810 6.699717 2 9 0 -1.992311 10.817552 2.789944 3 9 0 2.392317 9.343740 -0.040620 4 8 0 1.083737 8.428032 4.481594 5 7 0 1.110684 11.215301 5.090258 6 7 0 2.126698 10.941882 5.936933 7 7 0 2.679316 12.653595 4.564460 8 7 0 -0.489482 7.380067 6.492421 9 7 0 3.766432 4.199194 11.971755 10 6 0 3.039816 11.829182 5.581832 11 6 0 1.457629 12.233492 4.281778 12 6 0 -0.109578 10.439137 5.114531 13 6 0 -0.053060 9.196332 4.183066 14 6 0 -1.352618 8.344862 4.380032 15 6 0 -1.370232 7.119807 3.456189 16 6 0 -1.475517 7.895928 5.810566 17 6 0 -2.183675 7.277715 8.054573 18 6 0 -0.864122 7.030265 7.772279 19 6 0 2.981151 4.681236 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110673 6.362351 10.063643 22 6 0 0.819955 5.786393 10.912733 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265805 5.345172 9.011985 25 6 0 1.325340 5.920541 8.171776 26 6 0 0.072412 9.645731 2.731194 27 6 0 1.188934 9.284080 1.975296 28 6 0 1.303895 9.708453 0.660222 29 6 0 0.340390 10.492293 0.044438 30 6 0 -0.778142 10.860162 0.785750 31 6 0 -0.891004 10.436041 2.100111 32 1 0 3.998009 11.886349 6.081059 33 1 0 0.798243 12.634415 3.524712 34 1 0 0.897258 7.979438 5.330463 35 1 0 -2.210778 8.980028 4.144367 36 1 0 -2.733869 7.070135 8.961168 37 1 0 -1.020763 6.775627 10.485739 38 1 0 0.630733 5.739010 11.979687 39 1 0 3.190694 4.948130 8.607404 40 1 0 1.513790 5.969400 7.105207 41 1 0 1.961268 8.671024 2.422524 42 1 0 0.463669 10.805034 -0.986296 43 1 0 -1.564410 11.471548 0.356838 44 1 0 -0.941920 11.087665 4.836912 45 1 0 -0.251068 10.115334 6.147006 46 1 0 -0.490837 6.496994 3.635826 47 1 0 -2.265881 6.520290 3.637775 48 1 0 -1.371858 7.427843 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447388 3.883070 5.609923 2.853080 0.000000 6 N 5.940218 5.185098 6.193203 3.086296 1.350518 7 N 7.633317 5.323914 5.678404 4.517535 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385842 9 N 9.349136 12.699269 13.139699 9.010130 10.180066 10 C 7.220190 5.842973 6.181314 4.074873 2.083277 11 C 6.595780 4.016534 5.282749 3.829001 1.345632 12 C 4.088691 3.015226 5.833949 2.422633 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715503 3.808436 5.597350 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346920 9.525771 4.976484 5.928284 18 C 2.543190 6.359247 8.774848 4.071426 5.348609 19 C 8.188745 11.582810 12.240491 7.975550 9.180422 20 C 3.982807 7.642870 9.471024 4.747997 6.061509 21 C 4.699171 8.734762 10.828193 6.070661 7.055309 22 C 6.073734 9.959975 11.623381 6.957542 7.966102 23 C 6.764584 10.225697 11.202767 6.762265 8.013314 24 C 6.297178 9.316238 9.897182 5.605868 7.153506 25 C 4.981852 7.996977 8.961037 4.468034 6.129952 26 C 5.268147 2.374805 3.627136 2.359971 3.017738 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844375 3.617332 2.353043 4.949958 5.155230 30 C 6.932241 2.343675 3.610296 4.800116 4.714083 31 C 5.611861 1.354363 4.068912 3.688246 3.681709 32 H 8.008385 6.917926 6.820416 4.797002 3.125481 33 H 6.775822 3.409996 5.106977 4.323284 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251777 35 H 2.846025 2.293182 6.231764 3.357417 4.113790 36 H 2.448535 7.257896 10.605624 6.040247 6.851783 37 H 4.423350 8.746790 11.359954 6.573365 7.305134 38 H 6.769945 10.822353 12.672215 7.978562 8.813872 39 H 7.122435 9.754819 9.733813 5.794074 7.481590 40 H 4.926480 7.376911 7.951152 3.621210 5.634002 41 H 6.560884 4.513687 2.589484 2.251416 3.783337 42 H 8.877831 4.504662 2.597954 5.994367 6.124660 43 H 7.374782 2.555546 4.510125 5.769686 5.443074 44 H 4.150142 2.316541 6.160255 3.362021 2.072115 45 H 3.497727 3.846415 6.772707 2.720715 2.044752 46 H 4.208341 4.651577 5.471088 2.631257 5.190632 47 H 3.463402 4.388636 6.572768 3.946068 5.962720 48 H 4.611384 3.467148 4.882055 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454154 6.447357 0.000000 9 N 9.196284 11.292774 7.632421 0.000000 10 C 1.321811 1.358183 5.751499 9.978768 0.000000 11 C 2.203508 1.322465 5.677492 11.358532 2.087324 12 C 2.435165 3.603378 3.376509 10.048973 3.474086 13 C 3.297626 4.423121 2.970254 10.011173 4.295849 14 C 4.612385 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793018 16 C 4.719084 6.438231 1.305107 8.894050 5.992582 17 C 6.040681 8.045474 2.306748 7.760501 7.356301 18 C 5.254925 7.380237 1.378678 6.862404 6.562652 19 C 8.263148 10.416503 6.486574 1.163234 9.130073 20 C 5.645783 7.885269 2.462908 5.393073 6.872463 21 C 6.558022 8.809359 3.732676 4.832399 7.739409 22 C 7.283215 9.535002 4.877867 3.510336 8.358325 23 C 7.209289 9.425712 5.089825 2.592202 8.194198 24 C 6.387367 8.565309 4.252130 3.510752 7.376139 25 C 5.554328 7.757577 2.871241 4.833405 6.675274 26 C 4.022047 4.382243 4.426712 11.344536 4.658227 27 C 4.395712 4.503181 5.181386 11.507769 4.786482 28 C 5.481062 5.080228 6.530860 12.820562 5.633219 29 C 6.173696 5.529231 7.207712 13.914084 6.303721 30 C 5.914344 5.426699 6.690327 13.789429 6.206303 31 C 4.907505 4.872139 5.365872 12.571369 5.432731 32 H 2.101094 2.151207 6.372862 9.687429 1.081956 33 H 3.232378 2.149389 6.170389 12.301041 3.147187 34 H 3.264261 5.060656 1.905896 8.162668 4.412966 35 H 5.086833 6.130627 3.322062 10.947667 6.144325 36 H 6.910972 8.933568 3.350827 7.717502 8.209987 37 H 6.925014 9.127028 4.073598 5.635910 8.128655 38 H 8.113116 10.343779 5.835926 3.493380 9.155677 39 H 6.647448 8.716714 4.891949 3.494458 7.518360 40 H 5.144520 7.245157 2.525586 5.647240 6.243915 41 H 4.187509 4.578684 4.923089 10.697836 4.595482 42 H 7.121481 6.255969 8.280706 14.914973 7.129215 43 H 6.711355 6.091841 7.452588 14.704125 6.973332 44 H 3.263084 3.954708 4.085547 10.978415 4.118128 45 H 2.526080 4.187406 2.767280 9.223270 3.753213 46 H 5.648328 6.986842 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546635 7.753330 48 H 6.086304 6.954972 4.179108 11.326752 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214763 4.789605 4.817591 3.915573 4.672448 18 C 6.681893 4.387866 4.269909 3.670713 4.346585 19 C 10.396053 8.971874 8.927516 8.919752 9.263272 20 C 7.401562 5.369092 5.282515 4.933462 5.478186 21 C 8.388076 6.412011 6.528090 6.146236 6.768949 22 C 9.270452 7.492076 7.594621 7.344524 7.885110 23 C 9.277125 7.683347 7.628589 7.543235 7.934191 24 C 8.395056 6.839669 6.597502 6.598948 6.872915 25 C 7.416396 5.641227 5.342341 5.236995 5.562473 26 C 3.319585 2.518513 1.525002 2.538037 2.997854 27 C 3.753810 3.588187 2.534659 3.622757 3.664212 28 C 4.417593 4.729977 3.809727 4.770055 4.655048 29 C 4.715405 5.090299 4.354601 5.125925 5.093126 30 C 4.371146 4.400294 3.851730 4.424434 4.633796 31 C 3.675130 3.114059 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638135 7.643813 33 H 1.081053 2.858480 3.602576 4.874221 5.926034 34 H 4.417096 2.666545 1.923658 2.469575 3.064863 35 H 4.905214 2.735921 2.168879 1.093349 2.154189 36 H 8.131765 5.747495 5.876880 4.951727 5.671576 37 H 8.626694 6.565169 6.820554 6.312867 7.046642 38 H 10.105437 8.352821 8.556164 8.275198 8.863435 39 H 8.648182 7.296788 6.938583 7.074613 7.214793 40 H 6.871226 5.155255 4.626772 4.613642 4.791279 41 H 4.049895 3.829038 2.726348 3.862650 3.817543 42 H 5.548067 6.138614 5.438495 6.176472 6.056382 43 H 5.011829 5.081147 4.701149 5.099716 5.346151 44 H 2.716419 1.091080 2.189687 2.810762 4.223002 45 H 3.299290 1.091271 2.177345 2.733164 4.179260 46 H 6.092716 4.227578 2.788826 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028463 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327683 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247863 5.755891 10.289685 6.762626 27 C 4.871916 7.235856 6.549789 10.518401 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224673 7.967878 12.730213 9.097205 31 C 4.534458 6.863064 6.616156 11.491183 7.769880 32 H 6.779094 7.959113 7.076870 8.932378 7.177172 33 H 5.731350 7.622710 7.225771 11.308410 8.093554 34 H 2.422300 4.171971 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741354 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883572 4.634031 2.675963 3.408639 40 H 3.784648 4.035372 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751450 6.896695 42 H 7.643341 10.059211 9.629358 13.923133 10.616100 43 H 6.521971 8.787881 8.672033 13.626736 9.876212 44 H 3.379336 5.139165 5.008485 9.884916 6.130430 45 H 2.556997 3.927578 3.540480 8.132492 4.485907 46 H 2.766967 4.795889 4.187357 8.573601 5.083722 47 H 2.690367 4.482026 4.395352 9.436032 5.582103 48 H 3.436368 5.706800 5.403095 10.241345 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036100 9.076942 9.030516 7.921749 6.711691 27 C 8.697519 9.604569 9.358081 8.135702 7.051834 28 C 10.080760 10.987754 10.716411 9.471824 8.412620 29 C 10.846397 11.853072 11.707765 10.517460 9.376815 30 C 10.332236 11.439092 11.456816 10.361065 9.131148 31 C 8.978959 10.109842 10.189425 9.146387 7.884607 32 H 7.953414 8.405627 8.137952 7.374134 6.863317 33 H 9.106180 10.073665 10.139018 9.241047 8.182245 34 H 5.102341 5.998096 5.845657 4.729258 3.534879 35 H 6.804447 8.074369 8.403125 7.546236 6.171273 36 H 2.932160 4.252794 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246794 9.039211 8.661636 7.387491 6.404956 42 H 11.923441 12.919001 12.744599 11.533577 10.414942 43 H 11.065229 12.224283 12.324732 11.274511 10.011872 44 H 7.094947 8.253683 8.566952 7.790825 6.554461 45 H 5.426291 6.526789 6.825529 6.107143 4.917422 46 H 6.440456 7.428088 7.307358 6.150516 4.919922 47 H 6.779501 7.936372 8.091963 7.127357 5.814957 48 H 7.831839 8.934886 8.934872 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626035 5.614268 6.433270 7.194607 7.204511 33 H 3.176277 3.711883 4.125802 4.112253 3.624207 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340593 9.143454 10.514100 11.166338 10.527682 38 H 10.055287 10.628591 12.014155 12.850220 12.390131 39 H 8.143769 8.172660 9.454015 10.591806 10.577431 40 H 5.892789 6.116259 7.454019 8.466869 8.313124 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324177 3.653333 4.731676 5.436122 5.219456 47 H 4.007229 4.726322 5.636800 5.956638 5.402028 48 H 2.666368 3.192230 3.926180 4.231802 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117033 4.163293 0.000000 34 H 4.434857 5.044007 4.993931 0.000000 35 H 2.835623 7.123659 4.774173 3.473888 0.000000 36 H 7.861271 8.764081 8.543540 5.214780 5.207965 37 H 9.150641 8.408850 9.278473 5.630705 6.818250 38 H 11.044628 9.160902 10.911519 7.021590 8.942630 39 H 9.440460 7.427857 9.520323 5.018667 8.083984 40 H 7.126352 6.498500 7.599629 2.751377 5.630529 41 H 3.369672 5.279347 4.275033 3.172778 4.523958 42 H 3.390752 7.975482 4.879320 6.933501 6.066878 43 H 2.136528 7.992451 4.119444 6.556798 4.579393 44 H 2.813768 5.156423 2.672540 3.645168 2.555730 45 H 4.109712 4.603856 3.784606 2.558798 3.023235 46 H 4.246722 7.427924 6.272321 2.645041 3.063049 47 H 4.425812 8.602357 6.839895 3.872952 2.511968 48 H 3.061887 7.887112 5.750235 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312095 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303054 4.960268 4.307108 0.000000 40 H 4.764327 4.301390 4.959176 2.472164 0.000000 41 H 8.207377 8.803436 10.084958 7.322853 5.424622 42 H 11.096205 12.249377 13.921537 11.566290 9.484646 43 H 9.735223 11.177740 13.144248 11.542869 9.235227 44 H 6.030018 7.106978 9.060937 8.305962 6.113289 45 H 4.832913 5.529076 7.345063 6.678269 4.606695 46 H 5.806802 6.876028 8.452956 6.377243 4.041470 47 H 5.372137 6.964921 8.865002 7.546066 5.158728 48 H 6.702954 8.111822 9.923882 8.087081 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997109 4.539375 0.000000 45 H 4.566424 7.202120 6.090175 1.771737 0.000000 46 H 3.494471 6.390172 6.053967 4.766587 4.410884 47 H 4.896048 6.869608 5.980934 4.904256 4.824941 48 H 3.557450 5.127816 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527394368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000022 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3148 1665. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3642 726. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000800 0.000000357 2 9 0.000000282 0.000001145 0.000000701 3 9 -0.000000541 0.000000296 -0.000000155 4 8 -0.000000146 -0.000000037 -0.000000283 5 7 0.000000727 -0.000000108 0.000000164 6 7 0.000000988 -0.000000687 0.000000347 7 7 0.000000928 -0.000000656 0.000000283 8 7 -0.000000323 0.000000128 -0.000000130 9 7 -0.000000430 -0.000002086 -0.000001216 10 6 0.000000977 -0.000000864 0.000000134 11 6 0.000001078 0.000000061 0.000000504 12 6 0.000000489 0.000000030 0.000000353 13 6 0.000000083 0.000000405 0.000000151 14 6 -0.000000211 0.000000652 0.000000250 15 6 -0.000000679 0.000000810 0.000000022 16 6 -0.000000028 0.000000471 0.000000085 17 6 -0.000000018 0.000000374 0.000000114 18 6 -0.000000129 -0.000000081 0.000000050 19 6 -0.000000358 -0.000001745 -0.000001007 20 6 -0.000000166 -0.000000455 -0.000000252 21 6 0.000000006 -0.000000620 -0.000000350 22 6 0.000000071 -0.000001071 -0.000000575 23 6 -0.000000377 -0.000001277 -0.000000752 24 6 -0.000000518 -0.000001171 -0.000000748 25 6 -0.000000370 -0.000000774 -0.000000515 26 6 -0.000000020 0.000000514 0.000000252 27 6 -0.000000227 0.000000316 -0.000000034 28 6 -0.000000321 0.000000467 0.000000110 29 6 -0.000000154 0.000000898 0.000000313 30 6 0.000000080 0.000001098 0.000000485 31 6 0.000000098 0.000000942 0.000000489 32 1 0.000001089 -0.000001210 0.000000028 33 1 0.000000979 0.000000151 0.000000643 34 1 -0.000000238 -0.000000179 -0.000000037 35 1 -0.000000048 0.000001006 0.000000426 36 1 0.000000087 0.000000343 0.000000214 37 1 0.000000170 -0.000000375 -0.000000093 38 1 0.000000087 -0.000001142 -0.000000503 39 1 -0.000000658 -0.000001397 -0.000000969 40 1 -0.000000565 -0.000000644 -0.000000606 41 1 -0.000000378 0.000000012 -0.000000206 42 1 -0.000000210 0.000001008 0.000000366 43 1 0.000000170 0.000001406 0.000000754 44 1 0.000000688 0.000000502 0.000000550 45 1 0.000000577 0.000000085 0.000000404 46 1 -0.000000882 0.000000558 -0.000000225 47 1 -0.000000873 0.000001077 0.000000035 48 1 -0.000000761 0.000001026 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000047 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 DE= 2.14D-11 DEPred=-1.51D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00266 0.00303 0.00403 0.00487 Eigenvalues --- 0.00803 0.00946 0.01204 0.01416 0.01625 Eigenvalues --- 0.01798 0.01920 0.02039 0.02069 0.02084 Eigenvalues --- 0.02128 0.02141 0.02168 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02227 0.02230 Eigenvalues --- 0.02238 0.02253 0.02265 0.02300 0.02399 Eigenvalues --- 0.02485 0.02507 0.03125 0.04625 0.04649 Eigenvalues --- 0.04920 0.05115 0.05445 0.05541 0.05583 Eigenvalues --- 0.05730 0.06009 0.06627 0.06736 0.07123 Eigenvalues --- 0.07417 0.08533 0.08570 0.09856 0.12606 Eigenvalues --- 0.14989 0.15558 0.15817 0.15882 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16114 0.16172 0.16863 0.18460 Eigenvalues --- 0.18906 0.19316 0.20771 0.22018 0.22155 Eigenvalues --- 0.22418 0.22951 0.23120 0.23377 0.23885 Eigenvalues --- 0.24041 0.24622 0.24764 0.24864 0.24966 Eigenvalues --- 0.25087 0.25147 0.25806 0.26101 0.26836 Eigenvalues --- 0.27458 0.29284 0.29441 0.29642 0.31167 Eigenvalues --- 0.32412 0.33435 0.34443 0.34492 0.34525 Eigenvalues --- 0.34606 0.34696 0.34817 0.35303 0.35335 Eigenvalues --- 0.35414 0.35454 0.35472 0.35493 0.35575 Eigenvalues --- 0.35691 0.35960 0.35979 0.36388 0.36762 Eigenvalues --- 0.39811 0.40252 0.40984 0.41786 0.42335 Eigenvalues --- 0.42889 0.44116 0.45366 0.45766 0.46558 Eigenvalues --- 0.46796 0.46816 0.47442 0.47563 0.47951 Eigenvalues --- 0.48058 0.48346 0.49228 0.50703 0.51594 Eigenvalues --- 0.52250 0.53666 0.54200 0.56076 0.59267 Eigenvalues --- 0.63248 0.67583 1.25986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.04010079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83504381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -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 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.671518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699718 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392332 9.343756 -0.040613 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936915 7 7 0 2.679279 12.653631 4.564463 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199170 11.971753 10 6 0 3.039803 11.829206 5.581816 11 6 0 1.457595 12.233517 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370218 7.119797 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110650 6.362396 10.063649 22 6 0 0.819975 5.786433 10.912739 23 6 0 2.016238 5.273099 10.389650 24 6 0 2.265778 5.345112 9.011978 25 6 0 1.325316 5.920487 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886377 6.081032 33 1 0 0.798194 12.634444 3.524740 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020719 6.775715 10.485748 38 1 0 0.630771 5.739087 11.979697 39 1 0 3.190647 4.948028 8.607392 40 1 0 1.513749 5.969311 7.105195 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564406 11.471544 0.356838 44 1 0 -0.941930 11.087652 4.836918 45 1 0 -0.251064 10.115325 6.147009 46 1 0 -0.490822 6.496987 3.635828 47 1 0 -2.265867 6.520278 3.637770 48 1 0 -1.371841 7.427833 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447374 3.883063 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193175 3.086292 1.350519 7 N 7.633302 5.323899 5.678409 4.517555 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385851 9 N 9.349135 12.699272 13.139704 9.010133 10.180086 10 C 7.220185 5.842961 6.181293 4.074881 2.083277 11 C 6.595759 4.016522 5.282766 3.829023 1.345632 12 C 4.088675 3.015228 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059468 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202771 6.762267 8.013330 24 C 6.297176 9.316252 9.897200 5.605887 7.153555 25 C 4.981850 7.996991 8.961055 4.468055 6.130001 26 C 5.268143 2.374805 3.627136 2.359971 3.017733 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008385 6.917914 6.820384 4.797006 3.125481 33 H 6.775792 3.409982 5.107020 4.323312 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851771 37 H 4.423352 8.746759 11.359931 6.573337 7.305076 38 H 6.769947 10.822332 12.672197 7.978542 8.813835 39 H 7.122432 9.754844 9.733844 5.794106 7.481665 40 H 4.926475 7.376938 7.951186 3.621255 5.634086 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124651 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150116 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772704 2.720712 2.044753 46 H 4.208350 4.651580 5.471096 2.631255 5.190636 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196314 11.292818 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978813 0.000000 11 C 2.203509 1.322465 5.677504 11.358563 2.087324 12 C 2.435166 3.603378 3.376509 10.048977 3.474087 13 C 3.297621 4.423128 2.970255 10.011176 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364844 6.793020 16 C 4.719091 6.438235 1.305107 8.894049 5.992590 17 C 6.040684 8.045466 2.306748 7.760499 7.356302 18 C 5.254936 7.380243 1.378678 6.862403 6.562664 19 C 8.263177 10.416543 6.486573 1.163234 9.130115 20 C 5.645800 7.885286 2.462908 5.393072 6.872485 21 C 6.558004 8.809335 3.732672 4.832399 7.739392 22 C 7.283205 9.534990 4.877864 3.510335 8.358318 23 C 7.209314 9.425746 5.089825 2.592202 8.194235 24 C 6.387429 8.565385 4.252133 3.510752 7.376218 25 C 5.554391 7.757648 2.871246 4.833405 6.675349 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395690 4.503188 5.181388 11.507773 4.786468 28 C 5.481037 5.080229 6.530861 12.820566 5.633199 29 C 6.173674 5.529223 7.207713 13.914088 6.303699 30 C 5.914326 5.426686 6.690327 13.789432 6.206283 31 C 4.907491 4.872129 5.365872 12.571372 5.432716 32 H 2.101094 2.151207 6.372884 9.687485 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264267 5.060678 1.905897 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933555 3.350827 7.717498 8.209985 37 H 6.924965 9.126966 4.073590 5.635911 8.128601 38 H 8.113085 10.343742 5.835922 3.493380 9.155646 39 H 6.647539 8.716828 4.891954 3.494457 7.518475 40 H 5.144619 7.245269 2.525594 5.647240 6.244029 41 H 4.187487 4.578699 4.923092 10.697840 4.595471 42 H 7.121457 6.255960 8.280707 14.914977 7.129190 43 H 6.711339 6.091823 7.452588 14.704128 6.973311 44 H 3.263087 3.954703 4.085541 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986857 2.989970 9.638035 6.684665 47 H 6.643144 7.932922 3.470416 10.546625 7.753333 48 H 6.086296 6.954978 4.179104 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481238 17 C 7.214748 4.789590 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396080 8.971877 8.927518 8.919751 9.263265 20 C 7.401571 5.369088 5.282514 4.933461 5.478184 21 C 8.388048 6.411981 6.528073 6.146230 6.768953 22 C 9.270434 7.492052 7.594608 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934185 24 C 8.395116 6.839695 6.597518 6.598951 6.872903 25 C 7.416454 5.641255 5.342359 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125926 5.093130 30 C 4.371143 4.400295 3.851730 4.424434 4.633800 31 C 3.675126 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926048 34 H 4.417116 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626630 6.565115 6.820524 6.312857 7.046650 38 H 10.105396 8.352784 8.556144 8.275192 8.863439 39 H 8.648275 7.296832 6.938611 7.074619 7.214776 40 H 6.871321 5.155310 4.626808 4.613650 4.791257 41 H 4.049919 3.829036 2.726348 3.862652 3.817547 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179261 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875523 8.224669 7.967876 12.730216 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769879 32 H 6.779104 7.959120 7.076888 8.932431 7.177200 33 H 5.731346 7.622687 7.225766 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643342 10.059209 9.629357 13.923136 10.616101 43 H 6.521970 8.787876 8.672030 13.626738 9.876211 44 H 3.379325 5.139142 5.008471 9.884915 6.130420 45 H 2.556995 3.927563 3.540471 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706806 5.403095 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030518 7.921765 6.711708 27 C 8.697506 9.604558 9.358083 8.135720 7.051853 28 C 10.080747 10.987743 10.716414 9.471841 8.412638 29 C 10.846384 11.853060 11.707767 10.517477 9.376831 30 C 10.332221 11.439080 11.456817 10.361080 9.131164 31 C 8.978943 10.109830 10.189426 9.146402 7.884623 32 H 7.953403 8.405627 8.137998 7.374224 6.863401 33 H 9.106147 10.073642 10.139035 9.241101 8.182295 34 H 5.102327 5.998085 5.845658 4.729274 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039201 8.661639 7.387510 6.404976 42 H 11.923427 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324733 11.274525 10.011886 44 H 7.094912 8.253655 8.566949 7.790846 6.554481 45 H 5.426256 6.526761 6.825527 6.107166 4.917448 46 H 6.440460 7.428089 7.307350 6.150500 4.919905 47 H 6.779513 7.936380 8.091956 7.127337 5.814937 48 H 7.831840 8.934886 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433241 7.194577 7.204486 33 H 3.176299 3.711920 4.125840 4.112279 3.624218 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107024 36 H 7.302152 8.312180 9.600519 10.033457 9.220985 37 H 8.340564 9.143428 10.514074 11.166312 10.527653 38 H 10.055267 10.628572 12.014136 12.850200 12.390111 39 H 8.143797 8.172690 9.454045 10.591835 10.577458 40 H 5.892823 6.116295 7.454052 8.466900 8.313153 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938694 4.996663 4.060854 45 H 3.463082 4.490850 5.717364 6.142741 5.438352 46 H 3.324182 3.653340 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636805 5.956641 5.402031 48 H 2.666371 3.192233 3.926184 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469432 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993954 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861266 8.764087 8.543511 5.214778 5.207965 37 H 9.150612 8.408802 9.278404 5.630680 6.818239 38 H 11.044607 9.160877 10.911475 7.021573 8.942623 39 H 9.440487 7.427987 9.520408 5.018694 8.083992 40 H 7.126382 6.498622 7.599716 2.751422 5.630538 41 H 3.369672 5.279329 4.275075 3.172779 4.523959 42 H 3.390752 7.975448 4.879346 6.933501 6.066877 43 H 2.136528 7.992426 4.119444 6.556798 4.579391 44 H 2.813771 5.156423 2.672528 3.645166 2.555725 45 H 4.109715 4.603861 3.784600 2.558796 3.023242 46 H 4.246727 7.427926 6.272343 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803412 10.084941 7.322885 5.424661 42 H 11.096203 12.249351 13.921518 11.566318 9.484676 43 H 9.735218 11.177711 13.144227 11.542895 9.235254 44 H 6.029993 7.106918 9.060895 8.306000 6.113334 45 H 4.832896 5.529017 7.345022 6.678309 4.606747 46 H 5.806810 6.876037 8.452960 6.377220 4.041442 47 H 5.372151 6.964944 8.865017 7.546036 5.158691 48 H 6.702961 8.111827 9.923884 8.087066 5.702578 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539380 0.000000 45 H 4.566420 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390180 6.053972 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904250 4.824943 48 H 3.557452 5.127821 4.538186 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524371135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000023 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3297 3013. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000059 0.000000755 0.000000456 2 9 0.000000376 0.000001117 0.000000687 3 9 -0.000000478 0.000000257 -0.000000178 4 8 -0.000000099 -0.000000112 -0.000000143 5 7 0.000000673 -0.000000267 0.000000449 6 7 0.000000735 -0.000000553 0.000000099 7 7 0.000001344 -0.000000583 0.000000437 8 7 -0.000000116 0.000000079 -0.000000140 9 7 -0.000000405 -0.000002103 -0.000001193 10 6 0.000001003 -0.000000751 0.000000074 11 6 0.000000891 -0.000000248 0.000000453 12 6 0.000000601 0.000000242 0.000000326 13 6 -0.000000028 0.000000367 0.000000172 14 6 -0.000000219 0.000000604 0.000000184 15 6 -0.000000731 0.000000907 0.000000025 16 6 -0.000000206 0.000000516 0.000000197 17 6 -0.000000074 0.000000380 0.000000097 18 6 -0.000000146 -0.000000014 -0.000000026 19 6 -0.000000320 -0.000001744 -0.000000974 20 6 -0.000000170 -0.000000466 -0.000000376 21 6 -0.000000045 -0.000000606 -0.000000281 22 6 -0.000000120 -0.000001038 -0.000000489 23 6 -0.000000249 -0.000001351 -0.000000743 24 6 -0.000000438 -0.000001149 -0.000000812 25 6 -0.000000436 -0.000000707 -0.000000600 26 6 -0.000000051 0.000000523 0.000000201 27 6 -0.000000240 0.000000289 0.000000019 28 6 -0.000000383 0.000000536 0.000000052 29 6 -0.000000129 0.000000865 0.000000313 30 6 0.000000050 0.000001087 0.000000594 31 6 0.000000040 0.000000947 0.000000473 32 1 0.000001089 -0.000001218 0.000000034 33 1 0.000000941 0.000000220 0.000000563 34 1 -0.000000180 -0.000000168 -0.000000127 35 1 -0.000000037 0.000001000 0.000000429 36 1 0.000000031 0.000000354 0.000000173 37 1 0.000000180 -0.000000439 -0.000000090 38 1 0.000000057 -0.000001162 -0.000000490 39 1 -0.000000632 -0.000001370 -0.000000990 40 1 -0.000000525 -0.000000622 -0.000000570 41 1 -0.000000391 0.000000001 -0.000000192 42 1 -0.000000214 0.000001016 0.000000353 43 1 0.000000179 0.000001410 0.000000742 44 1 0.000000689 0.000000493 0.000000627 45 1 0.000000576 0.000000067 0.000000319 46 1 -0.000000849 0.000000547 -0.000000208 47 1 -0.000000849 0.000001083 0.000000029 48 1 -0.000000756 0.000001009 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000034 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= -1.91D-11 DEPred=-1.67D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00258 0.00306 0.00402 0.00503 Eigenvalues --- 0.00799 0.00943 0.01194 0.01421 0.01624 Eigenvalues --- 0.01798 0.01920 0.02038 0.02069 0.02083 Eigenvalues --- 0.02129 0.02140 0.02168 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02237 0.02253 0.02265 0.02301 0.02398 Eigenvalues --- 0.02485 0.02507 0.03122 0.04626 0.04644 Eigenvalues --- 0.04899 0.05110 0.05450 0.05541 0.05581 Eigenvalues --- 0.05739 0.05993 0.06606 0.06736 0.07127 Eigenvalues --- 0.07418 0.08532 0.08573 0.09847 0.12606 Eigenvalues --- 0.14975 0.15554 0.15810 0.15881 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16113 0.16175 0.16872 0.18418 Eigenvalues --- 0.18888 0.19323 0.20714 0.22014 0.22111 Eigenvalues --- 0.22376 0.22949 0.23103 0.23383 0.23886 Eigenvalues --- 0.24039 0.24624 0.24762 0.24862 0.24967 Eigenvalues --- 0.25086 0.25151 0.25810 0.26101 0.26841 Eigenvalues --- 0.27452 0.29304 0.29440 0.29640 0.31174 Eigenvalues --- 0.32407 0.33444 0.34433 0.34486 0.34522 Eigenvalues --- 0.34594 0.34695 0.34816 0.35302 0.35334 Eigenvalues --- 0.35414 0.35453 0.35472 0.35492 0.35574 Eigenvalues --- 0.35690 0.35961 0.35990 0.36381 0.36767 Eigenvalues --- 0.39802 0.40253 0.40983 0.41789 0.42331 Eigenvalues --- 0.42881 0.44098 0.45367 0.45699 0.46561 Eigenvalues --- 0.46783 0.46816 0.47436 0.47573 0.47953 Eigenvalues --- 0.48055 0.48366 0.49198 0.50681 0.51546 Eigenvalues --- 0.52202 0.53657 0.54193 0.56086 0.59256 Eigenvalues --- 0.63280 0.67550 1.25966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.01743150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87431538D-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 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 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2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 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-3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.672015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392321 9.343745 -0.040618 4 8 0 1.083738 8.428031 4.481594 5 7 0 1.110681 11.215301 5.090259 6 7 0 2.126698 10.941882 5.936930 7 7 0 2.679307 12.653603 4.564462 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039813 11.829187 5.581829 11 6 0 1.457621 12.233498 4.281782 12 6 0 -0.109579 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352617 8.344860 4.380030 15 6 0 -1.370229 7.119804 3.456187 16 6 0 -1.475517 7.895926 5.810565 17 6 0 -2.183674 7.277717 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681233 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110666 6.362365 10.063644 22 6 0 0.819961 5.786406 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265798 5.345156 9.011983 25 6 0 1.325333 5.920526 8.171773 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303899 9.708456 0.660224 29 6 0 0.340393 10.492295 0.044440 30 6 0 -0.778141 10.860162 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886354 6.081054 33 1 0 0.798231 12.634422 3.524721 34 1 0 0.897259 7.979436 5.330463 35 1 0 -2.210777 8.980025 4.144365 36 1 0 -2.733867 7.070138 8.961169 37 1 0 -1.020750 6.775652 10.485742 38 1 0 0.630745 5.739034 11.979689 39 1 0 3.190681 4.948102 8.607400 40 1 0 1.513778 5.969375 7.105203 41 1 0 1.961272 8.671027 2.422526 42 1 0 0.463672 10.805037 -0.986294 43 1 0 -1.564409 11.471547 0.356838 44 1 0 -0.941923 11.087661 4.836914 45 1 0 -0.251068 10.115331 6.147007 46 1 0 -0.490833 6.496992 3.635826 47 1 0 -2.265878 6.520286 3.637773 48 1 0 -1.371854 7.427841 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447384 3.883069 5.609921 2.853082 0.000000 6 N 5.940217 5.185096 6.193195 3.086295 1.350519 7 N 7.633313 5.323911 5.678404 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699269 13.139699 9.010129 10.180068 10 C 7.220189 5.842971 6.181308 4.074875 2.083277 11 C 6.595774 4.016532 5.282752 3.829007 1.345632 12 C 4.088687 3.015227 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879155 2.439889 3.848597 15 C 3.715506 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928281 18 C 2.543190 6.359245 8.774848 4.071426 5.348608 19 C 8.188744 11.582809 12.240491 7.975550 9.180425 20 C 3.982807 7.642869 9.471024 4.747996 6.061509 21 C 4.699171 8.734757 10.828189 6.070656 7.055299 22 C 6.073735 9.959971 11.623378 6.957538 7.966094 23 C 6.764584 10.225696 11.202767 6.762265 8.013316 24 C 6.297178 9.316241 9.897186 5.605873 7.153518 25 C 4.981851 7.996980 8.961042 4.468039 6.129964 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844374 3.617332 2.353043 4.949958 5.155228 30 C 6.932240 2.343675 3.610296 4.800116 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008385 6.917924 6.820406 4.797003 3.125481 33 H 6.775814 3.409993 5.106987 4.323291 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257894 10.605624 6.040246 6.851779 37 H 4.423350 8.746781 11.359947 6.573357 7.305116 38 H 6.769946 10.822346 12.672209 7.978556 8.813859 39 H 7.122434 9.754826 9.733821 5.794083 7.481609 40 H 4.926479 7.376918 7.951161 3.621222 5.634024 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443073 44 H 4.150136 2.316542 6.160255 3.362021 2.072115 45 H 3.497723 3.846416 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463406 4.388635 6.572770 3.946068 5.962720 48 H 4.611386 3.467148 4.882057 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196288 11.292781 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978776 0.000000 11 C 2.203508 1.322465 5.677495 11.358537 2.087324 12 C 2.435165 3.603378 3.376509 10.048972 3.474087 13 C 3.297625 4.423123 2.970254 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743767 6.946217 3.172090 10.364850 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040681 8.045471 2.306748 7.760500 7.356300 18 C 5.254927 7.380237 1.378678 6.862404 6.562653 19 C 8.263152 10.416509 6.486574 1.163234 9.130080 20 C 5.645786 7.885271 2.462908 5.393073 6.872467 21 C 6.558014 8.809349 3.732675 4.832399 7.739401 22 C 7.283209 9.534995 4.877866 3.510335 8.358319 23 C 7.209292 9.425717 5.089825 2.592202 8.194204 24 C 6.387381 8.565327 4.252131 3.510752 7.376158 25 C 5.554343 7.757594 2.871243 4.833405 6.675292 26 C 4.022043 4.382243 4.426712 11.344536 4.658224 27 C 4.395706 4.503182 5.181387 11.507769 4.786478 28 C 5.481055 5.080227 6.530860 12.820561 5.633213 29 C 6.173691 5.529229 7.207712 13.914084 6.303715 30 C 5.914340 5.426696 6.690327 13.789428 6.206298 31 C 4.907502 4.872137 5.365872 12.571369 5.432727 32 H 2.101094 2.151207 6.372866 9.687438 1.081956 33 H 3.232378 2.149390 6.170390 12.301045 3.147187 34 H 3.264262 5.060661 1.905896 8.162668 4.412969 35 H 5.086833 6.130627 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209985 37 H 6.924998 9.127008 4.073596 5.635910 8.128637 38 H 8.113104 10.343765 5.835925 3.493380 9.155665 39 H 6.647471 8.716742 4.891951 3.494457 7.518389 40 H 5.144546 7.245186 2.525589 5.647240 6.243944 41 H 4.187503 4.578687 4.923090 10.697835 4.595478 42 H 7.121475 6.255967 8.280706 14.914973 7.129208 43 H 6.711351 6.091837 7.452587 14.704125 6.973327 44 H 3.263085 3.954707 4.085545 10.978414 4.118128 45 H 2.526082 4.187406 2.767280 9.223269 3.753215 46 H 5.648327 6.986846 2.989974 9.638043 6.684661 47 H 6.643144 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179108 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672450 18 C 6.681892 4.387863 4.269908 3.670713 4.346585 19 C 10.396057 8.971873 8.927515 8.919752 9.263270 20 C 7.401563 5.369090 5.282514 4.933461 5.478186 21 C 8.388066 6.412002 6.528085 6.146234 6.768951 22 C 9.270444 7.492068 7.594616 7.344522 7.885111 23 C 9.277128 7.683346 7.628589 7.543235 7.934190 24 C 8.395070 6.839675 6.597506 6.598949 6.872913 25 C 7.416411 5.641234 5.342345 5.236996 5.562470 26 C 3.319587 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664213 28 C 4.417596 4.729976 3.809727 4.770056 4.655050 29 C 4.715406 5.090298 4.354601 5.125925 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643813 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417100 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131760 5.747490 5.876879 4.951727 5.671578 37 H 8.626675 6.565152 6.820545 6.312864 7.046645 38 H 10.105423 8.352809 8.556158 8.275196 8.863437 39 H 8.648205 7.296799 6.938590 7.074615 7.214789 40 H 6.871251 5.155270 4.626782 4.613644 4.791273 41 H 4.049901 3.829037 2.726348 3.862650 3.817544 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081147 4.701149 5.099716 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171188 1.092970 48 H 5.883201 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235855 6.549788 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224672 7.967878 12.730213 9.097205 31 C 4.534457 6.863062 6.616155 11.491183 7.769879 32 H 6.779096 7.959114 7.076873 8.932387 7.177177 33 H 5.731349 7.622704 7.225769 11.308413 8.093553 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751450 6.896695 42 H 7.643342 10.059210 9.629358 13.923133 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876212 44 H 3.379333 5.139159 5.008481 9.884915 6.130427 45 H 2.556996 3.927573 3.540477 8.132491 4.485905 46 H 2.766967 4.795891 4.187357 8.573599 5.083721 47 H 2.690368 4.482029 4.395354 9.436031 5.582103 48 H 3.436368 5.706802 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030516 7.921753 6.711695 27 C 8.697515 9.604565 9.358080 8.135706 7.051839 28 C 10.080756 10.987750 10.716411 9.471828 8.412625 29 C 10.846393 11.853068 11.707764 10.517464 9.376819 30 C 10.332232 11.439088 11.456815 10.361069 9.131152 31 C 8.978954 10.109838 10.189425 9.146390 7.884611 32 H 7.953407 8.405622 8.137960 7.374155 6.863337 33 H 9.106169 10.073656 10.139020 9.241060 8.182257 34 H 5.102336 5.998092 5.845656 4.729262 3.534884 35 H 6.804446 8.074367 8.403125 7.546238 6.171275 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661636 7.387496 6.404961 42 H 11.923436 12.918997 12.744599 11.533581 10.414946 43 H 11.065225 12.224279 12.324731 11.274514 10.011876 44 H 7.094937 8.253675 8.566950 7.790830 6.554466 45 H 5.426280 6.526780 6.825528 6.107149 4.917429 46 H 6.440458 7.428089 7.307356 6.150512 4.919918 47 H 6.779506 7.936375 8.091962 7.127352 5.814952 48 H 7.831840 8.934886 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614262 6.433262 7.194599 7.204505 33 H 3.176283 3.711892 4.125811 4.112260 3.624211 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600519 10.033459 9.220988 37 H 8.340584 9.143446 10.514092 11.166330 10.527673 38 H 10.055280 10.628585 12.014148 12.850214 12.390124 39 H 8.143776 8.172668 9.454022 10.591814 10.577438 40 H 5.892798 6.116268 7.454028 8.466878 8.313132 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192231 3.926181 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044009 4.993937 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764081 8.543532 5.214779 5.207965 37 H 9.150632 8.408833 9.278453 5.630697 6.818246 38 H 11.044621 9.160890 10.911504 7.021584 8.942628 39 H 9.440467 7.427889 9.520344 5.018674 8.083986 40 H 7.126360 6.498532 7.599652 2.751389 5.630532 41 H 3.369672 5.279341 4.275043 3.172778 4.523959 42 H 3.390752 7.975473 4.879327 6.933501 6.066878 43 H 2.136528 7.992445 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109712 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427923 6.272326 2.645040 3.063049 47 H 4.425812 8.602357 6.839898 3.872952 2.511968 48 H 3.061887 7.887110 5.750240 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312101 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803428 10.084952 7.322861 5.424633 42 H 11.096204 12.249369 13.921531 11.566297 9.484654 43 H 9.735222 11.177731 13.144241 11.542876 9.235235 44 H 6.030012 7.106961 9.060924 8.305972 6.113302 45 H 4.832908 5.529058 7.345050 6.678280 4.606709 46 H 5.806805 6.876031 8.452958 6.377237 4.041463 47 H 5.372141 6.964929 8.865007 7.546058 5.158718 48 H 6.702956 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997110 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494473 6.390174 6.053968 4.766586 4.410884 47 H 4.896050 6.869609 5.980934 4.904254 4.824942 48 H 3.557451 5.127818 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527327230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2795 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000041 0.000000817 0.000000340 2 9 0.000000296 0.000001144 0.000000697 3 9 -0.000000535 0.000000288 -0.000000154 4 8 -0.000000190 -0.000000033 -0.000000193 5 7 0.000000871 -0.000000053 0.000000221 6 7 0.000000851 -0.000000679 0.000000230 7 7 0.000000939 -0.000000539 0.000000202 8 7 -0.000000289 0.000000088 -0.000000029 9 7 -0.000000402 -0.000002104 -0.000001190 10 6 0.000000988 -0.000000958 0.000000247 11 6 0.000000944 -0.000000076 0.000000479 12 6 0.000000529 0.000000113 0.000000372 13 6 0.000000083 0.000000372 0.000000154 14 6 -0.000000200 0.000000672 0.000000220 15 6 -0.000000690 0.000000812 0.000000009 16 6 -0.000000084 0.000000476 0.000000121 17 6 0.000000042 0.000000345 0.000000129 18 6 -0.000000098 -0.000000054 -0.000000045 19 6 -0.000000358 -0.000001745 -0.000001005 20 6 -0.000000192 -0.000000443 -0.000000294 21 6 0.000000017 -0.000000622 -0.000000324 22 6 0.000000005 -0.000001044 -0.000000550 23 6 -0.000000351 -0.000001285 -0.000000772 24 6 -0.000000510 -0.000001166 -0.000000780 25 6 -0.000000384 -0.000000771 -0.000000522 26 6 -0.000000016 0.000000514 0.000000236 27 6 -0.000000257 0.000000320 -0.000000003 28 6 -0.000000301 0.000000467 0.000000089 29 6 -0.000000163 0.000000895 0.000000309 30 6 0.000000055 0.000001105 0.000000513 31 6 0.000000121 0.000000923 0.000000491 32 1 0.000001137 -0.000001198 0.000000048 33 1 0.000001015 0.000000151 0.000000659 34 1 -0.000000210 -0.000000158 -0.000000114 35 1 -0.000000052 0.000000994 0.000000430 36 1 0.000000062 0.000000346 0.000000215 37 1 0.000000166 -0.000000389 -0.000000094 38 1 0.000000078 -0.000001148 -0.000000502 39 1 -0.000000651 -0.000001389 -0.000000976 40 1 -0.000000556 -0.000000637 -0.000000590 41 1 -0.000000383 0.000000012 -0.000000209 42 1 -0.000000210 0.000001012 0.000000358 43 1 0.000000173 0.000001408 0.000000749 44 1 0.000000689 0.000000485 0.000000575 45 1 0.000000574 0.000000078 0.000000368 46 1 -0.000000880 0.000000555 -0.000000222 47 1 -0.000000870 0.000001078 0.000000036 48 1 -0.000000760 0.000001019 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000032 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= 1.00D-11 DEPred=-8.67D-12 R=-1.15D+00 Trust test=-1.15D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00265 0.00304 0.00402 0.00487 Eigenvalues --- 0.00802 0.00946 0.01204 0.01417 0.01625 Eigenvalues --- 0.01798 0.01920 0.02039 0.02069 0.02084 Eigenvalues --- 0.02128 0.02141 0.02168 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02227 0.02230 Eigenvalues --- 0.02238 0.02253 0.02266 0.02301 0.02399 Eigenvalues --- 0.02485 0.02507 0.03125 0.04625 0.04649 Eigenvalues --- 0.04918 0.05114 0.05445 0.05541 0.05582 Eigenvalues --- 0.05730 0.06010 0.06627 0.06737 0.07125 Eigenvalues --- 0.07418 0.08534 0.08571 0.09857 0.12606 Eigenvalues --- 0.14988 0.15559 0.15816 0.15885 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16115 0.16173 0.16865 0.18465 Eigenvalues --- 0.18909 0.19317 0.20752 0.22018 0.22151 Eigenvalues --- 0.22412 0.22952 0.23123 0.23376 0.23883 Eigenvalues --- 0.24038 0.24622 0.24764 0.24864 0.24967 Eigenvalues --- 0.25087 0.25146 0.25808 0.26107 0.26827 Eigenvalues --- 0.27457 0.29297 0.29440 0.29640 0.31171 Eigenvalues --- 0.32415 0.33438 0.34443 0.34492 0.34524 Eigenvalues --- 0.34606 0.34695 0.34817 0.35309 0.35337 Eigenvalues --- 0.35414 0.35454 0.35473 0.35493 0.35581 Eigenvalues --- 0.35691 0.35961 0.35979 0.36383 0.36774 Eigenvalues --- 0.39807 0.40265 0.40976 0.41784 0.42335 Eigenvalues --- 0.42889 0.44118 0.45366 0.45761 0.46561 Eigenvalues --- 0.46804 0.46816 0.47443 0.47567 0.47952 Eigenvalues --- 0.48062 0.48343 0.49229 0.50678 0.51577 Eigenvalues --- 0.52236 0.53665 0.54191 0.56078 0.59273 Eigenvalues --- 0.63274 0.67577 1.25981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.82254045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84265981D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 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2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.658833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699718 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343756 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936916 7 7 0 2.679281 12.653629 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199171 11.971753 10 6 0 3.039804 11.829204 5.581817 11 6 0 1.457596 12.233516 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981142 4.681218 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016238 5.273099 10.389649 24 6 0 2.265779 5.345115 9.011978 25 6 0 1.325317 5.920489 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886375 6.081034 33 1 0 0.798196 12.634443 3.524739 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733861 7.070150 8.961173 37 1 0 -1.020721 6.775711 10.485748 38 1 0 0.630770 5.739084 11.979697 39 1 0 3.190649 4.948033 8.607393 40 1 0 1.513750 5.969314 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087653 4.836918 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496987 3.635828 47 1 0 -2.265868 6.520278 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447375 3.883064 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193177 3.086292 1.350519 7 N 7.633302 5.323900 5.678409 4.517554 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139704 9.010133 10.180085 10 C 7.220185 5.842962 6.181294 4.074880 2.083277 11 C 6.595760 4.016522 5.282766 3.829022 1.345632 12 C 4.088675 3.015228 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240495 7.975553 9.180440 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055283 22 C 6.073735 9.959963 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202770 6.762267 8.013329 24 C 6.297176 9.316251 9.897199 5.605886 7.153553 25 C 4.981850 7.996990 8.961054 4.468054 6.129998 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917914 6.820385 4.797006 3.125481 33 H 6.775794 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448536 7.257888 10.605625 6.040244 6.851771 37 H 4.423352 8.746760 11.359932 6.573338 7.305079 38 H 6.769947 10.822333 12.672198 7.978543 8.813836 39 H 7.122432 9.754843 9.733843 5.794105 7.481662 40 H 4.926476 7.376937 7.951184 3.621253 5.634082 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150117 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772704 2.720712 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447372 0.000000 9 N 9.196312 11.292815 7.632421 0.000000 10 C 1.321811 1.358183 5.751517 9.978810 0.000000 11 C 2.203509 1.322465 5.677503 11.358561 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364844 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045466 2.306748 7.760499 7.356301 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263175 10.416540 6.486573 1.163234 9.130113 20 C 5.645799 7.885284 2.462908 5.393072 6.872484 21 C 6.558004 8.809335 3.732672 4.832399 7.739392 22 C 7.283204 9.534990 4.877864 3.510335 8.358317 23 C 7.209313 9.425744 5.089825 2.592202 8.194233 24 C 6.387426 8.565381 4.252133 3.510752 7.376214 25 C 5.554387 7.757645 2.871245 4.833405 6.675345 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395691 4.503187 5.181388 11.507773 4.786469 28 C 5.481038 5.080229 6.530861 12.820565 5.633200 29 C 6.173675 5.529224 7.207713 13.914087 6.303700 30 C 5.914327 5.426687 6.690327 13.789432 6.206284 31 C 4.907492 4.872130 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372882 9.687482 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264266 5.060677 1.905897 8.162670 4.412980 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910972 8.933555 3.350827 7.717498 8.209985 37 H 6.924966 9.126968 4.073590 5.635911 8.128603 38 H 8.113086 10.343743 5.835922 3.493380 9.155647 39 H 6.647535 8.716822 4.891954 3.494457 7.518469 40 H 5.144615 7.245264 2.525594 5.647240 6.244023 41 H 4.187488 4.578698 4.923092 10.697839 4.595472 42 H 7.121458 6.255960 8.280707 14.914977 7.129192 43 H 6.711340 6.091824 7.452588 14.704128 6.973312 44 H 3.263087 3.954703 4.085541 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986856 2.989970 9.638035 6.684664 47 H 6.643143 7.932922 3.470416 10.546626 7.753332 48 H 6.086297 6.954978 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214748 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396079 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388048 6.411982 6.528074 6.146231 6.768953 22 C 9.270434 7.492053 7.594608 7.344519 7.885111 23 C 9.277146 7.683348 7.628590 7.543234 7.934185 24 C 8.395113 6.839693 6.597518 6.598951 6.872903 25 C 7.416451 5.641254 5.342358 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125926 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876875 4.951728 5.671584 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105398 8.352785 8.556145 8.275192 8.863439 39 H 8.648270 7.296830 6.938610 7.074619 7.214777 40 H 6.871317 5.155307 4.626807 4.613649 4.791258 41 H 4.049917 3.829036 2.726348 3.862652 3.817547 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875524 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076887 8.932428 7.177198 33 H 5.731346 7.622688 7.225766 11.308431 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643342 10.059209 9.629357 13.923136 10.616101 43 H 6.521970 8.787876 8.672031 13.626737 9.876211 44 H 3.379325 5.139143 5.008472 9.884915 6.130421 45 H 2.556995 3.927563 3.540471 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403095 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604558 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707766 10.517476 9.376830 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953402 8.405626 8.137995 7.374220 6.863397 33 H 9.106148 10.073642 10.139033 9.241098 8.182293 34 H 5.102327 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246782 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324733 11.274525 10.011886 44 H 7.094913 8.253656 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150500 4.919906 47 H 6.779513 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194578 7.204487 33 H 3.176298 3.711919 4.125838 4.112278 3.624218 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107024 36 H 7.302152 8.312180 9.600519 10.033457 9.220985 37 H 8.340566 9.143429 10.514075 11.166313 10.527654 38 H 10.055268 10.628573 12.014136 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577457 40 H 5.892821 6.116293 7.454051 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938693 4.996663 4.060854 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402031 48 H 2.666371 3.192233 3.926184 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044019 4.993953 0.000000 35 H 2.835622 7.123659 4.774166 3.473888 0.000000 36 H 7.861266 8.764086 8.543512 5.214778 5.207965 37 H 9.150613 8.408803 9.278407 5.630681 6.818239 38 H 11.044608 9.160877 10.911476 7.021573 8.942624 39 H 9.440485 7.427981 9.520404 5.018693 8.083992 40 H 7.126381 6.498617 7.599712 2.751420 5.630538 41 H 3.369672 5.279329 4.275073 3.172779 4.523959 42 H 3.390752 7.975450 4.879345 6.933501 6.066877 43 H 2.136528 7.992427 4.119444 6.556798 4.579391 44 H 2.813771 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427926 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803412 10.084941 7.322883 5.424659 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542894 9.235253 44 H 6.029994 7.106921 9.060897 8.305998 6.113332 45 H 4.832897 5.529019 7.345024 6.678308 4.606745 46 H 5.806810 6.876037 8.452960 6.377221 4.041443 47 H 5.372150 6.964943 8.865016 7.546037 5.158693 48 H 6.702961 8.111827 9.923884 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566420 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053972 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904251 4.824943 48 H 3.557452 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524792782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3014 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3297 3013. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000043 0.000000762 0.000000427 2 9 0.000000361 0.000001127 0.000000690 3 9 -0.000000490 0.000000261 -0.000000171 4 8 -0.000000131 -0.000000097 -0.000000131 5 7 0.000000722 -0.000000257 0.000000445 6 7 0.000000708 -0.000000522 0.000000052 7 7 0.000001314 -0.000000520 0.000000363 8 7 -0.000000158 0.000000094 -0.000000133 9 7 -0.000000364 -0.000002126 -0.000001156 10 6 0.000001000 -0.000000838 0.000000163 11 6 0.000000887 -0.000000281 0.000000486 12 6 0.000000603 0.000000238 0.000000349 13 6 -0.000000009 0.000000368 0.000000173 14 6 -0.000000215 0.000000637 0.000000185 15 6 -0.000000717 0.000000884 0.000000019 16 6 -0.000000166 0.000000499 0.000000193 17 6 -0.000000072 0.000000362 0.000000134 18 6 -0.000000148 0.000000003 -0.000000086 19 6 -0.000000561 -0.000001604 -0.000001191 20 6 -0.000000176 -0.000000466 -0.000000361 21 6 -0.000000016 -0.000000633 -0.000000214 22 6 0.000000046 -0.000001110 -0.000000550 23 6 -0.000000185 -0.000001382 -0.000000684 24 6 -0.000000465 -0.000001164 -0.000000630 25 6 -0.000000369 -0.000000744 -0.000000581 26 6 -0.000000049 0.000000516 0.000000209 27 6 -0.000000254 0.000000296 0.000000020 28 6 -0.000000358 0.000000519 0.000000052 29 6 -0.000000140 0.000000872 0.000000313 30 6 0.000000045 0.000001093 0.000000582 31 6 0.000000064 0.000000935 0.000000476 32 1 0.000001097 -0.000001203 0.000000028 33 1 0.000000954 0.000000213 0.000000562 34 1 -0.000000173 -0.000000164 -0.000000143 35 1 -0.000000041 0.000000994 0.000000431 36 1 0.000000033 0.000000352 0.000000182 37 1 0.000000156 -0.000000434 -0.000000097 38 1 0.000000040 -0.000001161 -0.000000524 39 1 -0.000000657 -0.000001342 -0.000000996 40 1 -0.000000531 -0.000000605 -0.000000587 41 1 -0.000000385 0.000000000 -0.000000197 42 1 -0.000000212 0.000001015 0.000000353 43 1 0.000000181 0.000001410 0.000000743 44 1 0.000000685 0.000000493 0.000000619 45 1 0.000000574 0.000000066 0.000000314 46 1 -0.000000858 0.000000548 -0.000000211 47 1 -0.000000856 0.000001082 0.000000032 48 1 -0.000000757 0.000001011 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000043 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= 1.00D-11 DEPred=-7.66D-12 R=-1.31D+00 Trust test=-1.31D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00255 0.00307 0.00402 0.00513 Eigenvalues --- 0.00798 0.00942 0.01189 0.01422 0.01624 Eigenvalues --- 0.01799 0.01920 0.02038 0.02069 0.02083 Eigenvalues --- 0.02129 0.02140 0.02168 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02397 Eigenvalues --- 0.02485 0.02507 0.03121 0.04627 0.04645 Eigenvalues --- 0.04892 0.05111 0.05451 0.05541 0.05580 Eigenvalues --- 0.05747 0.05986 0.06598 0.06738 0.07132 Eigenvalues --- 0.07419 0.08533 0.08574 0.09845 0.12611 Eigenvalues --- 0.14996 0.15552 0.15805 0.15879 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16114 0.16175 0.16874 0.18395 Eigenvalues --- 0.18890 0.19322 0.20732 0.22010 0.22094 Eigenvalues --- 0.22357 0.22951 0.23099 0.23385 0.23886 Eigenvalues --- 0.24036 0.24619 0.24763 0.24863 0.24967 Eigenvalues --- 0.25086 0.25151 0.25812 0.26101 0.26835 Eigenvalues --- 0.27454 0.29313 0.29440 0.29640 0.31176 Eigenvalues --- 0.32414 0.33446 0.34431 0.34485 0.34521 Eigenvalues --- 0.34588 0.34695 0.34816 0.35305 0.35335 Eigenvalues --- 0.35414 0.35453 0.35472 0.35493 0.35579 Eigenvalues --- 0.35690 0.35962 0.35990 0.36377 0.36780 Eigenvalues --- 0.39796 0.40269 0.40887 0.41775 0.42335 Eigenvalues --- 0.42882 0.44100 0.45364 0.45765 0.46566 Eigenvalues --- 0.46783 0.46815 0.47448 0.47567 0.47955 Eigenvalues --- 0.48067 0.48344 0.49212 0.50645 0.51533 Eigenvalues --- 0.52192 0.53658 0.54184 0.56087 0.59263 Eigenvalues --- 0.63308 0.67553 1.25934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.73474934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87171074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.630082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699718 2 9 0 -1.992311 10.817552 2.789944 3 9 0 2.392317 9.343739 -0.040621 4 8 0 1.083737 8.428032 4.481594 5 7 0 1.110685 11.215301 5.090258 6 7 0 2.126698 10.941882 5.936933 7 7 0 2.679316 12.653594 4.564459 8 7 0 -0.489482 7.380067 6.492421 9 7 0 3.766432 4.199194 11.971754 10 6 0 3.039816 11.829182 5.581831 11 6 0 1.457630 12.233492 4.281777 12 6 0 -0.109578 10.439137 5.114531 13 6 0 -0.053060 9.196333 4.183066 14 6 0 -1.352618 8.344863 4.380032 15 6 0 -1.370232 7.119807 3.456189 16 6 0 -1.475518 7.895928 5.810566 17 6 0 -2.183675 7.277715 8.054574 18 6 0 -0.864122 7.030265 7.772279 19 6 0 2.981151 4.681236 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110674 6.362349 10.063643 22 6 0 0.819954 5.786391 10.912733 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265806 5.345174 9.011985 25 6 0 1.325341 5.920543 8.171776 26 6 0 0.072412 9.645730 2.731194 27 6 0 1.188933 9.284079 1.975296 28 6 0 1.303895 9.708452 0.660222 29 6 0 0.340390 10.492292 0.044438 30 6 0 -0.778142 10.860162 0.785750 31 6 0 -0.891004 10.436041 2.100111 32 1 0 3.998009 11.886349 6.081059 33 1 0 0.798244 12.634414 3.524712 34 1 0 0.897258 7.979438 5.330464 35 1 0 -2.210778 8.980028 4.144367 36 1 0 -2.733869 7.070135 8.961169 37 1 0 -1.020765 6.775623 10.485739 38 1 0 0.630732 5.739006 11.979686 39 1 0 3.190695 4.948133 8.607404 40 1 0 1.513792 5.969404 7.105207 41 1 0 1.961268 8.671024 2.422524 42 1 0 0.463669 10.805033 -0.986296 43 1 0 -1.564410 11.471548 0.356838 44 1 0 -0.941920 11.087666 4.836912 45 1 0 -0.251067 10.115335 6.147006 46 1 0 -0.490837 6.496994 3.635827 47 1 0 -2.265882 6.520290 3.637776 48 1 0 -1.371859 7.427844 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928104 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447388 3.883070 5.609923 2.853080 0.000000 6 N 5.940218 5.185098 6.193203 3.086296 1.350518 7 N 7.633317 5.323914 5.678404 4.517535 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385842 9 N 9.349136 12.699269 13.139699 9.010129 10.180066 10 C 7.220191 5.842973 6.181315 4.074873 2.083277 11 C 6.595780 4.016534 5.282748 3.829001 1.345632 12 C 4.088691 3.015226 5.833949 2.422633 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715503 3.808436 5.597350 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346920 9.525771 4.976484 5.928284 18 C 2.543190 6.359247 8.774847 4.071426 5.348609 19 C 8.188744 11.582809 12.240490 7.975550 9.180422 20 C 3.982807 7.642871 9.471024 4.747997 6.061509 21 C 4.699171 8.734763 10.828194 6.070662 7.055311 22 C 6.073734 9.959976 11.623382 6.957543 7.966103 23 C 6.764584 10.225697 11.202767 6.762265 8.013314 24 C 6.297178 9.316238 9.897181 5.605868 7.153505 25 C 4.981852 7.996977 8.961036 4.468033 6.129950 26 C 5.268147 2.374805 3.627136 2.359971 3.017738 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844375 3.617332 2.353043 4.949958 5.155230 30 C 6.932241 2.343675 3.610296 4.800115 4.714083 31 C 5.611861 1.354363 4.068912 3.688246 3.681709 32 H 8.008385 6.917926 6.820416 4.797002 3.125481 33 H 6.775822 3.409996 5.106976 4.323283 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251777 35 H 2.846025 2.293182 6.231764 3.357417 4.113790 36 H 2.448535 7.257896 10.605624 6.040247 6.851784 37 H 4.423350 8.746791 11.359955 6.573366 7.305137 38 H 6.769945 10.822354 12.672216 7.978563 8.813874 39 H 7.122435 9.754819 9.733812 5.794073 7.481587 40 H 4.926481 7.376910 7.951151 3.621208 5.633999 41 H 6.560884 4.513687 2.589484 2.251416 3.783337 42 H 8.877831 4.504662 2.597954 5.994367 6.124660 43 H 7.374782 2.555546 4.510125 5.769686 5.443075 44 H 4.150142 2.316541 6.160255 3.362021 2.072115 45 H 3.497727 3.846415 6.772707 2.720715 2.044752 46 H 4.208340 4.651577 5.471087 2.631257 5.190632 47 H 3.463402 4.388636 6.572768 3.946068 5.962720 48 H 4.611384 3.467148 4.882055 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454154 6.447357 0.000000 9 N 9.196284 11.292773 7.632421 0.000000 10 C 1.321811 1.358183 5.751499 9.978768 0.000000 11 C 2.203508 1.322465 5.677492 11.358532 2.087324 12 C 2.435165 3.603378 3.376509 10.048973 3.474086 13 C 3.297626 4.423121 2.970254 10.011173 4.295850 14 C 4.612385 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946215 3.172091 10.364851 6.793018 16 C 4.719084 6.438231 1.305107 8.894049 5.992582 17 C 6.040682 8.045475 2.306748 7.760500 7.356301 18 C 5.254926 7.380237 1.378678 6.862403 6.562652 19 C 8.263148 10.416502 6.486573 1.163234 9.130073 20 C 5.645784 7.885269 2.462908 5.393073 6.872464 21 C 6.558024 8.809360 3.732676 4.832399 7.739411 22 C 7.283217 9.535003 4.877867 3.510335 8.358327 23 C 7.209289 9.425712 5.089825 2.592202 8.194198 24 C 6.387365 8.565307 4.252130 3.510752 7.376138 25 C 5.554326 7.757575 2.871241 4.833405 6.675272 26 C 4.022047 4.382243 4.426712 11.344536 4.658227 27 C 4.395712 4.503181 5.181386 11.507769 4.786483 28 C 5.481062 5.080228 6.530860 12.820561 5.633219 29 C 6.173697 5.529231 7.207712 13.914084 6.303721 30 C 5.914344 5.426699 6.690327 13.789428 6.206304 31 C 4.907505 4.872139 5.365872 12.571369 5.432731 32 H 2.101094 2.151207 6.372862 9.687428 1.081956 33 H 3.232378 2.149390 6.170389 12.301041 3.147187 34 H 3.264261 5.060655 1.905896 8.162668 4.412966 35 H 5.086833 6.130627 3.322062 10.947667 6.144325 36 H 6.910972 8.933569 3.350827 7.717502 8.209987 37 H 6.925017 9.127031 4.073598 5.635910 8.128658 38 H 8.113118 10.343782 5.835926 3.493379 9.155680 39 H 6.647445 8.716711 4.891949 3.494457 7.518357 40 H 5.144517 7.245154 2.525586 5.647239 6.243911 41 H 4.187510 4.578684 4.923089 10.697835 4.595482 42 H 7.121481 6.255969 8.280706 14.914973 7.129215 43 H 6.711355 6.091841 7.452588 14.704125 6.973332 44 H 3.263084 3.954708 4.085547 10.978415 4.118128 45 H 2.526080 4.187406 2.767280 9.223270 3.753213 46 H 5.648328 6.986842 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546634 7.753330 48 H 6.086304 6.954972 4.179108 11.326752 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214764 4.789605 4.817592 3.915574 4.672447 18 C 6.681893 4.387866 4.269909 3.670713 4.346585 19 C 10.396053 8.971874 8.927515 8.919752 9.263271 20 C 7.401562 5.369092 5.282515 4.933462 5.478186 21 C 8.388078 6.412013 6.528091 6.146236 6.768949 22 C 9.270454 7.492077 7.594621 7.344524 7.885110 23 C 9.277125 7.683347 7.628589 7.543235 7.934191 24 C 8.395054 6.839668 6.597502 6.598948 6.872916 25 C 7.416395 5.641226 5.342340 5.236995 5.562473 26 C 3.319585 2.518513 1.525002 2.538037 2.997854 27 C 3.753810 3.588187 2.534659 3.622757 3.664212 28 C 4.417592 4.729977 3.809727 4.770055 4.655048 29 C 4.715405 5.090299 4.354601 5.125925 5.093126 30 C 4.371146 4.400294 3.851730 4.424434 4.633796 31 C 3.675130 3.114059 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638135 7.643813 33 H 1.081053 2.858480 3.602576 4.874221 5.926034 34 H 4.417095 2.666545 1.923658 2.469575 3.064863 35 H 4.905214 2.735921 2.168879 1.093349 2.154189 36 H 8.131766 5.747495 5.876880 4.951727 5.671576 37 H 8.626698 6.565171 6.820556 6.312868 7.046642 38 H 10.105439 8.352822 8.556165 8.275198 8.863434 39 H 8.648180 7.296786 6.938582 7.074613 7.214794 40 H 6.871223 5.155253 4.626770 4.613642 4.791279 41 H 4.049895 3.829038 2.726348 3.862650 3.817543 42 H 5.548067 6.138614 5.438495 6.176472 6.056381 43 H 5.011829 5.081147 4.701149 5.099716 5.346151 44 H 2.716419 1.091080 2.189687 2.810762 4.223002 45 H 3.299290 1.091271 2.177345 2.733164 4.179260 46 H 6.092716 4.227578 2.788826 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718282 1.402677 26 C 3.865284 6.247863 5.755892 10.289685 6.762627 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875525 8.224673 7.967878 12.730213 9.097206 31 C 4.534458 6.863064 6.616156 11.491183 7.769880 32 H 6.779094 7.959113 7.076870 8.932378 7.177172 33 H 5.731350 7.622711 7.225772 11.308410 8.093554 34 H 2.422300 4.171971 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741354 2.729880 4.583012 2.163436 38 H 6.866341 5.069025 4.648033 2.675585 3.408045 39 H 6.187515 5.883573 4.634031 2.675963 3.408639 40 H 3.784648 4.035373 2.687914 4.592330 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643341 10.059211 9.629358 13.923133 10.616100 43 H 6.521971 8.787881 8.672033 13.626735 9.876212 44 H 3.379336 5.139166 5.008486 9.884916 6.130431 45 H 2.556997 3.927578 3.540480 8.132492 4.485908 46 H 2.766967 4.795889 4.187357 8.573600 5.083722 47 H 2.690367 4.482026 4.395352 9.436032 5.582103 48 H 3.436368 5.706800 5.403095 10.241345 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036100 9.076943 9.030516 7.921749 6.711690 27 C 8.697520 9.604570 9.358080 8.135701 7.051834 28 C 10.080761 10.987755 10.716411 9.471823 8.412620 29 C 10.846398 11.853072 11.707764 10.517460 9.376814 30 C 10.332237 11.439093 11.456816 10.361065 9.131148 31 C 8.978960 10.109843 10.189425 9.146386 7.884607 32 H 7.953415 8.405628 8.137952 7.374132 6.863315 33 H 9.106182 10.073666 10.139018 9.241046 8.182243 34 H 5.102341 5.998097 5.845657 4.729257 3.534878 35 H 6.804448 8.074369 8.403125 7.546236 6.171273 36 H 2.932160 4.252794 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246794 9.039212 8.661635 7.387491 6.404955 42 H 11.923441 12.919001 12.744599 11.533577 10.414942 43 H 11.065230 12.224284 12.324732 11.274511 10.011872 44 H 7.094949 8.253684 8.566952 7.790825 6.554460 45 H 5.426293 6.526790 6.825530 6.107143 4.917421 46 H 6.440456 7.428088 7.307358 6.150517 4.919922 47 H 6.779501 7.936371 8.091963 7.127357 5.814958 48 H 7.831839 8.934886 8.934872 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626036 5.614268 6.433270 7.194607 7.204511 33 H 3.176276 3.711882 4.125801 4.112253 3.624207 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340594 9.143455 10.514101 11.166340 10.527683 38 H 10.055288 10.628592 12.014155 12.850221 12.390132 39 H 8.143768 8.172659 9.454013 10.591805 10.577430 40 H 5.892787 6.116257 7.454018 8.466868 8.313123 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324177 3.653333 4.731676 5.436122 5.219456 47 H 4.007229 4.726322 5.636800 5.956638 5.402028 48 H 2.666368 3.192230 3.926180 4.231802 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117032 4.163293 0.000000 34 H 4.434857 5.044007 4.993931 0.000000 35 H 2.835623 7.123659 4.774173 3.473888 0.000000 36 H 7.861271 8.764081 8.543541 5.214780 5.207965 37 H 9.150642 8.408853 9.278477 5.630706 6.818250 38 H 11.044629 9.160905 10.911522 7.021590 8.942630 39 H 9.440459 7.427854 9.520320 5.018666 8.083984 40 H 7.126351 6.498496 7.599626 2.751375 5.630529 41 H 3.369672 5.279347 4.275033 3.172778 4.523958 42 H 3.390752 7.975482 4.879320 6.933501 6.066878 43 H 2.136528 7.992451 4.119444 6.556798 4.579393 44 H 2.813768 5.156423 2.672541 3.645168 2.555730 45 H 4.109712 4.603856 3.784606 2.558798 3.023235 46 H 4.246722 7.427924 6.272321 2.645041 3.063049 47 H 4.425812 8.602357 6.839895 3.872952 2.511968 48 H 3.061886 7.887112 5.750235 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312094 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303055 4.960268 4.307108 0.000000 40 H 4.764328 4.301391 4.959175 2.472164 0.000000 41 H 8.207376 8.803437 10.084959 7.322851 5.424620 42 H 11.096205 12.249379 13.921538 11.566289 9.484645 43 H 9.735224 11.177741 13.144249 11.542869 9.235226 44 H 6.030018 7.106980 9.060938 8.305960 6.113288 45 H 4.832914 5.529079 7.345065 6.678268 4.606693 46 H 5.806802 6.876028 8.452955 6.377244 4.041471 47 H 5.372137 6.964920 8.865001 7.546067 5.158730 48 H 6.702953 8.111822 9.923881 8.087081 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997109 4.539375 0.000000 45 H 4.566424 7.202120 6.090175 1.771737 0.000000 46 H 3.494471 6.390172 6.053967 4.766587 4.410884 47 H 4.896048 6.869608 5.980934 4.904256 4.824941 48 H 3.557450 5.127816 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527572867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000024 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3611 3445. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3135 1508. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000035 0.000000803 0.000000355 2 9 0.000000286 0.000001142 0.000000700 3 9 -0.000000539 0.000000296 -0.000000159 4 8 -0.000000142 -0.000000038 -0.000000294 5 7 0.000000735 -0.000000093 0.000000153 6 7 0.000000988 -0.000000684 0.000000349 7 7 0.000000920 -0.000000645 0.000000261 8 7 -0.000000331 0.000000117 -0.000000106 9 7 -0.000000460 -0.000002069 -0.000001242 10 6 0.000000976 -0.000000884 0.000000152 11 6 0.000001060 0.000000051 0.000000515 12 6 0.000000493 0.000000022 0.000000347 13 6 0.000000088 0.000000423 0.000000144 14 6 -0.000000209 0.000000644 0.000000250 15 6 -0.000000679 0.000000812 0.000000024 16 6 -0.000000028 0.000000470 0.000000090 17 6 0.000000008 0.000000371 0.000000100 18 6 -0.000000108 -0.000000093 0.000000075 19 6 -0.000000148 -0.000001870 -0.000000818 20 6 -0.000000179 -0.000000448 -0.000000259 21 6 -0.000000024 -0.000000597 -0.000000398 22 6 -0.000000073 -0.000001003 -0.000000541 23 6 -0.000000409 -0.000001261 -0.000000774 24 6 -0.000000517 -0.000001149 -0.000000919 25 6 -0.000000410 -0.000000753 -0.000000537 26 6 -0.000000016 0.000000511 0.000000248 27 6 -0.000000230 0.000000317 -0.000000031 28 6 -0.000000326 0.000000464 0.000000121 29 6 -0.000000149 0.000000899 0.000000306 30 6 0.000000078 0.000001098 0.000000486 31 6 0.000000094 0.000000942 0.000000497 32 1 0.000001095 -0.000001206 0.000000029 33 1 0.000000987 0.000000151 0.000000648 34 1 -0.000000240 -0.000000186 -0.000000023 35 1 -0.000000050 0.000001010 0.000000423 36 1 0.000000091 0.000000342 0.000000214 37 1 0.000000184 -0.000000381 -0.000000096 38 1 0.000000089 -0.000001146 -0.000000473 39 1 -0.000000631 -0.000001411 -0.000000971 40 1 -0.000000565 -0.000000647 -0.000000591 41 1 -0.000000381 0.000000015 -0.000000208 42 1 -0.000000210 0.000001008 0.000000366 43 1 0.000000167 0.000001408 0.000000753 44 1 0.000000687 0.000000502 0.000000548 45 1 0.000000577 0.000000086 0.000000406 46 1 -0.000000883 0.000000560 -0.000000224 47 1 -0.000000874 0.000001076 0.000000035 48 1 -0.000000761 0.000001026 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000049 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= 3.64D-12 DEPred=-1.63D-11 R=-2.23D-01 Trust test=-2.23D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00266 0.00303 0.00403 0.00487 Eigenvalues --- 0.00803 0.00946 0.01204 0.01418 0.01626 Eigenvalues --- 0.01798 0.01921 0.02039 0.02069 0.02084 Eigenvalues --- 0.02128 0.02141 0.02168 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02238 0.02253 0.02266 0.02301 0.02400 Eigenvalues --- 0.02485 0.02508 0.03125 0.04625 0.04651 Eigenvalues --- 0.04922 0.05116 0.05447 0.05541 0.05583 Eigenvalues --- 0.05729 0.06011 0.06632 0.06737 0.07130 Eigenvalues --- 0.07419 0.08534 0.08570 0.09862 0.12609 Eigenvalues --- 0.14999 0.15562 0.15813 0.15880 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16116 0.16172 0.16866 0.18465 Eigenvalues --- 0.18911 0.19318 0.20783 0.22017 0.22157 Eigenvalues --- 0.22415 0.22956 0.23119 0.23377 0.23887 Eigenvalues --- 0.24036 0.24618 0.24768 0.24864 0.24966 Eigenvalues --- 0.25088 0.25144 0.25808 0.26114 0.26810 Eigenvalues --- 0.27458 0.29304 0.29439 0.29640 0.31173 Eigenvalues --- 0.32435 0.33434 0.34444 0.34492 0.34524 Eigenvalues --- 0.34604 0.34695 0.34817 0.35314 0.35339 Eigenvalues --- 0.35414 0.35451 0.35473 0.35493 0.35586 Eigenvalues --- 0.35692 0.35962 0.35987 0.36388 0.36781 Eigenvalues --- 0.39811 0.40275 0.40955 0.41778 0.42336 Eigenvalues --- 0.42892 0.44132 0.45366 0.45758 0.46561 Eigenvalues --- 0.46802 0.46815 0.47445 0.47559 0.47955 Eigenvalues --- 0.48071 0.48341 0.49214 0.50671 0.51571 Eigenvalues --- 0.52253 0.53674 0.54185 0.56079 0.59267 Eigenvalues --- 0.63299 0.67589 1.25974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.45441646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83332008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55938 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 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D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.829389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392332 9.343756 -0.040613 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126702 10.941887 5.936915 7 7 0 2.679279 12.653631 4.564463 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199170 11.971753 10 6 0 3.039803 11.829206 5.581816 11 6 0 1.457594 12.233518 4.281790 12 6 0 -0.109580 10.439130 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370218 7.119797 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110650 6.362397 10.063649 22 6 0 0.819975 5.786434 10.912739 23 6 0 2.016238 5.273099 10.389650 24 6 0 2.265778 5.345111 9.011978 25 6 0 1.325316 5.920486 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886377 6.081032 33 1 0 0.798193 12.634445 3.524741 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020719 6.775716 10.485748 38 1 0 0.630771 5.739088 11.979697 39 1 0 3.190646 4.948027 8.607392 40 1 0 1.513748 5.969310 7.105195 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564406 11.471544 0.356838 44 1 0 -0.941930 11.087652 4.836918 45 1 0 -0.251064 10.115325 6.147009 46 1 0 -0.490822 6.496987 3.635828 47 1 0 -2.265867 6.520278 3.637770 48 1 0 -1.371841 7.427833 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447374 3.883063 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193175 3.086292 1.350519 7 N 7.633302 5.323899 5.678410 4.517556 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385851 9 N 9.349135 12.699271 13.139704 9.010133 10.180086 10 C 7.220185 5.842961 6.181293 4.074881 2.083277 11 C 6.595759 4.016521 5.282767 3.829023 1.345632 12 C 4.088675 3.015228 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059468 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188743 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055281 22 C 6.073735 9.959962 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202771 6.762267 8.013330 24 C 6.297176 9.316252 9.897200 5.605887 7.153556 25 C 4.981850 7.996991 8.961055 4.468055 6.130001 26 C 5.268143 2.374805 3.627136 2.359971 3.017733 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008385 6.917914 6.820384 4.797006 3.125481 33 H 6.775792 3.409982 5.107020 4.323312 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251788 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851771 37 H 4.423352 8.746759 11.359931 6.573337 7.305076 38 H 6.769947 10.822332 12.672197 7.978542 8.813834 39 H 7.122432 9.754844 9.733844 5.794106 7.481666 40 H 4.926475 7.376938 7.951186 3.621255 5.634086 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124651 43 H 7.374775 2.555546 4.510125 5.769686 5.443065 44 H 4.150116 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772704 2.720712 2.044753 46 H 4.208349 4.651580 5.471096 2.631255 5.190636 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447374 0.000000 9 N 9.196314 11.292818 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978814 0.000000 11 C 2.203509 1.322465 5.677504 11.358563 2.087324 12 C 2.435166 3.603378 3.376509 10.048977 3.474087 13 C 3.297621 4.423128 2.970255 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364844 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992590 17 C 6.040684 8.045466 2.306748 7.760498 7.356302 18 C 5.254936 7.380244 1.378678 6.862403 6.562664 19 C 8.263177 10.416543 6.486573 1.163234 9.130115 20 C 5.645800 7.885286 2.462908 5.393072 6.872485 21 C 6.558003 8.809335 3.732672 4.832399 7.739392 22 C 7.283204 9.534990 4.877863 3.510335 8.358318 23 C 7.209315 9.425746 5.089825 2.592202 8.194235 24 C 6.387430 8.565386 4.252133 3.510752 7.376219 25 C 5.554391 7.757649 2.871246 4.833405 6.675350 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395690 4.503188 5.181388 11.507773 4.786468 28 C 5.481037 5.080229 6.530861 12.820566 5.633199 29 C 6.173673 5.529223 7.207713 13.914088 6.303699 30 C 5.914326 5.426686 6.690327 13.789432 6.206283 31 C 4.907491 4.872129 5.365872 12.571372 5.432716 32 H 2.101094 2.151207 6.372884 9.687486 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264267 5.060678 1.905897 8.162670 4.412982 35 H 5.086835 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933555 3.350827 7.717497 8.209985 37 H 6.924964 9.126965 4.073590 5.635911 8.128601 38 H 8.113085 10.343742 5.835922 3.493380 9.155646 39 H 6.647540 8.716829 4.891954 3.494457 7.518476 40 H 5.144620 7.245270 2.525594 5.647240 6.244030 41 H 4.187487 4.578699 4.923092 10.697840 4.595472 42 H 7.121457 6.255960 8.280707 14.914977 7.129190 43 H 6.711339 6.091823 7.452588 14.704128 6.973310 44 H 3.263087 3.954703 4.085541 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986858 2.989969 9.638035 6.684665 47 H 6.643144 7.932922 3.470416 10.546625 7.753333 48 H 6.086296 6.954978 4.179104 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214748 4.789590 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396081 8.971877 8.927517 8.919751 9.263264 20 C 7.401571 5.369088 5.282514 4.933461 5.478184 21 C 8.388047 6.411981 6.528073 6.146230 6.768953 22 C 9.270433 7.492052 7.594608 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934185 24 C 8.395116 6.839695 6.597519 6.598951 6.872903 25 C 7.416454 5.641255 5.342359 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125926 5.093130 30 C 4.371143 4.400295 3.851730 4.424434 4.633800 31 C 3.675126 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081053 2.858479 3.602591 4.874225 5.926048 34 H 4.417117 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626629 6.565114 6.820524 6.312857 7.046650 38 H 10.105396 8.352783 8.556144 8.275192 8.863439 39 H 8.648275 7.296833 6.938611 7.074619 7.214776 40 H 6.871322 5.155310 4.626809 4.613650 4.791257 41 H 4.049919 3.829036 2.726348 3.862652 3.817547 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179261 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769879 32 H 6.779104 7.959121 7.076888 8.932431 7.177201 33 H 5.731346 7.622687 7.225766 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643342 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626738 9.876211 44 H 3.379325 5.139142 5.008471 9.884915 6.130420 45 H 2.556995 3.927563 3.540471 8.132491 4.485901 46 H 2.766967 4.795895 4.187356 8.573591 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706806 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030518 7.921765 6.711708 27 C 8.697505 9.604558 9.358083 8.135720 7.051853 28 C 10.080747 10.987743 10.716414 9.471841 8.412638 29 C 10.846383 11.853060 11.707767 10.517477 9.376831 30 C 10.332221 11.439080 11.456817 10.361080 9.131164 31 C 8.978943 10.109830 10.189426 9.146402 7.884623 32 H 7.953402 8.405626 8.137999 7.374225 6.863402 33 H 9.106146 10.073641 10.139035 9.241101 8.182296 34 H 5.102327 5.998085 5.845658 4.729274 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039201 8.661639 7.387511 6.404976 42 H 11.923427 12.918990 12.744601 11.533594 10.414958 43 H 11.065214 12.224271 12.324733 11.274525 10.011887 44 H 7.094912 8.253655 8.566949 7.790846 6.554482 45 H 5.426256 6.526761 6.825527 6.107166 4.917448 46 H 6.440460 7.428089 7.307349 6.150500 4.919905 47 H 6.779514 7.936380 8.091956 7.127337 5.814937 48 H 7.831840 8.934885 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433241 7.194577 7.204486 33 H 3.176299 3.711921 4.125840 4.112280 3.624219 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340564 9.143427 10.514074 11.166311 10.527653 38 H 10.055267 10.628572 12.014136 12.850200 12.390110 39 H 8.143798 8.172691 9.454045 10.591835 10.577458 40 H 5.892823 6.116295 7.454053 8.466900 8.313154 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938694 4.996663 4.060854 45 H 3.463082 4.490850 5.717364 6.142741 5.438352 46 H 3.324182 3.653340 4.731684 5.436129 5.219461 47 H 4.007231 4.726326 5.636805 5.956641 5.402031 48 H 2.666371 3.192233 3.926184 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469432 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044021 4.993954 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861266 8.764087 8.543511 5.214778 5.207965 37 H 9.150611 8.408801 9.278404 5.630680 6.818239 38 H 11.044607 9.160876 10.911474 7.021573 8.942623 39 H 9.440487 7.427988 9.520409 5.018694 8.083992 40 H 7.126382 6.498623 7.599717 2.751422 5.630538 41 H 3.369672 5.279329 4.275075 3.172779 4.523959 42 H 3.390752 7.975448 4.879346 6.933501 6.066877 43 H 2.136528 7.992425 4.119444 6.556798 4.579391 44 H 2.813771 5.156423 2.672528 3.645166 2.555725 45 H 4.109715 4.603861 3.784600 2.558796 3.023242 46 H 4.246727 7.427926 6.272343 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803411 10.084941 7.322885 5.424662 42 H 11.096203 12.249351 13.921518 11.566319 9.484676 43 H 9.735218 11.177711 13.144227 11.542895 9.235255 44 H 6.029993 7.106918 9.060895 8.306000 6.113334 45 H 4.832896 5.529016 7.345021 6.678310 4.606748 46 H 5.806810 6.876037 8.452960 6.377220 4.041441 47 H 5.372151 6.964944 8.865017 7.546036 5.158691 48 H 6.702961 8.111827 9.923884 8.087065 5.702578 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539380 0.000000 45 H 4.566420 7.202120 6.090178 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904250 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524393328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000025 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3147 762. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 0.000000751 0.000000461 2 9 0.000000374 0.000001118 0.000000686 3 9 -0.000000478 0.000000257 -0.000000177 4 8 -0.000000096 -0.000000113 -0.000000147 5 7 0.000000660 -0.000000267 0.000000446 6 7 0.000000745 -0.000000558 0.000000114 7 7 0.000001340 -0.000000592 0.000000441 8 7 -0.000000106 0.000000085 -0.000000156 9 7 -0.000000401 -0.000002105 -0.000001190 10 6 0.000000999 -0.000000740 0.000000062 11 6 0.000000909 -0.000000237 0.000000451 12 6 0.000000599 0.000000236 0.000000324 13 6 -0.000000029 0.000000364 0.000000177 14 6 -0.000000220 0.000000599 0.000000184 15 6 -0.000000733 0.000000908 0.000000025 16 6 -0.000000218 0.000000522 0.000000188 17 6 -0.000000087 0.000000387 0.000000097 18 6 -0.000000158 -0.000000016 -0.000000019 19 6 -0.000000392 -0.000001699 -0.000001039 20 6 -0.000000168 -0.000000464 -0.000000382 21 6 -0.000000031 -0.000000618 -0.000000259 22 6 -0.000000050 -0.000001069 -0.000000515 23 6 -0.000000245 -0.000001353 -0.000000740 24 6 -0.000000449 -0.000001154 -0.000000729 25 6 -0.000000415 -0.000000716 -0.000000589 26 6 -0.000000050 0.000000522 0.000000204 27 6 -0.000000237 0.000000287 0.000000016 28 6 -0.000000386 0.000000540 0.000000047 29 6 -0.000000128 0.000000863 0.000000317 30 6 0.000000051 0.000001086 0.000000595 31 6 0.000000037 0.000000952 0.000000466 32 1 0.000001084 -0.000001220 0.000000034 33 1 0.000000938 0.000000220 0.000000563 34 1 -0.000000182 -0.000000166 -0.000000126 35 1 -0.000000035 0.000001000 0.000000431 36 1 0.000000030 0.000000354 0.000000174 37 1 0.000000175 -0.000000438 -0.000000088 38 1 0.000000054 -0.000001160 -0.000000499 39 1 -0.000000640 -0.000001366 -0.000000992 40 1 -0.000000524 -0.000000623 -0.000000577 41 1 -0.000000390 -0.000000000 -0.000000190 42 1 -0.000000214 0.000001016 0.000000354 43 1 0.000000180 0.000001409 0.000000742 44 1 0.000000690 0.000000493 0.000000629 45 1 0.000000576 0.000000067 0.000000321 46 1 -0.000000847 0.000000546 -0.000000207 47 1 -0.000000848 0.000001083 0.000000028 48 1 -0.000000756 0.000001008 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000034 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= -4.00D-11 DEPred=-1.83D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00258 0.00306 0.00402 0.00504 Eigenvalues --- 0.00799 0.00943 0.01195 0.01422 0.01624 Eigenvalues --- 0.01799 0.01921 0.02038 0.02069 0.02084 Eigenvalues --- 0.02129 0.02141 0.02168 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02238 0.02253 0.02266 0.02301 0.02398 Eigenvalues --- 0.02485 0.02507 0.03123 0.04627 0.04647 Eigenvalues --- 0.04901 0.05111 0.05452 0.05541 0.05581 Eigenvalues --- 0.05738 0.05995 0.06610 0.06738 0.07133 Eigenvalues --- 0.07419 0.08532 0.08573 0.09853 0.12608 Eigenvalues --- 0.14984 0.15557 0.15805 0.15879 0.15957 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16115 0.16176 0.16875 0.18425 Eigenvalues --- 0.18893 0.19325 0.20725 0.22013 0.22112 Eigenvalues --- 0.22377 0.22954 0.23098 0.23383 0.23888 Eigenvalues --- 0.24033 0.24620 0.24765 0.24862 0.24968 Eigenvalues --- 0.25086 0.25149 0.25812 0.26115 0.26814 Eigenvalues --- 0.27453 0.29325 0.29439 0.29640 0.31179 Eigenvalues --- 0.32426 0.33443 0.34434 0.34486 0.34522 Eigenvalues --- 0.34593 0.34694 0.34816 0.35311 0.35337 Eigenvalues --- 0.35414 0.35451 0.35473 0.35493 0.35584 Eigenvalues --- 0.35690 0.35963 0.35999 0.36382 0.36785 Eigenvalues --- 0.39802 0.40272 0.40917 0.41775 0.42333 Eigenvalues --- 0.42881 0.44116 0.45365 0.45739 0.46564 Eigenvalues --- 0.46782 0.46815 0.47439 0.47571 0.47957 Eigenvalues --- 0.48067 0.48361 0.49188 0.50647 0.51522 Eigenvalues --- 0.52208 0.53665 0.54178 0.56089 0.59255 Eigenvalues --- 0.63328 0.67558 1.25951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.11320496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87321645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55938 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 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-0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55339 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58366 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00002 -0.00002 1.55609 D18 -0.59003 -0.00000 0.00000 -0.00002 -0.00002 -0.59004 D19 -2.62841 -0.00000 0.00000 -0.00002 -0.00002 -2.62842 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D28 0.01393 0.00000 0.00000 -0.00000 -0.00000 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-3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.167081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392322 9.343745 -0.040618 4 8 0 1.083738 8.428031 4.481594 5 7 0 1.110681 11.215302 5.090258 6 7 0 2.126698 10.941882 5.936929 7 7 0 2.679307 12.653603 4.564461 8 7 0 -0.489482 7.380064 6.492420 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039813 11.829187 5.581828 11 6 0 1.457621 12.233498 4.281782 12 6 0 -0.109579 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352617 8.344860 4.380031 15 6 0 -1.370229 7.119804 3.456188 16 6 0 -1.475517 7.895926 5.810565 17 6 0 -2.183674 7.277717 8.054574 18 6 0 -0.864121 7.030265 7.772278 19 6 0 2.981149 4.681233 11.261765 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110667 6.362364 10.063644 22 6 0 0.819961 5.786405 10.912734 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265798 5.345157 9.011983 25 6 0 1.325333 5.920527 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303899 9.708456 0.660224 29 6 0 0.340393 10.492295 0.044440 30 6 0 -0.778141 10.860162 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886354 6.081053 33 1 0 0.798231 12.634422 3.524720 34 1 0 0.897259 7.979436 5.330463 35 1 0 -2.210777 8.980025 4.144365 36 1 0 -2.733867 7.070139 8.961170 37 1 0 -1.020751 6.775651 10.485742 38 1 0 0.630744 5.739032 11.979689 39 1 0 3.190681 4.948103 8.607400 40 1 0 1.513779 5.969376 7.105203 41 1 0 1.961272 8.671027 2.422526 42 1 0 0.463672 10.805037 -0.986294 43 1 0 -1.564409 11.471547 0.356838 44 1 0 -0.941923 11.087661 4.836914 45 1 0 -0.251067 10.115331 6.147007 46 1 0 -0.490833 6.496992 3.635826 47 1 0 -2.265878 6.520287 3.637773 48 1 0 -1.371854 7.427841 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447384 3.883069 5.609921 2.853082 0.000000 6 N 5.940217 5.185096 6.193195 3.086295 1.350519 7 N 7.633313 5.323911 5.678404 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349135 12.699269 13.139699 9.010129 10.180069 10 C 7.220189 5.842971 6.181308 4.074875 2.083277 11 C 6.595774 4.016532 5.282752 3.829007 1.345632 12 C 4.088687 3.015227 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879155 2.439889 3.848597 15 C 3.715506 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928281 18 C 2.543190 6.359245 8.774848 4.071426 5.348608 19 C 8.188744 11.582809 12.240490 7.975550 9.180425 20 C 3.982807 7.642869 9.471024 4.747996 6.061510 21 C 4.699171 8.734758 10.828190 6.070656 7.055300 22 C 6.073735 9.959971 11.623378 6.957538 7.966095 23 C 6.764584 10.225696 11.202767 6.762265 8.013316 24 C 6.297178 9.316241 9.897186 5.605872 7.153518 25 C 4.981851 7.996980 8.961041 4.468039 6.129964 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155228 30 C 6.932240 2.343675 3.610296 4.800116 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008385 6.917923 6.820406 4.797003 3.125481 33 H 6.775814 3.409993 5.106987 4.323291 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257894 10.605624 6.040246 6.851779 37 H 4.423350 8.746781 11.359948 6.573357 7.305118 38 H 6.769946 10.822347 12.672209 7.978556 8.813860 39 H 7.122434 9.754825 9.733821 5.794082 7.481608 40 H 4.926479 7.376918 7.951161 3.621221 5.634024 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150135 2.316542 6.160255 3.362021 2.072115 45 H 3.497723 3.846416 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463406 4.388635 6.572770 3.946068 5.962720 48 H 4.611386 3.467148 4.882057 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447361 0.000000 9 N 9.196289 11.292782 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978776 0.000000 11 C 2.203509 1.322465 5.677495 11.358538 2.087324 12 C 2.435165 3.603378 3.376509 10.048972 3.474087 13 C 3.297625 4.423123 2.970254 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733960 15 C 5.743767 6.946217 3.172090 10.364850 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040681 8.045472 2.306748 7.760500 7.356301 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263153 10.416510 6.486573 1.163234 9.130081 20 C 5.645786 7.885272 2.462908 5.393073 6.872468 21 C 6.558016 8.809351 3.732675 4.832399 7.739402 22 C 7.283210 9.534996 4.877866 3.510335 8.358321 23 C 7.209293 9.425718 5.089825 2.592202 8.194205 24 C 6.387381 8.565327 4.252131 3.510752 7.376158 25 C 5.554343 7.757594 2.871243 4.833405 6.675292 26 C 4.022043 4.382243 4.426712 11.344536 4.658224 27 C 4.395706 4.503182 5.181387 11.507769 4.786478 28 C 5.481055 5.080227 6.530860 12.820561 5.633213 29 C 6.173690 5.529228 7.207712 13.914084 6.303715 30 C 5.914339 5.426696 6.690327 13.789428 6.206298 31 C 4.907502 4.872137 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372867 9.687440 1.081956 33 H 3.232378 2.149390 6.170390 12.301045 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412970 35 H 5.086833 6.130627 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209986 37 H 6.924999 9.127010 4.073596 5.635910 8.128639 38 H 8.113105 10.343767 5.835925 3.493380 9.155666 39 H 6.647470 8.716742 4.891950 3.494457 7.518388 40 H 5.144546 7.245186 2.525588 5.647239 6.243944 41 H 4.187503 4.578687 4.923090 10.697835 4.595478 42 H 7.121475 6.255966 8.280706 14.914973 7.129208 43 H 6.711351 6.091836 7.452588 14.704125 6.973326 44 H 3.263085 3.954707 4.085545 10.978414 4.118128 45 H 2.526082 4.187406 2.767280 9.223269 3.753215 46 H 5.648327 6.986846 2.989974 9.638043 6.684661 47 H 6.643144 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179108 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672450 18 C 6.681893 4.387863 4.269908 3.670713 4.346585 19 C 10.396058 8.971873 8.927515 8.919752 9.263270 20 C 7.401563 5.369090 5.282514 4.933461 5.478186 21 C 8.388067 6.412002 6.528085 6.146234 6.768951 22 C 9.270445 7.492069 7.594617 7.344522 7.885111 23 C 9.277129 7.683346 7.628589 7.543235 7.934190 24 C 8.395070 6.839675 6.597506 6.598949 6.872913 25 C 7.416410 5.641234 5.342345 5.236996 5.562470 26 C 3.319587 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664213 28 C 4.417595 4.729976 3.809727 4.770056 4.655050 29 C 4.715406 5.090298 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643813 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131760 5.747490 5.876879 4.951727 5.671578 37 H 8.626676 6.565154 6.820546 6.312865 7.046645 38 H 10.105424 8.352810 8.556158 8.275196 8.863436 39 H 8.648205 7.296799 6.938590 7.074615 7.214789 40 H 6.871250 5.155269 4.626781 4.613644 4.791273 41 H 4.049901 3.829037 2.726348 3.862650 3.817544 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081147 4.701149 5.099716 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171188 1.092970 48 H 5.883201 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722638 3.028464 2.502827 3.717663 1.403255 22 C 5.979250 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206758 4.270214 1.428967 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235855 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224672 7.967878 12.730213 9.097205 31 C 4.534457 6.863062 6.616155 11.491183 7.769879 32 H 6.779096 7.959114 7.076874 8.932388 7.177178 33 H 5.731349 7.622704 7.225769 11.308414 8.093554 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896695 42 H 7.643342 10.059210 9.629358 13.923133 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876212 44 H 3.379333 5.139159 5.008481 9.884915 6.130427 45 H 2.556996 3.927573 3.540477 8.132491 4.485905 46 H 2.766967 4.795891 4.187357 8.573599 5.083721 47 H 2.690368 4.482029 4.395354 9.436031 5.582103 48 H 3.436368 5.706802 5.403095 10.241343 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030516 7.921753 6.711695 27 C 8.697515 9.604565 9.358080 8.135706 7.051839 28 C 10.080756 10.987751 10.716411 9.471827 8.412625 29 C 10.846393 11.853068 11.707764 10.517464 9.376819 30 C 10.332232 11.439088 11.456815 10.361069 9.131152 31 C 8.978954 10.109839 10.189425 9.146390 7.884611 32 H 7.953408 8.405624 8.137961 7.374155 6.863337 33 H 9.106170 10.073657 10.139020 9.241060 8.182257 34 H 5.102336 5.998092 5.845656 4.729261 3.534883 35 H 6.804446 8.074368 8.403125 7.546238 6.171275 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661636 7.387496 6.404961 42 H 11.923437 12.918997 12.744599 11.533581 10.414946 43 H 11.065225 12.224280 12.324732 11.274514 10.011876 44 H 7.094937 8.253675 8.566950 7.790830 6.554466 45 H 5.426281 6.526781 6.825528 6.107149 4.917429 46 H 6.440458 7.428089 7.307356 6.150512 4.919918 47 H 6.779505 7.936375 8.091962 7.127352 5.814952 48 H 7.831839 8.934886 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614262 6.433261 7.194598 7.204504 33 H 3.176283 3.711892 4.125811 4.112260 3.624210 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600519 10.033459 9.220988 37 H 8.340585 9.143446 10.514093 11.166331 10.527674 38 H 10.055281 10.628585 12.014149 12.850214 12.390125 39 H 8.143776 8.172667 9.454022 10.591813 10.577438 40 H 5.892797 6.116268 7.454028 8.466877 8.313132 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192231 3.926181 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044009 4.993937 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543532 5.214779 5.207965 37 H 9.150633 8.408835 9.278454 5.630698 6.818247 38 H 11.044621 9.160892 10.911506 7.021584 8.942628 39 H 9.440467 7.427889 9.520344 5.018673 8.083986 40 H 7.126360 6.498531 7.599651 2.751389 5.630532 41 H 3.369672 5.279341 4.275043 3.172778 4.523959 42 H 3.390752 7.975472 4.879327 6.933501 6.066878 43 H 2.136528 7.992444 4.119444 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427924 6.272326 2.645040 3.063049 47 H 4.425812 8.602358 6.839897 3.872952 2.511968 48 H 3.061887 7.887110 5.750239 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312101 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803429 10.084953 7.322860 5.424632 42 H 11.096204 12.249370 13.921531 11.566297 9.484654 43 H 9.735222 11.177732 13.144242 11.542876 9.235234 44 H 6.030011 7.106962 9.060925 8.305971 6.113301 45 H 4.832908 5.529059 7.345051 6.678279 4.606709 46 H 5.806805 6.876031 8.452957 6.377237 4.041463 47 H 5.372141 6.964928 8.865007 7.546058 5.158719 48 H 6.702956 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997110 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494473 6.390174 6.053968 4.766586 4.410884 47 H 4.896050 6.869609 5.980934 4.904254 4.824942 48 H 3.557451 5.127818 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527352669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000016 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3292 1983. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000047 0.000000818 0.000000340 2 9 0.000000300 0.000001143 0.000000697 3 9 -0.000000534 0.000000288 -0.000000156 4 8 -0.000000190 -0.000000034 -0.000000194 5 7 0.000000877 -0.000000054 0.000000226 6 7 0.000000843 -0.000000673 0.000000219 7 7 0.000000946 -0.000000530 0.000000195 8 7 -0.000000294 0.000000083 -0.000000019 9 7 -0.000000412 -0.000002099 -0.000001198 10 6 0.000000987 -0.000000969 0.000000258 11 6 0.000000929 -0.000000087 0.000000484 12 6 0.000000536 0.000000115 0.000000370 13 6 0.000000085 0.000000381 0.000000152 14 6 -0.000000200 0.000000669 0.000000220 15 6 -0.000000690 0.000000813 0.000000010 16 6 -0.000000078 0.000000472 0.000000131 17 6 0.000000051 0.000000342 0.000000125 18 6 -0.000000089 -0.000000053 -0.000000048 19 6 -0.000000281 -0.000001791 -0.000000936 20 6 -0.000000194 -0.000000443 -0.000000293 21 6 0.000000009 -0.000000614 -0.000000346 22 6 -0.000000059 -0.000001015 -0.000000528 23 6 -0.000000366 -0.000001277 -0.000000783 24 6 -0.000000503 -0.000001159 -0.000000855 25 6 -0.000000403 -0.000000763 -0.000000527 26 6 -0.000000017 0.000000514 0.000000233 27 6 -0.000000258 0.000000320 -0.000000001 28 6 -0.000000302 0.000000466 0.000000092 29 6 -0.000000162 0.000000895 0.000000307 30 6 0.000000054 0.000001105 0.000000515 31 6 0.000000119 0.000000923 0.000000494 32 1 0.000001141 -0.000001197 0.000000049 33 1 0.000001016 0.000000154 0.000000657 34 1 -0.000000210 -0.000000160 -0.000000110 35 1 -0.000000053 0.000000996 0.000000428 36 1 0.000000062 0.000000346 0.000000214 37 1 0.000000171 -0.000000392 -0.000000094 38 1 0.000000082 -0.000001151 -0.000000494 39 1 -0.000000643 -0.000001394 -0.000000973 40 1 -0.000000554 -0.000000639 -0.000000583 41 1 -0.000000384 0.000000013 -0.000000210 42 1 -0.000000210 0.000001012 0.000000357 43 1 0.000000173 0.000001408 0.000000748 44 1 0.000000688 0.000000484 0.000000574 45 1 0.000000573 0.000000079 0.000000366 46 1 -0.000000880 0.000000556 -0.000000221 47 1 -0.000000870 0.000001078 0.000000036 48 1 -0.000000760 0.000001020 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000033 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= -1.41D-11 DEPred=-9.17D-12 R= 1.54D+00 Trust test= 1.54D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00265 0.00304 0.00402 0.00487 Eigenvalues --- 0.00802 0.00946 0.01204 0.01419 0.01625 Eigenvalues --- 0.01798 0.01921 0.02039 0.02069 0.02084 Eigenvalues --- 0.02128 0.02141 0.02168 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02239 0.02253 0.02266 0.02301 0.02400 Eigenvalues --- 0.02485 0.02507 0.03125 0.04626 0.04651 Eigenvalues --- 0.04920 0.05115 0.05447 0.05541 0.05583 Eigenvalues --- 0.05729 0.06012 0.06631 0.06738 0.07131 Eigenvalues --- 0.07420 0.08535 0.08572 0.09864 0.12609 Eigenvalues --- 0.14998 0.15562 0.15813 0.15883 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16117 0.16174 0.16867 0.18471 Eigenvalues --- 0.18915 0.19320 0.20762 0.22017 0.22152 Eigenvalues --- 0.22412 0.22956 0.23121 0.23377 0.23885 Eigenvalues --- 0.24032 0.24617 0.24767 0.24864 0.24967 Eigenvalues --- 0.25087 0.25144 0.25810 0.26121 0.26803 Eigenvalues --- 0.27458 0.29316 0.29439 0.29639 0.31176 Eigenvalues --- 0.32434 0.33438 0.34444 0.34492 0.34523 Eigenvalues --- 0.34605 0.34694 0.34817 0.35317 0.35342 Eigenvalues --- 0.35414 0.35451 0.35473 0.35493 0.35591 Eigenvalues --- 0.35692 0.35963 0.35987 0.36383 0.36791 Eigenvalues --- 0.39808 0.40285 0.40951 0.41779 0.42335 Eigenvalues --- 0.42890 0.44134 0.45366 0.45761 0.46558 Eigenvalues --- 0.46807 0.46816 0.47447 0.47565 0.47955 Eigenvalues --- 0.48073 0.48340 0.49211 0.50654 0.51554 Eigenvalues --- 0.52238 0.53673 0.54178 0.56081 0.59273 Eigenvalues --- 0.63324 0.67584 1.25973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.87332356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84204691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 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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=-7.895690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699718 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343755 -0.040613 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936916 7 7 0 2.679281 12.653629 4.564463 8 7 0 -0.489480 7.380058 6.492417 9 7 0 3.766421 4.199172 11.971753 10 6 0 3.039804 11.829204 5.581817 11 6 0 1.457596 12.233516 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981142 4.681218 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016238 5.273099 10.389649 24 6 0 2.265779 5.345115 9.011978 25 6 0 1.325317 5.920489 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886375 6.081034 33 1 0 0.798196 12.634443 3.524739 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733861 7.070150 8.961173 37 1 0 -1.020721 6.775711 10.485748 38 1 0 0.630770 5.739084 11.979697 39 1 0 3.190649 4.948033 8.607393 40 1 0 1.513750 5.969314 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 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6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071425 5.348609 19 C 8.188743 11.582811 12.240494 7.975553 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055282 22 C 6.073735 9.959963 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202770 6.762267 8.013328 24 C 6.297176 9.316251 9.897199 5.605886 7.153553 25 C 4.981850 7.996990 8.961054 4.468054 6.129998 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917914 6.820385 4.797006 3.125481 33 H 6.775794 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448536 7.257888 10.605625 6.040244 6.851771 37 H 4.423352 8.746760 11.359932 6.573338 7.305078 38 H 6.769947 10.822333 12.672198 7.978543 8.813835 39 H 7.122432 9.754843 9.733843 5.794105 7.481661 40 H 4.926476 7.376937 7.951184 3.621253 5.634082 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150117 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772704 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447372 0.000000 9 N 9.196311 11.292815 7.632421 0.000000 10 C 1.321811 1.358183 5.751516 9.978810 0.000000 11 C 2.203509 1.322465 5.677503 11.358560 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364844 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045466 2.306748 7.760499 7.356301 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263175 10.416540 6.486573 1.163234 9.130112 20 C 5.645798 7.885284 2.462908 5.393072 6.872483 21 C 6.558004 8.809335 3.732672 4.832399 7.739392 22 C 7.283204 9.534989 4.877864 3.510335 8.358317 23 C 7.209312 9.425743 5.089825 2.592202 8.194232 24 C 6.387426 8.565381 4.252133 3.510752 7.376214 25 C 5.554387 7.757644 2.871245 4.833405 6.675345 26 C 4.022032 4.382244 4.426713 11.344538 4.658217 27 C 4.395691 4.503187 5.181388 11.507773 4.786469 28 C 5.481038 5.080229 6.530861 12.820565 5.633200 29 C 6.173675 5.529224 7.207713 13.914087 6.303700 30 C 5.914327 5.426687 6.690327 13.789431 6.206284 31 C 4.907492 4.872130 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372882 9.687481 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264266 5.060677 1.905897 8.162670 4.412980 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910972 8.933555 3.350827 7.717498 8.209985 37 H 6.924966 9.126968 4.073590 5.635911 8.128603 38 H 8.113086 10.343743 5.835922 3.493380 9.155647 39 H 6.647534 8.716822 4.891954 3.494457 7.518469 40 H 5.144615 7.245263 2.525594 5.647240 6.244023 41 H 4.187488 4.578698 4.923092 10.697839 4.595472 42 H 7.121458 6.255961 8.280707 14.914977 7.129192 43 H 6.711340 6.091824 7.452587 14.704127 6.973312 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986856 2.989970 9.638035 6.684664 47 H 6.643143 7.932922 3.470416 10.546626 7.753332 48 H 6.086297 6.954978 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396078 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388048 6.411982 6.528074 6.146231 6.768953 22 C 9.270434 7.492053 7.594608 7.344519 7.885111 23 C 9.277146 7.683348 7.628590 7.543234 7.934185 24 C 8.395112 6.839693 6.597518 6.598951 6.872903 25 C 7.416451 5.641253 5.342358 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125926 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876875 4.951728 5.671584 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105397 8.352785 8.556144 8.275192 8.863439 39 H 8.648270 7.296830 6.938610 7.074618 7.214777 40 H 6.871317 5.155307 4.626807 4.613649 4.791258 41 H 4.049917 3.829036 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076887 8.932427 7.177198 33 H 5.731346 7.622688 7.225766 11.308431 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583013 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643342 10.059209 9.629357 13.923136 10.616101 43 H 6.521970 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139143 5.008472 9.884915 6.130421 45 H 2.556995 3.927563 3.540471 8.132491 4.485901 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403095 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604558 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707766 10.517476 9.376830 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953402 8.405625 8.137995 7.374219 6.863396 33 H 9.106148 10.073642 10.139033 9.241098 8.182293 34 H 5.102327 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324733 11.274525 10.011886 44 H 7.094913 8.253656 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440460 7.428089 7.307350 6.150500 4.919906 47 H 6.779513 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194578 7.204487 33 H 3.176298 3.711919 4.125838 4.112278 3.624218 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220985 37 H 8.340566 9.143429 10.514075 11.166313 10.527654 38 H 10.055267 10.628573 12.014136 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577457 40 H 5.892821 6.116293 7.454051 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666371 3.192233 3.926184 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044019 4.993953 0.000000 35 H 2.835622 7.123659 4.774166 3.473888 0.000000 36 H 7.861266 8.764086 8.543512 5.214778 5.207965 37 H 9.150613 8.408803 9.278407 5.630681 6.818239 38 H 11.044608 9.160876 10.911476 7.021573 8.942623 39 H 9.440485 7.427980 9.520404 5.018693 8.083992 40 H 7.126381 6.498616 7.599712 2.751420 5.630538 41 H 3.369672 5.279329 4.275073 3.172779 4.523959 42 H 3.390752 7.975450 4.879345 6.933501 6.066877 43 H 2.136528 7.992427 4.119444 6.556798 4.579391 44 H 2.813771 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803412 10.084941 7.322883 5.424659 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542894 9.235253 44 H 6.029994 7.106921 9.060897 8.305998 6.113332 45 H 4.832897 5.529019 7.345023 6.678308 4.606745 46 H 5.806810 6.876037 8.452960 6.377221 4.041443 47 H 5.372150 6.964943 8.865016 7.546037 5.158693 48 H 6.702961 8.111827 9.923884 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524891141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000015 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2607 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2256 201. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000025 0.000000765 0.000000430 2 9 0.000000358 0.000001128 0.000000690 3 9 -0.000000492 0.000000261 -0.000000170 4 8 -0.000000129 -0.000000096 -0.000000133 5 7 0.000000715 -0.000000264 0.000000447 6 7 0.000000712 -0.000000525 0.000000058 7 7 0.000001317 -0.000000528 0.000000372 8 7 -0.000000169 0.000000083 -0.000000091 9 7 -0.000000452 -0.000002071 -0.000001236 10 6 0.000000998 -0.000000827 0.000000150 11 6 0.000000898 -0.000000273 0.000000483 12 6 0.000000602 0.000000237 0.000000350 13 6 -0.000000007 0.000000364 0.000000177 14 6 -0.000000216 0.000000638 0.000000175 15 6 -0.000000717 0.000000884 0.000000018 16 6 -0.000000150 0.000000496 0.000000193 17 6 -0.000000039 0.000000354 0.000000139 18 6 -0.000000129 -0.000000001 -0.000000096 19 6 -0.000000132 -0.000001867 -0.000000804 20 6 -0.000000180 -0.000000468 -0.000000349 21 6 -0.000000032 -0.000000611 -0.000000321 22 6 -0.000000205 -0.000000998 -0.000000465 23 6 -0.000000340 -0.000001289 -0.000000822 24 6 -0.000000434 -0.000001139 -0.000000913 25 6 -0.000000466 -0.000000696 -0.000000582 26 6 -0.000000049 0.000000516 0.000000211 27 6 -0.000000251 0.000000295 0.000000017 28 6 -0.000000359 0.000000522 0.000000048 29 6 -0.000000140 0.000000871 0.000000316 30 6 0.000000047 0.000001092 0.000000581 31 6 0.000000064 0.000000938 0.000000470 32 1 0.000001093 -0.000001205 0.000000027 33 1 0.000000951 0.000000212 0.000000561 34 1 -0.000000177 -0.000000162 -0.000000144 35 1 -0.000000042 0.000000996 0.000000431 36 1 0.000000034 0.000000356 0.000000172 37 1 0.000000180 -0.000000448 -0.000000090 38 1 0.000000069 -0.000001181 -0.000000473 39 1 -0.000000606 -0.000001370 -0.000000975 40 1 -0.000000519 -0.000000615 -0.000000563 41 1 -0.000000384 -0.000000001 -0.000000195 42 1 -0.000000212 0.000001015 0.000000354 43 1 0.000000182 0.000001410 0.000000743 44 1 0.000000685 0.000000493 0.000000620 45 1 0.000000573 0.000000066 0.000000316 46 1 -0.000000857 0.000000548 -0.000000210 47 1 -0.000000857 0.000001082 0.000000033 48 1 -0.000000757 0.000001011 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000042 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= 2.73D-11 DEPred=-7.90D-12 R=-3.46D+00 Trust test=-3.46D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00255 0.00307 0.00402 0.00512 Eigenvalues --- 0.00798 0.00942 0.01190 0.01424 0.01624 Eigenvalues --- 0.01799 0.01921 0.02038 0.02069 0.02084 Eigenvalues --- 0.02129 0.02140 0.02168 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02238 0.02253 0.02266 0.02301 0.02397 Eigenvalues --- 0.02485 0.02507 0.03121 0.04628 0.04647 Eigenvalues --- 0.04894 0.05112 0.05453 0.05541 0.05580 Eigenvalues --- 0.05745 0.05989 0.06602 0.06738 0.07137 Eigenvalues --- 0.07420 0.08534 0.08574 0.09850 0.12614 Eigenvalues --- 0.15005 0.15554 0.15809 0.15883 0.15956 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16116 0.16179 0.16876 0.18404 Eigenvalues --- 0.18897 0.19323 0.20742 0.22010 0.22094 Eigenvalues --- 0.22352 0.22955 0.23095 0.23385 0.23889 Eigenvalues --- 0.24029 0.24615 0.24766 0.24863 0.24967 Eigenvalues --- 0.25086 0.25148 0.25814 0.26118 0.26815 Eigenvalues --- 0.27456 0.29332 0.29439 0.29640 0.31181 Eigenvalues --- 0.32429 0.33444 0.34433 0.34484 0.34521 Eigenvalues --- 0.34588 0.34693 0.34816 0.35316 0.35339 Eigenvalues --- 0.35415 0.35450 0.35474 0.35492 0.35588 Eigenvalues --- 0.35691 0.35963 0.35999 0.36377 0.36799 Eigenvalues --- 0.39800 0.40283 0.41010 0.41792 0.42330 Eigenvalues --- 0.42882 0.44115 0.45367 0.45665 0.46550 Eigenvalues --- 0.46786 0.46816 0.47451 0.47566 0.47958 Eigenvalues --- 0.48073 0.48352 0.49183 0.50631 0.51504 Eigenvalues --- 0.52196 0.53664 0.54171 0.56090 0.59261 Eigenvalues --- 0.63354 0.67560 1.25975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.63539416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87164556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.604788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699718 2 9 0 -1.992311 10.817552 2.789944 3 9 0 2.392317 9.343739 -0.040621 4 8 0 1.083737 8.428032 4.481594 5 7 0 1.110685 11.215301 5.090258 6 7 0 2.126698 10.941882 5.936933 7 7 0 2.679316 12.653595 4.564459 8 7 0 -0.489482 7.380067 6.492421 9 7 0 3.766432 4.199194 11.971755 10 6 0 3.039816 11.829182 5.581831 11 6 0 1.457630 12.233492 4.281777 12 6 0 -0.109578 10.439137 5.114531 13 6 0 -0.053060 9.196333 4.183066 14 6 0 -1.352618 8.344862 4.380032 15 6 0 -1.370232 7.119807 3.456189 16 6 0 -1.475517 7.895928 5.810566 17 6 0 -2.183675 7.277715 8.054574 18 6 0 -0.864122 7.030265 7.772279 19 6 0 2.981151 4.681236 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110674 6.362350 10.063643 22 6 0 0.819954 5.786391 10.912733 23 6 0 2.016244 5.273111 10.389650 24 6 0 2.265806 5.345174 9.011985 25 6 0 1.325340 5.920542 8.171776 26 6 0 0.072412 9.645731 2.731194 27 6 0 1.188934 9.284080 1.975296 28 6 0 1.303895 9.708453 0.660222 29 6 0 0.340390 10.492292 0.044438 30 6 0 -0.778142 10.860162 0.785750 31 6 0 -0.891004 10.436041 2.100111 32 1 0 3.998009 11.886349 6.081059 33 1 0 0.798244 12.634414 3.524712 34 1 0 0.897258 7.979438 5.330463 35 1 0 -2.210778 8.980028 4.144367 36 1 0 -2.733869 7.070135 8.961169 37 1 0 -1.020764 6.775624 10.485739 38 1 0 0.630732 5.739007 11.979686 39 1 0 3.190695 4.948132 8.607404 40 1 0 1.513791 5.969403 7.105207 41 1 0 1.961268 8.671024 2.422524 42 1 0 0.463669 10.805034 -0.986296 43 1 0 -1.564410 11.471548 0.356838 44 1 0 -0.941920 11.087665 4.836912 45 1 0 -0.251067 10.115334 6.147006 46 1 0 -0.490837 6.496994 3.635827 47 1 0 -2.265882 6.520290 3.637776 48 1 0 -1.371859 7.427844 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447388 3.883070 5.609923 2.853080 0.000000 6 N 5.940218 5.185098 6.193203 3.086296 1.350518 7 N 7.633317 5.323914 5.678404 4.517535 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385842 9 N 9.349136 12.699269 13.139699 9.010130 10.180066 10 C 7.220191 5.842973 6.181314 4.074873 2.083277 11 C 6.595780 4.016534 5.282748 3.829001 1.345632 12 C 4.088691 3.015226 5.833949 2.422633 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715503 3.808436 5.597350 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346920 9.525771 4.976484 5.928284 18 C 2.543190 6.359247 8.774847 4.071426 5.348609 19 C 8.188745 11.582810 12.240491 7.975550 9.180423 20 C 3.982807 7.642871 9.471024 4.747997 6.061509 21 C 4.699171 8.734763 10.828194 6.070662 7.055310 22 C 6.073734 9.959976 11.623382 6.957543 7.966103 23 C 6.764584 10.225697 11.202767 6.762265 8.013314 24 C 6.297178 9.316238 9.897182 5.605868 7.153506 25 C 4.981852 7.996977 8.961036 4.468033 6.129951 26 C 5.268147 2.374805 3.627136 2.359971 3.017738 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844375 3.617332 2.353043 4.949958 5.155230 30 C 6.932241 2.343675 3.610296 4.800115 4.714083 31 C 5.611861 1.354363 4.068912 3.688246 3.681709 32 H 8.008385 6.917926 6.820416 4.797002 3.125481 33 H 6.775822 3.409996 5.106976 4.323283 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251777 35 H 2.846025 2.293182 6.231764 3.357417 4.113790 36 H 2.448535 7.257896 10.605624 6.040247 6.851783 37 H 4.423349 8.746791 11.359955 6.573366 7.305137 38 H 6.769945 10.822354 12.672216 7.978563 8.813874 39 H 7.122435 9.754819 9.733812 5.794074 7.481588 40 H 4.926481 7.376910 7.951151 3.621208 5.634000 41 H 6.560884 4.513687 2.589484 2.251416 3.783337 42 H 8.877831 4.504662 2.597954 5.994367 6.124659 43 H 7.374782 2.555546 4.510125 5.769686 5.443074 44 H 4.150142 2.316541 6.160255 3.362021 2.072115 45 H 3.497727 3.846415 6.772707 2.720715 2.044752 46 H 4.208341 4.651577 5.471088 2.631257 5.190632 47 H 3.463402 4.388636 6.572768 3.946068 5.962720 48 H 4.611384 3.467148 4.882055 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454154 6.447357 0.000000 9 N 9.196284 11.292774 7.632421 0.000000 10 C 1.321811 1.358183 5.751499 9.978768 0.000000 11 C 2.203508 1.322465 5.677492 11.358533 2.087324 12 C 2.435165 3.603378 3.376509 10.048973 3.474086 13 C 3.297626 4.423121 2.970254 10.011173 4.295850 14 C 4.612385 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793018 16 C 4.719085 6.438231 1.305107 8.894050 5.992582 17 C 6.040682 8.045475 2.306748 7.760501 7.356301 18 C 5.254926 7.380237 1.378678 6.862404 6.562652 19 C 8.263149 10.416503 6.486574 1.163234 9.130073 20 C 5.645784 7.885269 2.462908 5.393073 6.872464 21 C 6.558024 8.809360 3.732676 4.832399 7.739411 22 C 7.283217 9.535003 4.877867 3.510336 8.358327 23 C 7.209289 9.425712 5.089825 2.592202 8.194198 24 C 6.387366 8.565308 4.252130 3.510752 7.376138 25 C 5.554327 7.757576 2.871241 4.833405 6.675273 26 C 4.022047 4.382243 4.426712 11.344536 4.658227 27 C 4.395712 4.503181 5.181386 11.507769 4.786482 28 C 5.481062 5.080228 6.530860 12.820562 5.633219 29 C 6.173697 5.529231 7.207712 13.914084 6.303721 30 C 5.914344 5.426699 6.690327 13.789429 6.206303 31 C 4.907505 4.872139 5.365872 12.571369 5.432731 32 H 2.101094 2.151207 6.372862 9.687429 1.081956 33 H 3.232378 2.149390 6.170389 12.301041 3.147187 34 H 3.264261 5.060655 1.905896 8.162668 4.412966 35 H 5.086833 6.130627 3.322062 10.947667 6.144325 36 H 6.910972 8.933568 3.350827 7.717502 8.209987 37 H 6.925017 9.127031 4.073598 5.635910 8.128658 38 H 8.113118 10.343782 5.835927 3.493380 9.155680 39 H 6.647446 8.716712 4.891949 3.494458 7.518358 40 H 5.144518 7.245154 2.525586 5.647240 6.243912 41 H 4.187510 4.578684 4.923089 10.697836 4.595482 42 H 7.121481 6.255969 8.280706 14.914974 7.129215 43 H 6.711355 6.091841 7.452588 14.704125 6.973332 44 H 3.263084 3.954708 4.085547 10.978415 4.118128 45 H 2.526080 4.187406 2.767280 9.223270 3.753213 46 H 5.648328 6.986842 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546635 7.753330 48 H 6.086304 6.954972 4.179108 11.326752 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214764 4.789605 4.817592 3.915573 4.672447 18 C 6.681893 4.387866 4.269909 3.670713 4.346585 19 C 10.396054 8.971874 8.927516 8.919753 9.263272 20 C 7.401562 5.369092 5.282515 4.933462 5.478186 21 C 8.388078 6.412012 6.528090 6.146236 6.768949 22 C 9.270453 7.492077 7.594621 7.344524 7.885110 23 C 9.277125 7.683347 7.628589 7.543235 7.934191 24 C 8.395055 6.839668 6.597502 6.598948 6.872916 25 C 7.416395 5.641226 5.342340 5.236995 5.562473 26 C 3.319585 2.518513 1.525002 2.538037 2.997854 27 C 3.753810 3.588187 2.534659 3.622757 3.664212 28 C 4.417592 4.729977 3.809727 4.770055 4.655048 29 C 4.715405 5.090299 4.354601 5.125925 5.093126 30 C 4.371146 4.400294 3.851730 4.424434 4.633796 31 C 3.675130 3.114059 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638135 7.643813 33 H 1.081053 2.858480 3.602576 4.874221 5.926034 34 H 4.417095 2.666545 1.923657 2.469575 3.064863 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131766 5.747495 5.876880 4.951727 5.671576 37 H 8.626697 6.565170 6.820555 6.312868 7.046642 38 H 10.105439 8.352822 8.556165 8.275198 8.863435 39 H 8.648180 7.296787 6.938582 7.074613 7.214794 40 H 6.871224 5.155253 4.626771 4.613642 4.791279 41 H 4.049895 3.829038 2.726348 3.862650 3.817543 42 H 5.548067 6.138614 5.438495 6.176473 6.056382 43 H 5.011829 5.081147 4.701149 5.099716 5.346151 44 H 2.716419 1.091080 2.189687 2.810762 4.223002 45 H 3.299290 1.091271 2.177345 2.733164 4.179260 46 H 6.092716 4.227578 2.788826 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740267 6.610841 5.699174 0.000000 20 C 3.597320 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028463 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327683 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247863 5.755892 10.289686 6.762627 27 C 4.871916 7.235856 6.549789 10.518401 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906218 9.546101 30 C 5.875525 8.224673 7.967878 12.730213 9.097206 31 C 4.534458 6.863064 6.616156 11.491183 7.769880 32 H 6.779094 7.959113 7.076870 8.932378 7.177172 33 H 5.731350 7.622710 7.225771 11.308410 8.093554 34 H 2.422300 4.171971 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741354 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634031 2.675963 3.408639 40 H 3.784648 4.035373 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751450 6.896695 42 H 7.643341 10.059211 9.629358 13.923133 10.616101 43 H 6.521971 8.787881 8.672033 13.626736 9.876212 44 H 3.379336 5.139165 5.008485 9.884916 6.130430 45 H 2.556997 3.927578 3.540480 8.132493 4.485908 46 H 2.766967 4.795889 4.187357 8.573601 5.083722 47 H 2.690367 4.482026 4.395352 9.436032 5.582103 48 H 3.436368 5.706800 5.403095 10.241345 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036100 9.076943 9.030516 7.921749 6.711690 27 C 8.697519 9.604570 9.358081 8.135701 7.051834 28 C 10.080761 10.987755 10.716411 9.471823 8.412620 29 C 10.846398 11.853072 11.707765 10.517460 9.376814 30 C 10.332237 11.439093 11.456816 10.361065 9.131148 31 C 8.978960 10.109843 10.189426 9.146387 7.884607 32 H 7.953415 8.405628 8.137952 7.374133 6.863316 33 H 9.106181 10.073666 10.139018 9.241046 8.182244 34 H 5.102341 5.998097 5.845657 4.729257 3.534878 35 H 6.804448 8.074369 8.403125 7.546236 6.171273 36 H 2.932160 4.252794 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246794 9.039212 8.661636 7.387491 6.404955 42 H 11.923441 12.919001 12.744599 11.533577 10.414942 43 H 11.065230 12.224284 12.324732 11.274511 10.011872 44 H 7.094948 8.253684 8.566952 7.790825 6.554460 45 H 5.426292 6.526790 6.825530 6.107143 4.917421 46 H 6.440456 7.428088 7.307358 6.150516 4.919922 47 H 6.779501 7.936372 8.091963 7.127357 5.814958 48 H 7.831839 8.934886 8.934872 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626036 5.614268 6.433270 7.194607 7.204511 33 H 3.176276 3.711882 4.125801 4.112253 3.624207 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340594 9.143455 10.514101 11.166339 10.527683 38 H 10.055288 10.628592 12.014155 12.850221 12.390132 39 H 8.143768 8.172659 9.454014 10.591805 10.577431 40 H 5.892788 6.116257 7.454018 8.466868 8.313123 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324177 3.653333 4.731676 5.436122 5.219456 47 H 4.007229 4.726322 5.636800 5.956638 5.402028 48 H 2.666368 3.192230 3.926180 4.231802 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117032 4.163293 0.000000 34 H 4.434857 5.044007 4.993931 0.000000 35 H 2.835623 7.123659 4.774173 3.473888 0.000000 36 H 7.861271 8.764081 8.543540 5.214780 5.207965 37 H 9.150642 8.408853 9.278476 5.630706 6.818250 38 H 11.044628 9.160905 10.911521 7.021590 8.942630 39 H 9.440459 7.427855 9.520321 5.018666 8.083984 40 H 7.126351 6.498497 7.599627 2.751376 5.630529 41 H 3.369672 5.279347 4.275033 3.172778 4.523958 42 H 3.390752 7.975482 4.879320 6.933501 6.066878 43 H 2.136528 7.992451 4.119444 6.556798 4.579393 44 H 2.813768 5.156423 2.672541 3.645168 2.555730 45 H 4.109712 4.603856 3.784606 2.558798 3.023235 46 H 4.246722 7.427924 6.272321 2.645041 3.063049 47 H 4.425812 8.602357 6.839895 3.872952 2.511968 48 H 3.061887 7.887112 5.750235 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312094 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303055 4.960268 4.307108 0.000000 40 H 4.764328 4.301390 4.959176 2.472164 0.000000 41 H 8.207376 8.803437 10.084959 7.322852 5.424621 42 H 11.096205 12.249378 13.921538 11.566289 9.484645 43 H 9.735224 11.177741 13.144249 11.542869 9.235227 44 H 6.030018 7.106980 9.060938 8.305961 6.113288 45 H 4.832913 5.529078 7.345064 6.678268 4.606693 46 H 5.806802 6.876028 8.452955 6.377244 4.041471 47 H 5.372137 6.964920 8.865001 7.546067 5.158729 48 H 6.702953 8.111822 9.923881 8.087081 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997109 4.539375 0.000000 45 H 4.566424 7.202120 6.090175 1.771737 0.000000 46 H 3.494471 6.390172 6.053967 4.766587 4.410884 47 H 4.896049 6.869608 5.980934 4.904256 4.824941 48 H 3.557450 5.127816 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527262300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000024 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2797 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000031 0.000000802 0.000000353 2 9 0.000000289 0.000001141 0.000000702 3 9 -0.000000538 0.000000296 -0.000000159 4 8 -0.000000146 -0.000000041 -0.000000287 5 7 0.000000748 -0.000000086 0.000000154 6 7 0.000000980 -0.000000684 0.000000339 7 7 0.000000918 -0.000000636 0.000000252 8 7 -0.000000328 0.000000118 -0.000000116 9 7 -0.000000423 -0.000002092 -0.000001209 10 6 0.000000980 -0.000000895 0.000000168 11 6 0.000001045 0.000000041 0.000000512 12 6 0.000000494 0.000000030 0.000000348 13 6 0.000000089 0.000000422 0.000000142 14 6 -0.000000211 0.000000645 0.000000248 15 6 -0.000000677 0.000000813 0.000000025 16 6 -0.000000032 0.000000474 0.000000081 17 6 -0.000000007 0.000000371 0.000000106 18 6 -0.000000112 -0.000000083 0.000000062 19 6 -0.000000372 -0.000001733 -0.000001020 20 6 -0.000000170 -0.000000453 -0.000000256 21 6 0.000000009 -0.000000617 -0.000000366 22 6 0.000000076 -0.000001073 -0.000000577 23 6 -0.000000376 -0.000001280 -0.000000748 24 6 -0.000000523 -0.000001170 -0.000000750 25 6 -0.000000379 -0.000000774 -0.000000507 26 6 -0.000000017 0.000000513 0.000000246 27 6 -0.000000234 0.000000318 -0.000000028 28 6 -0.000000322 0.000000461 0.000000122 29 6 -0.000000149 0.000000899 0.000000305 30 6 0.000000075 0.000001100 0.000000487 31 6 0.000000096 0.000000935 0.000000502 32 1 0.000001099 -0.000001205 0.000000030 33 1 0.000000990 0.000000150 0.000000650 34 1 -0.000000234 -0.000000185 -0.000000028 35 1 -0.000000050 0.000001008 0.000000424 36 1 0.000000085 0.000000340 0.000000218 37 1 0.000000170 -0.000000374 -0.000000091 38 1 0.000000087 -0.000001141 -0.000000503 39 1 -0.000000658 -0.000001398 -0.000000969 40 1 -0.000000564 -0.000000645 -0.000000607 41 1 -0.000000382 0.000000016 -0.000000209 42 1 -0.000000210 0.000001008 0.000000364 43 1 0.000000167 0.000001408 0.000000753 44 1 0.000000688 0.000000502 0.000000549 45 1 0.000000576 0.000000086 0.000000403 46 1 -0.000000883 0.000000559 -0.000000225 47 1 -0.000000873 0.000001077 0.000000036 48 1 -0.000000760 0.000001027 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000048 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= 4.55D-13 DEPred=-1.60D-11 R=-2.83D-02 Trust test=-2.83D-02 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00266 0.00303 0.00403 0.00487 Eigenvalues --- 0.00803 0.00947 0.01204 0.01420 0.01626 Eigenvalues --- 0.01798 0.01921 0.02039 0.02069 0.02085 Eigenvalues --- 0.02128 0.02141 0.02168 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02239 0.02253 0.02266 0.02300 0.02400 Eigenvalues --- 0.02485 0.02508 0.03126 0.04626 0.04653 Eigenvalues --- 0.04923 0.05117 0.05448 0.05541 0.05583 Eigenvalues --- 0.05727 0.06014 0.06636 0.06738 0.07136 Eigenvalues --- 0.07420 0.08536 0.08571 0.09868 0.12611 Eigenvalues --- 0.15010 0.15562 0.15819 0.15883 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16117 0.16175 0.16869 0.18469 Eigenvalues --- 0.18916 0.19319 0.20790 0.22017 0.22158 Eigenvalues --- 0.22406 0.22957 0.23117 0.23377 0.23889 Eigenvalues --- 0.24026 0.24612 0.24771 0.24864 0.24967 Eigenvalues --- 0.25088 0.25143 0.25810 0.26129 0.26788 Eigenvalues --- 0.27460 0.29325 0.29438 0.29640 0.31178 Eigenvalues --- 0.32451 0.33432 0.34444 0.34492 0.34523 Eigenvalues --- 0.34603 0.34694 0.34818 0.35320 0.35345 Eigenvalues --- 0.35415 0.35452 0.35474 0.35493 0.35596 Eigenvalues --- 0.35692 0.35963 0.35995 0.36387 0.36801 Eigenvalues --- 0.39811 0.40285 0.40992 0.41792 0.42337 Eigenvalues --- 0.42892 0.44144 0.45365 0.45776 0.46556 Eigenvalues --- 0.46797 0.46816 0.47450 0.47557 0.47956 Eigenvalues --- 0.48076 0.48338 0.49210 0.50651 0.51551 Eigenvalues --- 0.52254 0.53681 0.54173 0.56081 0.59268 Eigenvalues --- 0.63345 0.67596 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.29976451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83410529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55938 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 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-0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11671 0.00000 0.00000 0.00001 0.00001 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 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-0.00000 -0.00000 -3.14151 D30 0.93067 0.00000 0.00000 0.00001 0.00001 0.93068 D31 3.04506 0.00000 0.00000 0.00001 0.00001 3.04507 D32 -1.12395 0.00000 0.00000 0.00001 0.00001 -1.12394 D33 3.05885 0.00000 0.00000 0.00001 0.00001 3.05886 D34 -1.10994 0.00000 0.00000 0.00001 0.00001 -1.10994 D35 1.00423 0.00000 0.00000 0.00001 0.00001 1.00424 D36 -1.13758 0.00000 0.00000 0.00001 0.00001 -1.13757 D37 0.97682 -0.00000 0.00000 0.00001 0.00001 0.97682 D38 3.09099 0.00000 0.00000 0.00001 0.00001 3.09100 D39 -1.05849 -0.00000 0.00000 0.00000 0.00000 -1.05848 D40 1.07121 0.00000 0.00000 0.00000 0.00000 1.07122 D41 3.13530 -0.00000 0.00000 0.00000 0.00000 3.13530 D42 3.11550 0.00000 0.00000 0.00000 0.00000 3.11550 D43 -1.03798 0.00000 0.00000 0.00000 0.00000 -1.03798 D44 1.02610 -0.00000 0.00000 0.00000 0.00000 1.02611 D45 1.00800 0.00000 0.00000 0.00000 0.00000 1.00801 D46 3.13770 0.00000 0.00000 0.00000 0.00000 3.13771 D47 -1.08139 -0.00000 0.00000 0.00000 0.00000 -1.08139 D48 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D50 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 D51 -1.05702 0.00000 0.00000 -0.00000 -0.00000 -1.05702 D52 -2.10949 -0.00000 0.00000 -0.00000 -0.00000 -2.10950 D53 1.04495 -0.00000 0.00000 -0.00000 -0.00000 1.04494 D54 1.00853 -0.00000 0.00000 0.00000 0.00000 1.00853 D55 3.10335 0.00000 0.00000 0.00000 0.00000 3.10335 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13114 0.00000 0.00000 0.00000 0.00000 -1.13114 D58 0.96368 0.00000 0.00000 0.00000 0.00000 0.96368 D59 3.05349 0.00000 0.00000 0.00000 0.00000 3.05349 D60 3.08752 -0.00000 0.00000 0.00000 0.00000 3.08752 D61 -1.10084 -0.00000 0.00000 0.00000 0.00000 -1.10084 D62 0.98896 -0.00000 0.00000 0.00000 0.00000 0.98896 D63 2.36279 -0.00000 0.00000 -0.00001 -0.00001 2.36277 D64 -0.80735 -0.00000 0.00000 -0.00001 -0.00001 -0.80736 D65 -1.76914 -0.00000 0.00000 -0.00001 -0.00001 -1.76915 D66 1.34391 -0.00000 0.00000 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0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000032 0.000004 NO Predicted change in Energy=-1.807007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392332 9.343756 -0.040613 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126702 10.941887 5.936915 7 7 0 2.679279 12.653631 4.564463 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199170 11.971753 10 6 0 3.039803 11.829206 5.581816 11 6 0 1.457594 12.233518 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053055 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370218 7.119797 3.456186 16 6 0 -1.475513 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110650 6.362397 10.063649 22 6 0 0.819975 5.786434 10.912739 23 6 0 2.016238 5.273099 10.389650 24 6 0 2.265777 5.345111 9.011978 25 6 0 1.325316 5.920486 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886377 6.081032 33 1 0 0.798193 12.634445 3.524741 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070150 8.961173 37 1 0 -1.020719 6.775716 10.485748 38 1 0 0.630772 5.739088 11.979697 39 1 0 3.190646 4.948027 8.607392 40 1 0 1.513748 5.969310 7.105195 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564406 11.471544 0.356838 44 1 0 -0.941930 11.087652 4.836918 45 1 0 -0.251064 10.115325 6.147009 46 1 0 -0.490822 6.496987 3.635828 47 1 0 -2.265867 6.520278 3.637770 48 1 0 -1.371841 7.427833 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447374 3.883063 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193175 3.086292 1.350519 7 N 7.633302 5.323899 5.678410 4.517556 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385851 9 N 9.349135 12.699271 13.139704 9.010133 10.180087 10 C 7.220185 5.842961 6.181293 4.074881 2.083277 11 C 6.595759 4.016521 5.282767 3.829023 1.345632 12 C 4.088675 3.015228 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188743 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734745 10.828182 6.070646 7.055281 22 C 6.073735 9.959962 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202771 6.762267 8.013330 24 C 6.297176 9.316252 9.897200 5.605887 7.153556 25 C 4.981850 7.996991 8.961055 4.468056 6.130001 26 C 5.268143 2.374805 3.627136 2.359971 3.017733 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008385 6.917914 6.820384 4.797006 3.125481 33 H 6.775792 3.409982 5.107020 4.323312 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251788 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851771 37 H 4.423352 8.746759 11.359931 6.573337 7.305076 38 H 6.769947 10.822332 12.672197 7.978542 8.813834 39 H 7.122432 9.754844 9.733845 5.794107 7.481666 40 H 4.926475 7.376938 7.951186 3.621255 5.634087 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124651 43 H 7.374775 2.555546 4.510125 5.769686 5.443065 44 H 4.150116 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772704 2.720712 2.044753 46 H 4.208349 4.651580 5.471096 2.631255 5.190636 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447374 0.000000 9 N 9.196314 11.292818 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978814 0.000000 11 C 2.203509 1.322465 5.677504 11.358563 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423128 2.970255 10.011176 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364844 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992590 17 C 6.040684 8.045466 2.306748 7.760499 7.356302 18 C 5.254936 7.380244 1.378678 6.862403 6.562664 19 C 8.263177 10.416543 6.486573 1.163234 9.130116 20 C 5.645800 7.885286 2.462908 5.393072 6.872485 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877863 3.510335 8.358318 23 C 7.209314 9.425746 5.089825 2.592202 8.194235 24 C 6.387430 8.565386 4.252133 3.510752 7.376219 25 C 5.554391 7.757649 2.871246 4.833405 6.675350 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395690 4.503188 5.181388 11.507773 4.786468 28 C 5.481037 5.080229 6.530861 12.820566 5.633199 29 C 6.173673 5.529223 7.207713 13.914088 6.303699 30 C 5.914326 5.426686 6.690327 13.789432 6.206283 31 C 4.907491 4.872129 5.365872 12.571372 5.432716 32 H 2.101094 2.151207 6.372884 9.687486 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264267 5.060678 1.905897 8.162670 4.412981 35 H 5.086835 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933555 3.350827 7.717497 8.209985 37 H 6.924964 9.126965 4.073590 5.635911 8.128601 38 H 8.113085 10.343742 5.835922 3.493380 9.155646 39 H 6.647540 8.716829 4.891954 3.494457 7.518476 40 H 5.144620 7.245270 2.525594 5.647240 6.244030 41 H 4.187487 4.578700 4.923092 10.697840 4.595472 42 H 7.121457 6.255960 8.280707 14.914977 7.129190 43 H 6.711339 6.091823 7.452588 14.704128 6.973311 44 H 3.263087 3.954703 4.085541 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986858 2.989969 9.638035 6.684665 47 H 6.643144 7.932922 3.470416 10.546625 7.753333 48 H 6.086296 6.954978 4.179104 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214748 4.789590 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396081 8.971877 8.927518 8.919751 9.263265 20 C 7.401571 5.369088 5.282514 4.933461 5.478184 21 C 8.388047 6.411981 6.528073 6.146230 6.768953 22 C 9.270433 7.492052 7.594608 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934185 24 C 8.395116 6.839695 6.597519 6.598951 6.872903 25 C 7.416455 5.641255 5.342359 5.236998 5.562461 26 C 3.319594 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125926 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081053 2.858479 3.602591 4.874225 5.926048 34 H 4.417117 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626629 6.565114 6.820524 6.312857 7.046650 38 H 10.105396 8.352783 8.556144 8.275192 8.863439 39 H 8.648276 7.296833 6.938611 7.074619 7.214776 40 H 6.871322 5.155310 4.626809 4.613650 4.791257 41 H 4.049919 3.829037 2.726348 3.862652 3.817547 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179261 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875523 8.224668 7.967876 12.730216 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779104 7.959121 7.076888 8.932431 7.177201 33 H 5.731346 7.622687 7.225766 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923137 10.616101 43 H 6.521969 8.787876 8.672030 13.626738 9.876211 44 H 3.379325 5.139142 5.008471 9.884915 6.130420 45 H 2.556995 3.927563 3.540471 8.132492 4.485901 46 H 2.766967 4.795895 4.187356 8.573591 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706806 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030518 7.921766 6.711708 27 C 8.697505 9.604558 9.358083 8.135720 7.051853 28 C 10.080747 10.987743 10.716414 9.471841 8.412638 29 C 10.846383 11.853060 11.707767 10.517477 9.376832 30 C 10.332221 11.439080 11.456817 10.361080 9.131164 31 C 8.978943 10.109830 10.189426 9.146402 7.884623 32 H 7.953402 8.405626 8.137999 7.374225 6.863402 33 H 9.106146 10.073641 10.139035 9.241102 8.182296 34 H 5.102327 5.998085 5.845658 4.729274 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039201 8.661639 7.387511 6.404976 42 H 11.923427 12.918990 12.744601 11.533594 10.414959 43 H 11.065214 12.224271 12.324733 11.274525 10.011887 44 H 7.094912 8.253655 8.566949 7.790846 6.554482 45 H 5.426256 6.526761 6.825527 6.107166 4.917449 46 H 6.440460 7.428089 7.307349 6.150500 4.919905 47 H 6.779514 7.936380 8.091956 7.127337 5.814937 48 H 7.831840 8.934885 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433241 7.194577 7.204486 33 H 3.176299 3.711921 4.125840 4.112280 3.624219 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340564 9.143427 10.514074 11.166311 10.527653 38 H 10.055267 10.628572 12.014136 12.850200 12.390110 39 H 8.143798 8.172691 9.454045 10.591835 10.577459 40 H 5.892823 6.116295 7.454053 8.466900 8.313154 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938694 4.996663 4.060854 45 H 3.463082 4.490850 5.717364 6.142741 5.438351 46 H 3.324182 3.653340 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666371 3.192233 3.926184 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469432 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993954 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861266 8.764087 8.543511 5.214778 5.207965 37 H 9.150611 8.408801 9.278403 5.630680 6.818239 38 H 11.044607 9.160876 10.911474 7.021573 8.942623 39 H 9.440487 7.427989 9.520409 5.018695 8.083992 40 H 7.126382 6.498624 7.599717 2.751422 5.630538 41 H 3.369672 5.279329 4.275075 3.172779 4.523959 42 H 3.390752 7.975448 4.879346 6.933501 6.066877 43 H 2.136528 7.992425 4.119444 6.556798 4.579391 44 H 2.813771 5.156423 2.672528 3.645166 2.555725 45 H 4.109715 4.603861 3.784600 2.558796 3.023242 46 H 4.246727 7.427926 6.272343 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803411 10.084941 7.322886 5.424662 42 H 11.096203 12.249351 13.921518 11.566319 9.484677 43 H 9.735218 11.177710 13.144227 11.542895 9.235255 44 H 6.029993 7.106918 9.060895 8.306001 6.113334 45 H 4.832897 5.529016 7.345021 6.678310 4.606748 46 H 5.806810 6.876037 8.452960 6.377220 4.041441 47 H 5.372151 6.964945 8.865017 7.546036 5.158691 48 H 6.702961 8.111827 9.923884 8.087065 5.702578 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539380 0.000000 45 H 4.566420 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390180 6.053972 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904250 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524337831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000025 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2612 448. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000071 0.000000751 0.000000461 2 9 0.000000372 0.000001119 0.000000685 3 9 -0.000000478 0.000000257 -0.000000176 4 8 -0.000000097 -0.000000110 -0.000000149 5 7 0.000000660 -0.000000270 0.000000448 6 7 0.000000744 -0.000000557 0.000000114 7 7 0.000001342 -0.000000591 0.000000441 8 7 -0.000000110 0.000000086 -0.000000151 9 7 -0.000000408 -0.000002101 -0.000001196 10 6 0.000000996 -0.000000740 0.000000058 11 6 0.000000913 -0.000000237 0.000000455 12 6 0.000000600 0.000000233 0.000000325 13 6 -0.000000029 0.000000362 0.000000178 14 6 -0.000000218 0.000000600 0.000000187 15 6 -0.000000734 0.000000907 0.000000024 16 6 -0.000000216 0.000000519 0.000000192 17 6 -0.000000080 0.000000386 0.000000097 18 6 -0.000000157 -0.000000020 -0.000000018 19 6 -0.000000314 -0.000001748 -0.000000968 20 6 -0.000000168 -0.000000464 -0.000000379 21 6 -0.000000046 -0.000000609 -0.000000276 22 6 -0.000000122 -0.000001036 -0.000000488 23 6 -0.000000248 -0.000001351 -0.000000742 24 6 -0.000000437 -0.000001150 -0.000000812 25 6 -0.000000432 -0.000000705 -0.000000602 26 6 -0.000000048 0.000000520 0.000000204 27 6 -0.000000237 0.000000287 0.000000015 28 6 -0.000000387 0.000000541 0.000000046 29 6 -0.000000128 0.000000863 0.000000317 30 6 0.000000052 0.000001086 0.000000594 31 6 0.000000038 0.000000954 0.000000464 32 1 0.000001083 -0.000001220 0.000000033 33 1 0.000000938 0.000000220 0.000000563 34 1 -0.000000185 -0.000000165 -0.000000125 35 1 -0.000000034 0.000001001 0.000000432 36 1 0.000000032 0.000000355 0.000000171 37 1 0.000000181 -0.000000440 -0.000000090 38 1 0.000000057 -0.000001162 -0.000000490 39 1 -0.000000632 -0.000001370 -0.000000990 40 1 -0.000000524 -0.000000624 -0.000000570 41 1 -0.000000389 -0.000000000 -0.000000189 42 1 -0.000000214 0.000001016 0.000000355 43 1 0.000000180 0.000001409 0.000000742 44 1 0.000000690 0.000000493 0.000000629 45 1 0.000000576 0.000000068 0.000000321 46 1 -0.000000848 0.000000547 -0.000000208 47 1 -0.000000849 0.000001082 0.000000028 48 1 -0.000000756 0.000001008 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000034 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= 6.37D-12 DEPred=-1.81D-11 R=-3.52D-01 Trust test=-3.52D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00258 0.00306 0.00402 0.00504 Eigenvalues --- 0.00799 0.00944 0.01195 0.01424 0.01624 Eigenvalues --- 0.01799 0.01921 0.02038 0.02069 0.02084 Eigenvalues --- 0.02129 0.02141 0.02168 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02239 0.02253 0.02266 0.02301 0.02398 Eigenvalues --- 0.02485 0.02507 0.03123 0.04628 0.04649 Eigenvalues --- 0.04903 0.05112 0.05453 0.05541 0.05581 Eigenvalues --- 0.05736 0.05998 0.06614 0.06738 0.07139 Eigenvalues --- 0.07421 0.08533 0.08574 0.09859 0.12611 Eigenvalues --- 0.14993 0.15557 0.15811 0.15884 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16019 0.16116 0.16179 0.16877 0.18432 Eigenvalues --- 0.18899 0.19326 0.20733 0.22012 0.22112 Eigenvalues --- 0.22369 0.22956 0.23094 0.23383 0.23891 Eigenvalues --- 0.24025 0.24614 0.24769 0.24862 0.24968 Eigenvalues --- 0.25086 0.25147 0.25814 0.26128 0.26795 Eigenvalues --- 0.27455 0.29343 0.29437 0.29640 0.31183 Eigenvalues --- 0.32441 0.33441 0.34435 0.34485 0.34522 Eigenvalues --- 0.34593 0.34693 0.34817 0.35318 0.35341 Eigenvalues --- 0.35415 0.35451 0.35474 0.35492 0.35592 Eigenvalues --- 0.35690 0.35963 0.36008 0.36381 0.36807 Eigenvalues --- 0.39802 0.40284 0.40994 0.41795 0.42332 Eigenvalues --- 0.42881 0.44130 0.45366 0.45698 0.46558 Eigenvalues --- 0.46780 0.46816 0.47445 0.47568 0.47958 Eigenvalues --- 0.48071 0.48364 0.49175 0.50632 0.51498 Eigenvalues --- 0.52209 0.53670 0.54167 0.56092 0.59254 Eigenvalues --- 0.63374 0.67565 1.25989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.07956269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87398253D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55938 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11672 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 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0.00000 0.00000 0.00000 0.00076 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.052683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392322 9.343745 -0.040618 4 8 0 1.083738 8.428031 4.481594 5 7 0 1.110681 11.215301 5.090258 6 7 0 2.126699 10.941882 5.936929 7 7 0 2.679307 12.653603 4.564461 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039813 11.829187 5.581828 11 6 0 1.457621 12.233498 4.281782 12 6 0 -0.109579 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352617 8.344860 4.380030 15 6 0 -1.370229 7.119804 3.456188 16 6 0 -1.475517 7.895926 5.810565 17 6 0 -2.183674 7.277717 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681233 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110666 6.362364 10.063644 22 6 0 0.819961 5.786405 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265798 5.345156 9.011983 25 6 0 1.325333 5.920526 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303899 9.708456 0.660224 29 6 0 0.340393 10.492295 0.044440 30 6 0 -0.778141 10.860162 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886354 6.081053 33 1 0 0.798231 12.634422 3.524721 34 1 0 0.897259 7.979436 5.330463 35 1 0 -2.210777 8.980025 4.144365 36 1 0 -2.733867 7.070139 8.961170 37 1 0 -1.020751 6.775652 10.485742 38 1 0 0.630744 5.739033 11.979689 39 1 0 3.190681 4.948102 8.607400 40 1 0 1.513778 5.969375 7.105203 41 1 0 1.961272 8.671027 2.422526 42 1 0 0.463672 10.805037 -0.986294 43 1 0 -1.564409 11.471547 0.356838 44 1 0 -0.941923 11.087661 4.836914 45 1 0 -0.251067 10.115331 6.147007 46 1 0 -0.490833 6.496992 3.635826 47 1 0 -2.265878 6.520286 3.637773 48 1 0 -1.371854 7.427841 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447384 3.883069 5.609921 2.853082 0.000000 6 N 5.940217 5.185096 6.193195 3.086295 1.350519 7 N 7.633313 5.323911 5.678404 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349136 12.699269 13.139699 9.010130 10.180069 10 C 7.220189 5.842971 6.181307 4.074875 2.083277 11 C 6.595774 4.016532 5.282752 3.829007 1.345632 12 C 4.088686 3.015227 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879155 2.439889 3.848597 15 C 3.715506 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928281 18 C 2.543190 6.359245 8.774848 4.071426 5.348608 19 C 8.188744 11.582809 12.240491 7.975550 9.180425 20 C 3.982807 7.642869 9.471024 4.747996 6.061509 21 C 4.699171 8.734757 10.828190 6.070656 7.055300 22 C 6.073735 9.959971 11.623378 6.957538 7.966094 23 C 6.764584 10.225696 11.202767 6.762265 8.013316 24 C 6.297178 9.316242 9.897186 5.605873 7.153518 25 C 4.981851 7.996981 8.961042 4.468039 6.129964 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155228 30 C 6.932240 2.343675 3.610296 4.800116 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008385 6.917923 6.820406 4.797003 3.125481 33 H 6.775814 3.409993 5.106987 4.323291 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257894 10.605624 6.040246 6.851779 37 H 4.423350 8.746781 11.359948 6.573357 7.305117 38 H 6.769946 10.822347 12.672209 7.978556 8.813859 39 H 7.122434 9.754826 9.733821 5.794083 7.481609 40 H 4.926479 7.376918 7.951161 3.621222 5.634024 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150135 2.316542 6.160255 3.362021 2.072115 45 H 3.497723 3.846416 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463406 4.388635 6.572770 3.946068 5.962720 48 H 4.611386 3.467148 4.882057 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447361 0.000000 9 N 9.196289 11.292782 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978777 0.000000 11 C 2.203509 1.322465 5.677495 11.358538 2.087324 12 C 2.435165 3.603378 3.376509 10.048972 3.474087 13 C 3.297625 4.423123 2.970254 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733960 15 C 5.743767 6.946217 3.172090 10.364850 6.793018 16 C 4.719086 6.438232 1.305107 8.894050 5.992584 17 C 6.040681 8.045472 2.306748 7.760500 7.356300 18 C 5.254927 7.380238 1.378678 6.862404 6.562654 19 C 8.263153 10.416510 6.486574 1.163234 9.130081 20 C 5.645786 7.885272 2.462908 5.393073 6.872468 21 C 6.558015 8.809350 3.732675 4.832399 7.739402 22 C 7.283210 9.534996 4.877866 3.510335 8.358320 23 C 7.209293 9.425718 5.089825 2.592202 8.194205 24 C 6.387382 8.565327 4.252131 3.510752 7.376158 25 C 5.554344 7.757594 2.871243 4.833405 6.675293 26 C 4.022043 4.382243 4.426712 11.344536 4.658224 27 C 4.395706 4.503182 5.181387 11.507769 4.786478 28 C 5.481055 5.080227 6.530860 12.820561 5.633213 29 C 6.173690 5.529228 7.207712 13.914084 6.303715 30 C 5.914339 5.426696 6.690327 13.789429 6.206298 31 C 4.907502 4.872137 5.365872 12.571369 5.432727 32 H 2.101094 2.151207 6.372867 9.687440 1.081956 33 H 3.232378 2.149390 6.170390 12.301046 3.147187 34 H 3.264262 5.060661 1.905896 8.162668 4.412970 35 H 5.086833 6.130627 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209986 37 H 6.924999 9.127009 4.073596 5.635910 8.128638 38 H 8.113105 10.343766 5.835925 3.493380 9.155666 39 H 6.647471 8.716742 4.891950 3.494457 7.518389 40 H 5.144546 7.245186 2.525588 5.647240 6.243945 41 H 4.187503 4.578687 4.923090 10.697835 4.595478 42 H 7.121475 6.255966 8.280706 14.914973 7.129208 43 H 6.711351 6.091836 7.452588 14.704125 6.973326 44 H 3.263085 3.954707 4.085545 10.978414 4.118128 45 H 2.526082 4.187406 2.767280 9.223269 3.753215 46 H 5.648327 6.986846 2.989974 9.638043 6.684661 47 H 6.643144 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179108 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672450 18 C 6.681892 4.387863 4.269908 3.670713 4.346585 19 C 10.396058 8.971874 8.927515 8.919752 9.263270 20 C 7.401563 5.369090 5.282514 4.933461 5.478186 21 C 8.388067 6.412002 6.528085 6.146234 6.768951 22 C 9.270445 7.492068 7.594617 7.344522 7.885111 23 C 9.277129 7.683346 7.628589 7.543235 7.934190 24 C 8.395070 6.839675 6.597506 6.598949 6.872913 25 C 7.416411 5.641234 5.342345 5.236996 5.562470 26 C 3.319587 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664213 28 C 4.417595 4.729976 3.809727 4.770056 4.655050 29 C 4.715406 5.090298 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643813 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131760 5.747490 5.876879 4.951727 5.671578 37 H 8.626675 6.565153 6.820545 6.312864 7.046645 38 H 10.105423 8.352809 8.556158 8.275196 8.863437 39 H 8.648206 7.296799 6.938590 7.074615 7.214789 40 H 6.871251 5.155270 4.626782 4.613644 4.791273 41 H 4.049901 3.829037 2.726348 3.862650 3.817544 42 H 5.548067 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081147 4.701149 5.099716 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171188 1.092970 48 H 5.883201 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235855 6.549789 10.518401 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224672 7.967878 12.730213 9.097205 31 C 4.534457 6.863062 6.616155 11.491183 7.769879 32 H 6.779096 7.959114 7.076874 8.932388 7.177177 33 H 5.731349 7.622704 7.225769 11.308414 8.093554 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751450 6.896695 42 H 7.643342 10.059210 9.629358 13.923133 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876212 44 H 3.379333 5.139159 5.008481 9.884915 6.130427 45 H 2.556996 3.927573 3.540477 8.132491 4.485905 46 H 2.766967 4.795891 4.187357 8.573599 5.083721 47 H 2.690368 4.482029 4.395354 9.436031 5.582103 48 H 3.436368 5.706802 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030516 7.921753 6.711695 27 C 8.697515 9.604565 9.358081 8.135706 7.051839 28 C 10.080756 10.987751 10.716411 9.471828 8.412625 29 C 10.846393 11.853068 11.707764 10.517464 9.376819 30 C 10.332232 11.439088 11.456815 10.361069 9.131152 31 C 8.978954 10.109838 10.189425 9.146390 7.884611 32 H 7.953408 8.405623 8.137961 7.374156 6.863338 33 H 9.106170 10.073657 10.139020 9.241060 8.182257 34 H 5.102336 5.998092 5.845656 4.729262 3.534884 35 H 6.804446 8.074368 8.403125 7.546238 6.171275 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661636 7.387496 6.404961 42 H 11.923436 12.918997 12.744599 11.533581 10.414946 43 H 11.065225 12.224279 12.324732 11.274515 10.011876 44 H 7.094937 8.253675 8.566950 7.790830 6.554466 45 H 5.426280 6.526780 6.825528 6.107149 4.917429 46 H 6.440458 7.428089 7.307356 6.150512 4.919918 47 H 6.779506 7.936375 8.091962 7.127352 5.814952 48 H 7.831839 8.934886 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194598 7.204504 33 H 3.176283 3.711892 4.125811 4.112260 3.624210 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600519 10.033459 9.220988 37 H 8.340585 9.143446 10.514092 11.166331 10.527673 38 H 10.055281 10.628585 12.014149 12.850214 12.390125 39 H 8.143776 8.172668 9.454022 10.591813 10.577438 40 H 5.892798 6.116268 7.454028 8.466878 8.313132 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192231 3.926181 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044009 4.993937 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543532 5.214779 5.207965 37 H 9.150633 8.408834 9.278453 5.630697 6.818247 38 H 11.044621 9.160891 10.911505 7.021584 8.942628 39 H 9.440467 7.427890 9.520345 5.018674 8.083986 40 H 7.126360 6.498532 7.599652 2.751389 5.630532 41 H 3.369672 5.279341 4.275044 3.172778 4.523959 42 H 3.390752 7.975472 4.879327 6.933501 6.066878 43 H 2.136528 7.992444 4.119444 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427924 6.272327 2.645040 3.063049 47 H 4.425812 8.602358 6.839897 3.872952 2.511968 48 H 3.061887 7.887110 5.750239 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312101 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803429 10.084953 7.322861 5.424633 42 H 11.096204 12.249370 13.921531 11.566297 9.484654 43 H 9.735222 11.177732 13.144242 11.542876 9.235235 44 H 6.030011 7.106961 9.060924 8.305972 6.113301 45 H 4.832908 5.529059 7.345050 6.678280 4.606709 46 H 5.806805 6.876031 8.452958 6.377237 4.041463 47 H 5.372141 6.964928 8.865007 7.546058 5.158719 48 H 6.702956 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997110 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390174 6.053968 4.766586 4.410884 47 H 4.896050 6.869609 5.980934 4.904254 4.824942 48 H 3.557451 5.127818 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527216814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000016 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2624 2505. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000047 0.000000819 0.000000339 2 9 0.000000301 0.000001142 0.000000698 3 9 -0.000000534 0.000000288 -0.000000156 4 8 -0.000000189 -0.000000037 -0.000000191 5 7 0.000000875 -0.000000054 0.000000226 6 7 0.000000845 -0.000000673 0.000000219 7 7 0.000000944 -0.000000533 0.000000198 8 7 -0.000000290 0.000000082 -0.000000023 9 7 -0.000000402 -0.000002105 -0.000001189 10 6 0.000000990 -0.000000967 0.000000258 11 6 0.000000929 -0.000000086 0.000000481 12 6 0.000000534 0.000000118 0.000000369 13 6 0.000000085 0.000000380 0.000000152 14 6 -0.000000201 0.000000669 0.000000218 15 6 -0.000000689 0.000000815 0.000000011 16 6 -0.000000081 0.000000474 0.000000129 17 6 0.000000045 0.000000343 0.000000126 18 6 -0.000000091 -0.000000049 -0.000000052 19 6 -0.000000362 -0.000001740 -0.000001010 20 6 -0.000000193 -0.000000443 -0.000000296 21 6 0.000000019 -0.000000621 -0.000000325 22 6 0.000000010 -0.000001047 -0.000000552 23 6 -0.000000352 -0.000001285 -0.000000771 24 6 -0.000000513 -0.000001165 -0.000000776 25 6 -0.000000385 -0.000000773 -0.000000520 26 6 -0.000000018 0.000000515 0.000000233 27 6 -0.000000258 0.000000320 -0.000000001 28 6 -0.000000301 0.000000465 0.000000091 29 6 -0.000000162 0.000000895 0.000000307 30 6 0.000000054 0.000001106 0.000000515 31 6 0.000000117 0.000000921 0.000000495 32 1 0.000001141 -0.000001197 0.000000049 33 1 0.000001015 0.000000154 0.000000657 34 1 -0.000000207 -0.000000161 -0.000000111 35 1 -0.000000054 0.000000996 0.000000428 36 1 0.000000060 0.000000345 0.000000217 37 1 0.000000165 -0.000000388 -0.000000094 38 1 0.000000077 -0.000001147 -0.000000503 39 1 -0.000000652 -0.000001389 -0.000000976 40 1 -0.000000556 -0.000000637 -0.000000590 41 1 -0.000000384 0.000000013 -0.000000210 42 1 -0.000000210 0.000001012 0.000000356 43 1 0.000000173 0.000001408 0.000000748 44 1 0.000000688 0.000000485 0.000000574 45 1 0.000000573 0.000000078 0.000000366 46 1 -0.000000880 0.000000556 -0.000000221 47 1 -0.000000870 0.000001078 0.000000037 48 1 -0.000000760 0.000001020 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000032 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 81 DE= 2.00D-11 DEPred=-9.05D-12 R=-2.21D+00 Trust test=-2.21D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00184 0.00265 0.00304 0.00402 0.00487 Eigenvalues --- 0.00802 0.00946 0.01204 0.01421 0.01625 Eigenvalues --- 0.01798 0.01921 0.02039 0.02069 0.02085 Eigenvalues --- 0.02128 0.02141 0.02168 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02239 0.02253 0.02266 0.02300 0.02400 Eigenvalues --- 0.02485 0.02507 0.03126 0.04627 0.04653 Eigenvalues --- 0.04922 0.05116 0.05448 0.05541 0.05583 Eigenvalues --- 0.05727 0.06015 0.06635 0.06738 0.07137 Eigenvalues --- 0.07422 0.08536 0.08573 0.09869 0.12612 Eigenvalues --- 0.15008 0.15563 0.15818 0.15886 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16019 0.16117 0.16176 0.16871 0.18476 Eigenvalues --- 0.18919 0.19320 0.20769 0.22017 0.22153 Eigenvalues --- 0.22404 0.22959 0.23119 0.23377 0.23888 Eigenvalues --- 0.24025 0.24611 0.24771 0.24863 0.24968 Eigenvalues --- 0.25087 0.25143 0.25811 0.26133 0.26783 Eigenvalues --- 0.27460 0.29335 0.29437 0.29640 0.31180 Eigenvalues --- 0.32448 0.33436 0.34445 0.34492 0.34523 Eigenvalues --- 0.34604 0.34693 0.34817 0.35321 0.35347 Eigenvalues --- 0.35415 0.35452 0.35474 0.35493 0.35600 Eigenvalues --- 0.35692 0.35963 0.35995 0.36382 0.36814 Eigenvalues --- 0.39807 0.40296 0.40986 0.41790 0.42336 Eigenvalues --- 0.42890 0.44147 0.45366 0.45766 0.46559 Eigenvalues --- 0.46802 0.46816 0.47452 0.47563 0.47956 Eigenvalues --- 0.48076 0.48343 0.49208 0.50641 0.51534 Eigenvalues --- 0.52240 0.53678 0.54167 0.56083 0.59273 Eigenvalues --- 0.63369 0.67592 1.26002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.83341940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84291736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.778857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699718 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343756 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936916 7 7 0 2.679281 12.653629 4.564463 8 7 0 -0.489480 7.380058 6.492417 9 7 0 3.766421 4.199171 11.971753 10 6 0 3.039804 11.829204 5.581817 11 6 0 1.457596 12.233516 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981142 4.681218 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362395 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016238 5.273099 10.389649 24 6 0 2.265779 5.345115 9.011978 25 6 0 1.325317 5.920489 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886375 6.081034 33 1 0 0.798196 12.634443 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733861 7.070150 8.961173 37 1 0 -1.020721 6.775711 10.485748 38 1 0 0.630770 5.739085 11.979697 39 1 0 3.190649 4.948033 8.607393 40 1 0 1.513750 5.969314 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087653 4.836918 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496987 3.635828 47 1 0 -2.265868 6.520278 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447375 3.883064 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193177 3.086292 1.350519 7 N 7.633302 5.323900 5.678409 4.517554 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139704 9.010132 10.180085 10 C 7.220185 5.842962 6.181294 4.074880 2.083277 11 C 6.595760 4.016522 5.282766 3.829022 1.345632 12 C 4.088675 3.015228 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240495 7.975553 9.180440 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202770 6.762267 8.013328 24 C 6.297176 9.316251 9.897199 5.605886 7.153553 25 C 4.981850 7.996990 8.961054 4.468054 6.129998 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917914 6.820385 4.797006 3.125481 33 H 6.775794 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257888 10.605625 6.040244 6.851771 37 H 4.423352 8.746760 11.359932 6.573338 7.305078 38 H 6.769947 10.822333 12.672198 7.978543 8.813835 39 H 7.122432 9.754843 9.733843 5.794105 7.481662 40 H 4.926476 7.376937 7.951184 3.621253 5.634082 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150117 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772704 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447372 0.000000 9 N 9.196312 11.292815 7.632421 0.000000 10 C 1.321811 1.358183 5.751516 9.978810 0.000000 11 C 2.203509 1.322465 5.677503 11.358561 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364844 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045466 2.306748 7.760499 7.356301 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263175 10.416540 6.486573 1.163234 9.130112 20 C 5.645798 7.885284 2.462908 5.393072 6.872483 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877864 3.510335 8.358317 23 C 7.209312 9.425743 5.089825 2.592202 8.194232 24 C 6.387426 8.565381 4.252133 3.510752 7.376214 25 C 5.554387 7.757645 2.871245 4.833405 6.675345 26 C 4.022032 4.382244 4.426713 11.344539 4.658217 27 C 4.395691 4.503187 5.181388 11.507773 4.786469 28 C 5.481038 5.080229 6.530861 12.820565 5.633200 29 C 6.173675 5.529224 7.207713 13.914087 6.303700 30 C 5.914327 5.426687 6.690327 13.789432 6.206284 31 C 4.907492 4.872130 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372882 9.687481 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264266 5.060677 1.905897 8.162670 4.412980 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910972 8.933555 3.350827 7.717498 8.209985 37 H 6.924966 9.126968 4.073590 5.635911 8.128603 38 H 8.113086 10.343743 5.835922 3.493380 9.155647 39 H 6.647535 8.716822 4.891954 3.494457 7.518469 40 H 5.144615 7.245264 2.525594 5.647240 6.244023 41 H 4.187488 4.578698 4.923092 10.697839 4.595472 42 H 7.121458 6.255961 8.280707 14.914977 7.129192 43 H 6.711340 6.091824 7.452587 14.704128 6.973312 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986856 2.989970 9.638035 6.684664 47 H 6.643143 7.932922 3.470416 10.546626 7.753332 48 H 6.086297 6.954978 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396079 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388048 6.411982 6.528074 6.146231 6.768953 22 C 9.270434 7.492053 7.594608 7.344519 7.885111 23 C 9.277146 7.683348 7.628590 7.543234 7.934185 24 C 8.395113 6.839693 6.597518 6.598951 6.872903 25 C 7.416451 5.641254 5.342358 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125926 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876875 4.951728 5.671584 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105397 8.352785 8.556144 8.275192 8.863439 39 H 8.648270 7.296830 6.938610 7.074619 7.214777 40 H 6.871317 5.155307 4.626807 4.613649 4.791258 41 H 4.049918 3.829036 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076887 8.932427 7.177198 33 H 5.731346 7.622688 7.225766 11.308431 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643342 10.059209 9.629357 13.923136 10.616101 43 H 6.521970 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139143 5.008472 9.884915 6.130421 45 H 2.556995 3.927563 3.540471 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403095 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604558 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707766 10.517476 9.376831 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953402 8.405625 8.137995 7.374219 6.863396 33 H 9.106148 10.073642 10.139033 9.241098 8.182293 34 H 5.102327 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246782 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414958 43 H 11.065214 12.224271 12.324733 11.274525 10.011886 44 H 7.094913 8.253656 8.566949 7.790845 6.554481 45 H 5.426258 6.526762 6.825527 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150500 4.919906 47 H 6.779513 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614248 6.433242 7.194578 7.204487 33 H 3.176298 3.711919 4.125838 4.112279 3.624218 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220985 37 H 8.340565 9.143429 10.514075 11.166312 10.527654 38 H 10.055267 10.628573 12.014136 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577457 40 H 5.892821 6.116293 7.454051 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666371 3.192233 3.926184 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044019 4.993953 0.000000 35 H 2.835622 7.123659 4.774166 3.473888 0.000000 36 H 7.861266 8.764086 8.543512 5.214778 5.207965 37 H 9.150613 8.408803 9.278407 5.630681 6.818239 38 H 11.044608 9.160876 10.911476 7.021573 8.942624 39 H 9.440485 7.427981 9.520404 5.018693 8.083992 40 H 7.126381 6.498617 7.599712 2.751420 5.630538 41 H 3.369672 5.279329 4.275073 3.172779 4.523959 42 H 3.390752 7.975450 4.879345 6.933501 6.066877 43 H 2.136528 7.992427 4.119445 6.556798 4.579391 44 H 2.813771 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803412 10.084941 7.322884 5.424660 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542894 9.235253 44 H 6.029994 7.106921 9.060897 8.305999 6.113332 45 H 4.832897 5.529019 7.345023 6.678308 4.606745 46 H 5.806810 6.876037 8.452960 6.377221 4.041443 47 H 5.372150 6.964943 8.865016 7.546037 5.158692 48 H 6.702961 8.111827 9.923884 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524813696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2614. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2797 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000050 0.000000760 0.000000428 2 9 0.000000358 0.000001128 0.000000689 3 9 -0.000000491 0.000000261 -0.000000170 4 8 -0.000000130 -0.000000094 -0.000000134 5 7 0.000000717 -0.000000265 0.000000450 6 7 0.000000708 -0.000000523 0.000000056 7 7 0.000001321 -0.000000526 0.000000372 8 7 -0.000000159 0.000000101 -0.000000142 9 7 -0.000000366 -0.000002124 -0.000001158 10 6 0.000000997 -0.000000827 0.000000149 11 6 0.000000897 -0.000000275 0.000000485 12 6 0.000000604 0.000000237 0.000000351 13 6 -0.000000011 0.000000363 0.000000176 14 6 -0.000000216 0.000000637 0.000000187 15 6 -0.000000718 0.000000883 0.000000019 16 6 -0.000000167 0.000000499 0.000000189 17 6 -0.000000077 0.000000365 0.000000136 18 6 -0.000000155 -0.000000000 -0.000000083 19 6 -0.000000558 -0.000001607 -0.000001188 20 6 -0.000000173 -0.000000467 -0.000000358 21 6 -0.000000018 -0.000000635 -0.000000210 22 6 0.000000044 -0.000001108 -0.000000550 23 6 -0.000000184 -0.000001383 -0.000000683 24 6 -0.000000463 -0.000001164 -0.000000630 25 6 -0.000000366 -0.000000743 -0.000000584 26 6 -0.000000047 0.000000515 0.000000211 27 6 -0.000000253 0.000000295 0.000000019 28 6 -0.000000360 0.000000521 0.000000048 29 6 -0.000000141 0.000000871 0.000000315 30 6 0.000000046 0.000001092 0.000000582 31 6 0.000000066 0.000000938 0.000000471 32 1 0.000001093 -0.000001205 0.000000027 33 1 0.000000951 0.000000213 0.000000561 34 1 -0.000000176 -0.000000162 -0.000000143 35 1 -0.000000039 0.000000993 0.000000432 36 1 0.000000034 0.000000353 0.000000180 37 1 0.000000157 -0.000000434 -0.000000098 38 1 0.000000040 -0.000001161 -0.000000524 39 1 -0.000000657 -0.000001342 -0.000000996 40 1 -0.000000532 -0.000000606 -0.000000587 41 1 -0.000000384 -0.000000001 -0.000000196 42 1 -0.000000212 0.000001015 0.000000354 43 1 0.000000182 0.000001410 0.000000743 44 1 0.000000686 0.000000492 0.000000621 45 1 0.000000574 0.000000067 0.000000315 46 1 -0.000000858 0.000000548 -0.000000211 47 1 -0.000000856 0.000001082 0.000000031 48 1 -0.000000757 0.000001011 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000043 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 82 DE= -3.96D-11 DEPred=-7.78D-12 R= 5.09D+00 Trust test= 5.09D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00187 0.00255 0.00307 0.00402 0.00513 Eigenvalues --- 0.00798 0.00942 0.01190 0.01425 0.01625 Eigenvalues --- 0.01799 0.01921 0.02038 0.02069 0.02084 Eigenvalues --- 0.02129 0.02140 0.02168 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02239 0.02253 0.02266 0.02300 0.02398 Eigenvalues --- 0.02485 0.02507 0.03122 0.04629 0.04649 Eigenvalues --- 0.04896 0.05113 0.05454 0.05542 0.05581 Eigenvalues --- 0.05744 0.05991 0.06605 0.06738 0.07143 Eigenvalues --- 0.07423 0.08534 0.08575 0.09856 0.12617 Eigenvalues --- 0.15015 0.15555 0.15806 0.15882 0.15957 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16117 0.16179 0.16879 0.18412 Eigenvalues --- 0.18900 0.19325 0.20750 0.22009 0.22095 Eigenvalues --- 0.22354 0.22958 0.23092 0.23386 0.23891 Eigenvalues --- 0.24023 0.24608 0.24770 0.24863 0.24968 Eigenvalues --- 0.25086 0.25147 0.25815 0.26125 0.26792 Eigenvalues --- 0.27458 0.29350 0.29437 0.29641 0.31185 Eigenvalues --- 0.32445 0.33444 0.34433 0.34484 0.34520 Eigenvalues --- 0.34587 0.34692 0.34817 0.35318 0.35342 Eigenvalues --- 0.35414 0.35451 0.35473 0.35493 0.35595 Eigenvalues --- 0.35691 0.35963 0.36007 0.36377 0.36822 Eigenvalues --- 0.39795 0.40301 0.40898 0.41780 0.42336 Eigenvalues --- 0.42883 0.44131 0.45363 0.45764 0.46563 Eigenvalues --- 0.46782 0.46815 0.47456 0.47563 0.47958 Eigenvalues --- 0.48081 0.48348 0.49187 0.50615 0.51487 Eigenvalues --- 0.52198 0.53669 0.54161 0.56092 0.59261 Eigenvalues --- 0.63401 0.67568 1.25956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.69524263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87148473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 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0.01393 D29 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00001 -0.00001 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00001 -0.00001 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00001 -0.00001 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00001 -0.00001 -1.13758 D37 0.97682 0.00000 0.00000 -0.00001 -0.00001 0.97682 D38 3.09100 -0.00000 0.00000 -0.00001 -0.00001 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07121 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 -0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D47 -1.08139 0.00000 0.00000 -0.00000 -0.00000 -1.08139 D48 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 0.00000 0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00000 0.00000 -2.10949 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04495 D54 1.00853 0.00000 0.00000 -0.00000 -0.00000 1.00853 D55 3.10335 0.00000 0.00000 -0.00000 -0.00000 3.10335 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13114 -0.00000 0.00000 -0.00000 -0.00000 -1.13114 D58 0.96368 -0.00000 0.00000 -0.00000 -0.00000 0.96368 D59 3.05349 -0.00000 0.00000 -0.00000 -0.00000 3.05349 D60 3.08752 0.00000 0.00000 -0.00000 -0.00000 3.08752 D61 -1.10084 -0.00000 0.00000 -0.00000 -0.00000 -1.10084 D62 0.98896 0.00000 0.00000 -0.00000 -0.00000 0.98896 D63 2.36278 0.00000 0.00000 0.00001 0.00001 2.36279 D64 -0.80736 0.00000 0.00000 0.00001 0.00001 -0.80735 D65 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-3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000031 0.000004 NO Predicted change in Energy=-1.625134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699718 2 9 0 -1.992311 10.817552 2.789944 3 9 0 2.392317 9.343739 -0.040620 4 8 0 1.083737 8.428032 4.481594 5 7 0 1.110685 11.215301 5.090258 6 7 0 2.126698 10.941882 5.936933 7 7 0 2.679316 12.653595 4.564459 8 7 0 -0.489482 7.380067 6.492421 9 7 0 3.766432 4.199194 11.971754 10 6 0 3.039816 11.829182 5.581831 11 6 0 1.457630 12.233492 4.281777 12 6 0 -0.109578 10.439137 5.114531 13 6 0 -0.053060 9.196333 4.183066 14 6 0 -1.352618 8.344862 4.380032 15 6 0 -1.370232 7.119807 3.456189 16 6 0 -1.475518 7.895928 5.810566 17 6 0 -2.183675 7.277715 8.054574 18 6 0 -0.864122 7.030265 7.772279 19 6 0 2.981151 4.681236 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110674 6.362349 10.063643 22 6 0 0.819954 5.786391 10.912733 23 6 0 2.016244 5.273111 10.389650 24 6 0 2.265806 5.345174 9.011985 25 6 0 1.325341 5.920543 8.171776 26 6 0 0.072412 9.645730 2.731194 27 6 0 1.188934 9.284079 1.975296 28 6 0 1.303895 9.708453 0.660222 29 6 0 0.340390 10.492292 0.044438 30 6 0 -0.778142 10.860162 0.785750 31 6 0 -0.891004 10.436041 2.100111 32 1 0 3.998009 11.886349 6.081059 33 1 0 0.798244 12.634414 3.524712 34 1 0 0.897258 7.979438 5.330464 35 1 0 -2.210778 8.980028 4.144367 36 1 0 -2.733869 7.070135 8.961169 37 1 0 -1.020764 6.775623 10.485739 38 1 0 0.630732 5.739006 11.979686 39 1 0 3.190695 4.948133 8.607404 40 1 0 1.513792 5.969404 7.105207 41 1 0 1.961268 8.671024 2.422524 42 1 0 0.463669 10.805033 -0.986296 43 1 0 -1.564410 11.471548 0.356838 44 1 0 -0.941920 11.087665 4.836913 45 1 0 -0.251067 10.115334 6.147006 46 1 0 -0.490837 6.496994 3.635827 47 1 0 -2.265882 6.520290 3.637776 48 1 0 -1.371859 7.427844 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447388 3.883070 5.609923 2.853080 0.000000 6 N 5.940218 5.185098 6.193203 3.086296 1.350518 7 N 7.633317 5.323914 5.678404 4.517535 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385842 9 N 9.349136 12.699269 13.139699 9.010129 10.180066 10 C 7.220190 5.842973 6.181314 4.074873 2.083277 11 C 6.595780 4.016534 5.282748 3.829001 1.345632 12 C 4.088691 3.015226 5.833949 2.422633 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715503 3.808436 5.597350 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346920 9.525771 4.976484 5.928284 18 C 2.543190 6.359247 8.774847 4.071426 5.348609 19 C 8.188744 11.582809 12.240490 7.975550 9.180422 20 C 3.982807 7.642871 9.471024 4.747997 6.061509 21 C 4.699171 8.734763 10.828194 6.070662 7.055311 22 C 6.073734 9.959976 11.623382 6.957543 7.966103 23 C 6.764584 10.225697 11.202767 6.762265 8.013314 24 C 6.297178 9.316238 9.897182 5.605868 7.153506 25 C 4.981852 7.996977 8.961036 4.468033 6.129951 26 C 5.268147 2.374805 3.627136 2.359971 3.017738 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844375 3.617332 2.353043 4.949958 5.155230 30 C 6.932241 2.343675 3.610296 4.800115 4.714083 31 C 5.611861 1.354363 4.068912 3.688246 3.681709 32 H 8.008385 6.917926 6.820416 4.797002 3.125481 33 H 6.775822 3.409996 5.106976 4.323284 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251777 35 H 2.846025 2.293182 6.231764 3.357417 4.113790 36 H 2.448535 7.257896 10.605624 6.040247 6.851783 37 H 4.423350 8.746791 11.359955 6.573366 7.305137 38 H 6.769945 10.822354 12.672216 7.978563 8.813874 39 H 7.122435 9.754819 9.733812 5.794073 7.481588 40 H 4.926481 7.376910 7.951151 3.621208 5.634000 41 H 6.560884 4.513687 2.589484 2.251416 3.783337 42 H 8.877831 4.504662 2.597954 5.994367 6.124659 43 H 7.374782 2.555546 4.510125 5.769686 5.443074 44 H 4.150142 2.316541 6.160255 3.362021 2.072115 45 H 3.497727 3.846415 6.772707 2.720715 2.044752 46 H 4.208341 4.651577 5.471088 2.631257 5.190632 47 H 3.463402 4.388636 6.572768 3.946068 5.962720 48 H 4.611384 3.467148 4.882056 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454154 6.447357 0.000000 9 N 9.196284 11.292774 7.632421 0.000000 10 C 1.321811 1.358183 5.751499 9.978768 0.000000 11 C 2.203508 1.322465 5.677492 11.358532 2.087324 12 C 2.435165 3.603378 3.376509 10.048973 3.474086 13 C 3.297626 4.423121 2.970254 10.011173 4.295850 14 C 4.612385 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793018 16 C 4.719085 6.438231 1.305107 8.894049 5.992582 17 C 6.040681 8.045475 2.306748 7.760500 7.356301 18 C 5.254926 7.380237 1.378678 6.862403 6.562652 19 C 8.263148 10.416503 6.486573 1.163234 9.130073 20 C 5.645784 7.885269 2.462908 5.393073 6.872464 21 C 6.558024 8.809361 3.732676 4.832399 7.739411 22 C 7.283217 9.535004 4.877867 3.510335 8.358327 23 C 7.209289 9.425712 5.089825 2.592202 8.194199 24 C 6.387366 8.565308 4.252130 3.510752 7.376138 25 C 5.554327 7.757575 2.871241 4.833405 6.675273 26 C 4.022047 4.382243 4.426712 11.344536 4.658227 27 C 4.395712 4.503181 5.181386 11.507769 4.786482 28 C 5.481062 5.080228 6.530860 12.820561 5.633219 29 C 6.173696 5.529231 7.207712 13.914084 6.303721 30 C 5.914344 5.426699 6.690327 13.789428 6.206303 31 C 4.907505 4.872139 5.365872 12.571369 5.432731 32 H 2.101094 2.151207 6.372862 9.687429 1.081956 33 H 3.232378 2.149390 6.170389 12.301041 3.147187 34 H 3.264261 5.060656 1.905896 8.162668 4.412966 35 H 5.086833 6.130627 3.322062 10.947667 6.144325 36 H 6.910972 8.933568 3.350827 7.717502 8.209987 37 H 6.925017 9.127031 4.073598 5.635910 8.128658 38 H 8.113119 10.343782 5.835927 3.493379 9.155680 39 H 6.647446 8.716711 4.891949 3.494457 7.518358 40 H 5.144517 7.245154 2.525586 5.647239 6.243912 41 H 4.187509 4.578684 4.923089 10.697835 4.595482 42 H 7.121481 6.255969 8.280706 14.914973 7.129215 43 H 6.711355 6.091841 7.452588 14.704125 6.973332 44 H 3.263084 3.954708 4.085547 10.978415 4.118128 45 H 2.526080 4.187406 2.767280 9.223270 3.753213 46 H 5.648328 6.986842 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546634 7.753330 48 H 6.086304 6.954973 4.179108 11.326752 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214763 4.789605 4.817592 3.915574 4.672448 18 C 6.681893 4.387866 4.269909 3.670713 4.346585 19 C 10.396053 8.971874 8.927515 8.919752 9.263271 20 C 7.401562 5.369092 5.282515 4.933462 5.478186 21 C 8.388078 6.412012 6.528091 6.146236 6.768949 22 C 9.270454 7.492077 7.594621 7.344524 7.885110 23 C 9.277125 7.683347 7.628589 7.543235 7.934191 24 C 8.395055 6.839668 6.597502 6.598948 6.872916 25 C 7.416395 5.641226 5.342340 5.236995 5.562473 26 C 3.319585 2.518513 1.525002 2.538037 2.997854 27 C 3.753810 3.588187 2.534659 3.622757 3.664212 28 C 4.417592 4.729977 3.809727 4.770055 4.655048 29 C 4.715405 5.090299 4.354601 5.125925 5.093126 30 C 4.371146 4.400294 3.851730 4.424434 4.633796 31 C 3.675130 3.114059 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638135 7.643813 33 H 1.081053 2.858480 3.602576 4.874221 5.926034 34 H 4.417095 2.666545 1.923657 2.469575 3.064863 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131766 5.747495 5.876880 4.951727 5.671576 37 H 8.626697 6.565171 6.820556 6.312868 7.046642 38 H 10.105439 8.352822 8.556165 8.275198 8.863434 39 H 8.648180 7.296786 6.938582 7.074613 7.214794 40 H 6.871223 5.155253 4.626771 4.613642 4.791279 41 H 4.049895 3.829038 2.726348 3.862650 3.817543 42 H 5.548067 6.138614 5.438495 6.176473 6.056382 43 H 5.011829 5.081147 4.701149 5.099716 5.346151 44 H 2.716419 1.091080 2.189687 2.810762 4.223002 45 H 3.299290 1.091271 2.177345 2.733164 4.179260 46 H 6.092716 4.227578 2.788826 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718282 1.402677 26 C 3.865284 6.247863 5.755892 10.289685 6.762627 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875525 8.224673 7.967878 12.730213 9.097206 31 C 4.534458 6.863064 6.616156 11.491183 7.769880 32 H 6.779094 7.959113 7.076870 8.932378 7.177172 33 H 5.731350 7.622710 7.225771 11.308410 8.093554 34 H 2.422300 4.171971 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741354 2.729880 4.583012 2.163436 38 H 6.866341 5.069025 4.648033 2.675585 3.408045 39 H 6.187515 5.883573 4.634031 2.675963 3.408639 40 H 3.784648 4.035373 2.687914 4.592330 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923133 10.616101 43 H 6.521971 8.787882 8.672033 13.626735 9.876213 44 H 3.379336 5.139165 5.008485 9.884916 6.130430 45 H 2.556997 3.927578 3.540480 8.132492 4.485908 46 H 2.766967 4.795889 4.187357 8.573600 5.083722 47 H 2.690367 4.482026 4.395352 9.436032 5.582103 48 H 3.436368 5.706800 5.403095 10.241345 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036100 9.076943 9.030516 7.921749 6.711690 27 C 8.697519 9.604569 9.358080 8.135701 7.051834 28 C 10.080761 10.987755 10.716411 9.471823 8.412620 29 C 10.846398 11.853072 11.707765 10.517460 9.376814 30 C 10.332237 11.439093 11.456816 10.361065 9.131148 31 C 8.978960 10.109843 10.189426 9.146387 7.884607 32 H 7.953416 8.405629 8.137952 7.374133 6.863316 33 H 9.106182 10.073666 10.139018 9.241046 8.182244 34 H 5.102341 5.998097 5.845657 4.729257 3.534878 35 H 6.804448 8.074369 8.403125 7.546236 6.171273 36 H 2.932160 4.252794 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246794 9.039212 8.661635 7.387491 6.404955 42 H 11.923441 12.919001 12.744599 11.533577 10.414942 43 H 11.065230 12.224284 12.324732 11.274511 10.011872 44 H 7.094948 8.253684 8.566952 7.790825 6.554460 45 H 5.426292 6.526790 6.825530 6.107143 4.917421 46 H 6.440456 7.428088 7.307358 6.150517 4.919922 47 H 6.779501 7.936372 8.091963 7.127357 5.814958 48 H 7.831839 8.934886 8.934872 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626035 5.614268 6.433270 7.194606 7.204511 33 H 3.176276 3.711883 4.125802 4.112253 3.624207 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340594 9.143455 10.514101 11.166340 10.527683 38 H 10.055288 10.628592 12.014155 12.850221 12.390132 39 H 8.143768 8.172659 9.454014 10.591805 10.577430 40 H 5.892787 6.116257 7.454018 8.466868 8.313123 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324177 3.653333 4.731676 5.436122 5.219456 47 H 4.007229 4.726322 5.636800 5.956638 5.402028 48 H 2.666368 3.192230 3.926180 4.231802 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117032 4.163293 0.000000 34 H 4.434857 5.044007 4.993931 0.000000 35 H 2.835624 7.123659 4.774173 3.473888 0.000000 36 H 7.861271 8.764081 8.543540 5.214780 5.207965 37 H 9.150642 8.408853 9.278476 5.630706 6.818250 38 H 11.044629 9.160905 10.911521 7.021590 8.942630 39 H 9.440459 7.427855 9.520321 5.018666 8.083984 40 H 7.126351 6.498497 7.599627 2.751376 5.630529 41 H 3.369672 5.279347 4.275033 3.172778 4.523958 42 H 3.390752 7.975482 4.879320 6.933501 6.066878 43 H 2.136528 7.992451 4.119444 6.556798 4.579393 44 H 2.813768 5.156423 2.672541 3.645168 2.555730 45 H 4.109712 4.603856 3.784606 2.558798 3.023235 46 H 4.246722 7.427924 6.272321 2.645041 3.063049 47 H 4.425812 8.602357 6.839895 3.872952 2.511968 48 H 3.061887 7.887112 5.750235 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312094 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303055 4.960268 4.307108 0.000000 40 H 4.764328 4.301391 4.959175 2.472164 0.000000 41 H 8.207376 8.803437 10.084959 7.322851 5.424621 42 H 11.096205 12.249379 13.921538 11.566289 9.484645 43 H 9.735224 11.177741 13.144249 11.542869 9.235226 44 H 6.030018 7.106980 9.060938 8.305960 6.113288 45 H 4.832913 5.529078 7.345065 6.678268 4.606693 46 H 5.806802 6.876028 8.452955 6.377244 4.041471 47 H 5.372137 6.964920 8.865001 7.546067 5.158730 48 H 6.702954 8.111822 9.923881 8.087081 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997109 4.539375 0.000000 45 H 4.566424 7.202120 6.090175 1.771737 0.000000 46 H 3.494471 6.390172 6.053967 4.766587 4.410884 47 H 4.896049 6.869608 5.980934 4.904256 4.824941 48 H 3.557450 5.127817 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527535252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000024 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1332 709. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000042 0.000000805 0.000000354 2 9 0.000000290 0.000001140 0.000000702 3 9 -0.000000538 0.000000296 -0.000000160 4 8 -0.000000143 -0.000000041 -0.000000289 5 7 0.000000744 -0.000000084 0.000000150 6 7 0.000000985 -0.000000683 0.000000344 7 7 0.000000915 -0.000000639 0.000000251 8 7 -0.000000327 0.000000108 -0.000000094 9 7 -0.000000458 -0.000002071 -0.000001241 10 6 0.000000981 -0.000000895 0.000000167 11 6 0.000001046 0.000000043 0.000000513 12 6 0.000000493 0.000000026 0.000000345 13 6 0.000000092 0.000000427 0.000000142 14 6 -0.000000209 0.000000643 0.000000247 15 6 -0.000000677 0.000000815 0.000000025 16 6 -0.000000030 0.000000472 0.000000093 17 6 0.000000013 0.000000369 0.000000097 18 6 -0.000000100 -0.000000089 0.000000071 19 6 -0.000000150 -0.000001868 -0.000000819 20 6 -0.000000182 -0.000000448 -0.000000263 21 6 -0.000000023 -0.000000594 -0.000000402 22 6 -0.000000074 -0.000001005 -0.000000540 23 6 -0.000000409 -0.000001262 -0.000000775 24 6 -0.000000518 -0.000001148 -0.000000921 25 6 -0.000000415 -0.000000754 -0.000000535 26 6 -0.000000018 0.000000512 0.000000246 27 6 -0.000000231 0.000000317 -0.000000030 28 6 -0.000000324 0.000000462 0.000000124 29 6 -0.000000148 0.000000899 0.000000303 30 6 0.000000077 0.000001099 0.000000488 31 6 0.000000092 0.000000938 0.000000502 32 1 0.000001099 -0.000001205 0.000000030 33 1 0.000000991 0.000000151 0.000000650 34 1 -0.000000236 -0.000000188 -0.000000024 35 1 -0.000000053 0.000001010 0.000000421 36 1 0.000000089 0.000000340 0.000000215 37 1 0.000000183 -0.000000381 -0.000000095 38 1 0.000000089 -0.000001146 -0.000000473 39 1 -0.000000631 -0.000001411 -0.000000972 40 1 -0.000000564 -0.000000646 -0.000000591 41 1 -0.000000383 0.000000016 -0.000000209 42 1 -0.000000210 0.000001008 0.000000365 43 1 0.000000167 0.000001408 0.000000753 44 1 0.000000685 0.000000503 0.000000547 45 1 0.000000576 0.000000086 0.000000405 46 1 -0.000000882 0.000000560 -0.000000224 47 1 -0.000000874 0.000001077 0.000000036 48 1 -0.000000760 0.000001027 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000049 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= 2.36D-11 DEPred=-1.63D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00183 0.00266 0.00303 0.00402 0.00488 Eigenvalues --- 0.00803 0.00947 0.01205 0.01421 0.01626 Eigenvalues --- 0.01798 0.01922 0.02039 0.02069 0.02085 Eigenvalues --- 0.02128 0.02141 0.02167 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02240 0.02253 0.02266 0.02300 0.02400 Eigenvalues --- 0.02485 0.02508 0.03126 0.04627 0.04655 Eigenvalues --- 0.04925 0.05118 0.05450 0.05541 0.05583 Eigenvalues --- 0.05726 0.06016 0.06640 0.06737 0.07141 Eigenvalues --- 0.07423 0.08537 0.08572 0.09873 0.12614 Eigenvalues --- 0.15020 0.15566 0.15814 0.15883 0.15958 Eigenvalues --- 0.15998 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16020 0.16118 0.16176 0.16873 0.18476 Eigenvalues --- 0.18921 0.19321 0.20799 0.22016 0.22159 Eigenvalues --- 0.22408 0.22962 0.23117 0.23377 0.23891 Eigenvalues --- 0.24023 0.24607 0.24775 0.24864 0.24967 Eigenvalues --- 0.25088 0.25142 0.25812 0.26139 0.26770 Eigenvalues --- 0.27463 0.29342 0.29437 0.29642 0.31182 Eigenvalues --- 0.32464 0.33433 0.34445 0.34492 0.34523 Eigenvalues --- 0.34602 0.34693 0.34818 0.35323 0.35350 Eigenvalues --- 0.35415 0.35449 0.35474 0.35493 0.35604 Eigenvalues --- 0.35692 0.35963 0.36004 0.36386 0.36822 Eigenvalues --- 0.39810 0.40305 0.40966 0.41785 0.42337 Eigenvalues --- 0.42894 0.44160 0.45366 0.45762 0.46559 Eigenvalues --- 0.46802 0.46816 0.47454 0.47554 0.47957 Eigenvalues --- 0.48084 0.48342 0.49195 0.50647 0.51532 Eigenvalues --- 0.52256 0.53686 0.54164 0.56083 0.59267 Eigenvalues --- 0.63390 0.67603 1.25995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.37952369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83387934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11671 0.00000 0.00000 0.00001 0.00001 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 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0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000032 0.000004 NO Predicted change in Energy=-1.819557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392332 9.343756 -0.040613 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126702 10.941887 5.936915 7 7 0 2.679279 12.653631 4.564463 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199170 11.971753 10 6 0 3.039803 11.829206 5.581816 11 6 0 1.457595 12.233518 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053055 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370218 7.119797 3.456186 16 6 0 -1.475513 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110650 6.362397 10.063649 22 6 0 0.819975 5.786434 10.912739 23 6 0 2.016238 5.273099 10.389650 24 6 0 2.265777 5.345111 9.011978 25 6 0 1.325316 5.920486 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886377 6.081032 33 1 0 0.798193 12.634445 3.524741 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070150 8.961173 37 1 0 -1.020719 6.775716 10.485748 38 1 0 0.630771 5.739088 11.979697 39 1 0 3.190646 4.948027 8.607392 40 1 0 1.513748 5.969310 7.105195 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564406 11.471544 0.356838 44 1 0 -0.941930 11.087652 4.836918 45 1 0 -0.251064 10.115325 6.147009 46 1 0 -0.490822 6.496987 3.635828 47 1 0 -2.265867 6.520278 3.637770 48 1 0 -1.371841 7.427833 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447374 3.883063 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193175 3.086292 1.350519 7 N 7.633302 5.323899 5.678410 4.517556 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385851 9 N 9.349134 12.699271 13.139704 9.010133 10.180086 10 C 7.220185 5.842961 6.181293 4.074881 2.083277 11 C 6.595759 4.016521 5.282767 3.829023 1.345632 12 C 4.088675 3.015228 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188743 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055281 22 C 6.073735 9.959962 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202771 6.762267 8.013330 24 C 6.297176 9.316252 9.897200 5.605887 7.153556 25 C 4.981850 7.996991 8.961055 4.468055 6.130001 26 C 5.268143 2.374805 3.627136 2.359971 3.017733 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008385 6.917914 6.820384 4.797006 3.125481 33 H 6.775792 3.409982 5.107020 4.323312 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851771 37 H 4.423352 8.746759 11.359931 6.573337 7.305076 38 H 6.769947 10.822332 12.672197 7.978542 8.813834 39 H 7.122432 9.754844 9.733845 5.794106 7.481666 40 H 4.926475 7.376938 7.951186 3.621255 5.634086 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124651 43 H 7.374775 2.555546 4.510125 5.769686 5.443065 44 H 4.150116 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772704 2.720712 2.044753 46 H 4.208349 4.651580 5.471096 2.631255 5.190636 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447374 0.000000 9 N 9.196314 11.292818 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978813 0.000000 11 C 2.203509 1.322465 5.677504 11.358563 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423128 2.970255 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364844 6.793020 16 C 4.719091 6.438235 1.305107 8.894049 5.992590 17 C 6.040684 8.045466 2.306748 7.760498 7.356302 18 C 5.254936 7.380244 1.378678 6.862403 6.562664 19 C 8.263177 10.416543 6.486573 1.163234 9.130115 20 C 5.645800 7.885286 2.462908 5.393072 6.872485 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877863 3.510335 8.358318 23 C 7.209314 9.425746 5.089825 2.592202 8.194235 24 C 6.387430 8.565386 4.252133 3.510752 7.376219 25 C 5.554391 7.757649 2.871246 4.833405 6.675350 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395690 4.503188 5.181388 11.507773 4.786468 28 C 5.481037 5.080229 6.530861 12.820566 5.633199 29 C 6.173673 5.529223 7.207713 13.914088 6.303699 30 C 5.914326 5.426686 6.690327 13.789432 6.206283 31 C 4.907491 4.872130 5.365872 12.571372 5.432716 32 H 2.101094 2.151207 6.372884 9.687485 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264267 5.060678 1.905897 8.162670 4.412981 35 H 5.086835 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933555 3.350827 7.717497 8.209985 37 H 6.924964 9.126965 4.073590 5.635911 8.128601 38 H 8.113085 10.343742 5.835922 3.493380 9.155646 39 H 6.647540 8.716829 4.891954 3.494457 7.518476 40 H 5.144620 7.245270 2.525594 5.647240 6.244030 41 H 4.187487 4.578700 4.923092 10.697840 4.595472 42 H 7.121457 6.255960 8.280707 14.914977 7.129190 43 H 6.711339 6.091823 7.452587 14.704128 6.973311 44 H 3.263087 3.954703 4.085541 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986857 2.989969 9.638035 6.684665 47 H 6.643144 7.932922 3.470416 10.546625 7.753333 48 H 6.086296 6.954978 4.179104 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214748 4.789590 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396081 8.971877 8.927517 8.919751 9.263264 20 C 7.401571 5.369088 5.282514 4.933461 5.478184 21 C 8.388047 6.411981 6.528073 6.146230 6.768953 22 C 9.270433 7.492052 7.594608 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934185 24 C 8.395116 6.839695 6.597519 6.598951 6.872903 25 C 7.416455 5.641255 5.342359 5.236998 5.562460 26 C 3.319594 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125926 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081053 2.858479 3.602591 4.874225 5.926048 34 H 4.417117 2.666546 1.923658 2.469574 3.064858 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626629 6.565114 6.820524 6.312857 7.046650 38 H 10.105396 8.352783 8.556143 8.275192 8.863439 39 H 8.648275 7.296833 6.938611 7.074619 7.214776 40 H 6.871322 5.155310 4.626809 4.613650 4.791257 41 H 4.049919 3.829037 2.726348 3.862652 3.817547 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179261 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779104 7.959121 7.076888 8.932431 7.177201 33 H 5.731346 7.622687 7.225766 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379325 5.139142 5.008471 9.884915 6.130420 45 H 2.556995 3.927563 3.540471 8.132491 4.485901 46 H 2.766967 4.795895 4.187356 8.573591 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706806 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030518 7.921765 6.711708 27 C 8.697505 9.604558 9.358083 8.135720 7.051853 28 C 10.080747 10.987743 10.716414 9.471841 8.412638 29 C 10.846383 11.853060 11.707767 10.517477 9.376831 30 C 10.332221 11.439080 11.456817 10.361080 9.131164 31 C 8.978943 10.109830 10.189426 9.146402 7.884623 32 H 7.953402 8.405626 8.137999 7.374225 6.863402 33 H 9.106146 10.073641 10.139035 9.241101 8.182296 34 H 5.102327 5.998085 5.845658 4.729274 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252798 5.275735 5.289114 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039201 8.661639 7.387511 6.404976 42 H 11.923427 12.918990 12.744601 11.533594 10.414958 43 H 11.065214 12.224271 12.324733 11.274525 10.011887 44 H 7.094912 8.253655 8.566949 7.790846 6.554482 45 H 5.426256 6.526761 6.825527 6.107166 4.917449 46 H 6.440460 7.428089 7.307349 6.150499 4.919905 47 H 6.779514 7.936380 8.091956 7.127337 5.814937 48 H 7.831840 8.934885 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433241 7.194577 7.204486 33 H 3.176299 3.711921 4.125840 4.112280 3.624219 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340564 9.143427 10.514074 11.166311 10.527653 38 H 10.055267 10.628572 12.014136 12.850200 12.390110 39 H 8.143798 8.172691 9.454045 10.591835 10.577458 40 H 5.892823 6.116295 7.454053 8.466900 8.313154 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938694 4.996663 4.060854 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324182 3.653340 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666371 3.192233 3.926184 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469432 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993954 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861266 8.764087 8.543511 5.214778 5.207965 37 H 9.150611 8.408801 9.278403 5.630680 6.818239 38 H 11.044607 9.160876 10.911474 7.021573 8.942623 39 H 9.440487 7.427988 9.520409 5.018694 8.083992 40 H 7.126382 6.498623 7.599717 2.751422 5.630538 41 H 3.369672 5.279329 4.275075 3.172779 4.523959 42 H 3.390752 7.975448 4.879346 6.933501 6.066877 43 H 2.136528 7.992426 4.119444 6.556798 4.579391 44 H 2.813771 5.156423 2.672528 3.645166 2.555725 45 H 4.109715 4.603861 3.784600 2.558796 3.023242 46 H 4.246727 7.427926 6.272343 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803411 10.084941 7.322885 5.424662 42 H 11.096203 12.249351 13.921518 11.566319 9.484676 43 H 9.735218 11.177711 13.144227 11.542895 9.235255 44 H 6.029993 7.106918 9.060895 8.306001 6.113334 45 H 4.832897 5.529016 7.345021 6.678310 4.606748 46 H 5.806810 6.876037 8.452960 6.377220 4.041441 47 H 5.372150 6.964944 8.865017 7.546036 5.158691 48 H 6.702961 8.111827 9.923884 8.087065 5.702578 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539379 0.000000 45 H 4.566420 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390180 6.053972 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904250 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524417949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000025 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2423 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3510 3363. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000075 0.000000751 0.000000461 2 9 0.000000370 0.000001120 0.000000684 3 9 -0.000000479 0.000000257 -0.000000175 4 8 -0.000000097 -0.000000109 -0.000000150 5 7 0.000000660 -0.000000268 0.000000446 6 7 0.000000746 -0.000000560 0.000000118 7 7 0.000001338 -0.000000593 0.000000440 8 7 -0.000000108 0.000000089 -0.000000159 9 7 -0.000000400 -0.000002105 -0.000001189 10 6 0.000000995 -0.000000738 0.000000056 11 6 0.000000918 -0.000000234 0.000000453 12 6 0.000000599 0.000000233 0.000000327 13 6 -0.000000030 0.000000360 0.000000179 14 6 -0.000000219 0.000000602 0.000000186 15 6 -0.000000735 0.000000905 0.000000023 16 6 -0.000000221 0.000000520 0.000000183 17 6 -0.000000087 0.000000387 0.000000100 18 6 -0.000000162 -0.000000019 -0.000000016 19 6 -0.000000396 -0.000001698 -0.000001043 20 6 -0.000000167 -0.000000463 -0.000000380 21 6 -0.000000031 -0.000000621 -0.000000258 22 6 -0.000000049 -0.000001067 -0.000000515 23 6 -0.000000243 -0.000001353 -0.000000738 24 6 -0.000000448 -0.000001156 -0.000000728 25 6 -0.000000413 -0.000000715 -0.000000588 26 6 -0.000000047 0.000000520 0.000000204 27 6 -0.000000237 0.000000287 0.000000015 28 6 -0.000000386 0.000000541 0.000000044 29 6 -0.000000128 0.000000863 0.000000319 30 6 0.000000052 0.000001086 0.000000594 31 6 0.000000040 0.000000954 0.000000461 32 1 0.000001082 -0.000001220 0.000000033 33 1 0.000000938 0.000000219 0.000000564 34 1 -0.000000185 -0.000000164 -0.000000126 35 1 -0.000000032 0.000001000 0.000000433 36 1 0.000000030 0.000000355 0.000000173 37 1 0.000000175 -0.000000438 -0.000000088 38 1 0.000000055 -0.000001160 -0.000000500 39 1 -0.000000641 -0.000001366 -0.000000992 40 1 -0.000000524 -0.000000624 -0.000000576 41 1 -0.000000389 -0.000000001 -0.000000188 42 1 -0.000000214 0.000001016 0.000000355 43 1 0.000000180 0.000001409 0.000000742 44 1 0.000000692 0.000000492 0.000000631 45 1 0.000000576 0.000000068 0.000000321 46 1 -0.000000847 0.000000546 -0.000000208 47 1 -0.000000848 0.000001082 0.000000027 48 1 -0.000000756 0.000001008 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000033 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= -1.59D-11 DEPred=-1.82D-11 R= 8.75D-01 Trust test= 8.75D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00187 0.00258 0.00306 0.00402 0.00504 Eigenvalues --- 0.00799 0.00944 0.01196 0.01425 0.01625 Eigenvalues --- 0.01799 0.01922 0.02039 0.02069 0.02085 Eigenvalues --- 0.02128 0.02141 0.02167 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02240 0.02253 0.02266 0.02300 0.02398 Eigenvalues --- 0.02485 0.02507 0.03124 0.04629 0.04651 Eigenvalues --- 0.04905 0.05113 0.05455 0.05541 0.05582 Eigenvalues --- 0.05735 0.06001 0.06617 0.06737 0.07144 Eigenvalues --- 0.07423 0.08534 0.08575 0.09864 0.12614 Eigenvalues --- 0.15003 0.15560 0.15806 0.15883 0.15957 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16117 0.16180 0.16881 0.18440 Eigenvalues --- 0.18904 0.19329 0.20743 0.22012 0.22113 Eigenvalues --- 0.22374 0.22961 0.23092 0.23383 0.23893 Eigenvalues --- 0.24021 0.24609 0.24772 0.24862 0.24969 Eigenvalues --- 0.25086 0.25146 0.25815 0.26138 0.26775 Eigenvalues --- 0.27458 0.29360 0.29437 0.29642 0.31187 Eigenvalues --- 0.32453 0.33442 0.34436 0.34485 0.34521 Eigenvalues --- 0.34592 0.34692 0.34817 0.35320 0.35345 Eigenvalues --- 0.35414 0.35449 0.35474 0.35493 0.35599 Eigenvalues --- 0.35691 0.35963 0.36015 0.36382 0.36827 Eigenvalues --- 0.39802 0.40302 0.40927 0.41781 0.42335 Eigenvalues --- 0.42881 0.44146 0.45364 0.45740 0.46560 Eigenvalues --- 0.46782 0.46816 0.47448 0.47566 0.47958 Eigenvalues --- 0.48078 0.48366 0.49168 0.50624 0.51482 Eigenvalues --- 0.52214 0.53675 0.54158 0.56094 0.59253 Eigenvalues --- 0.63416 0.67574 1.25971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.06997693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87330396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 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D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.092167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392322 9.343745 -0.040618 4 8 0 1.083738 8.428031 4.481594 5 7 0 1.110681 11.215302 5.090258 6 7 0 2.126699 10.941882 5.936929 7 7 0 2.679307 12.653603 4.564461 8 7 0 -0.489482 7.380064 6.492420 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039813 11.829187 5.581828 11 6 0 1.457620 12.233498 4.281782 12 6 0 -0.109579 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352617 8.344860 4.380031 15 6 0 -1.370229 7.119804 3.456188 16 6 0 -1.475517 7.895926 5.810565 17 6 0 -2.183674 7.277717 8.054574 18 6 0 -0.864121 7.030265 7.772278 19 6 0 2.981149 4.681233 11.261765 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110666 6.362364 10.063644 22 6 0 0.819961 5.786405 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265798 5.345156 9.011983 25 6 0 1.325333 5.920526 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303899 9.708456 0.660224 29 6 0 0.340393 10.492295 0.044440 30 6 0 -0.778141 10.860162 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886355 6.081053 33 1 0 0.798230 12.634422 3.524720 34 1 0 0.897259 7.979436 5.330463 35 1 0 -2.210777 8.980025 4.144365 36 1 0 -2.733867 7.070139 8.961170 37 1 0 -1.020751 6.775651 10.485742 38 1 0 0.630744 5.739032 11.979689 39 1 0 3.190681 4.948103 8.607400 40 1 0 1.513778 5.969376 7.105203 41 1 0 1.961272 8.671027 2.422526 42 1 0 0.463673 10.805037 -0.986294 43 1 0 -1.564409 11.471547 0.356838 44 1 0 -0.941923 11.087661 4.836914 45 1 0 -0.251067 10.115331 6.147007 46 1 0 -0.490833 6.496992 3.635826 47 1 0 -2.265878 6.520286 3.637773 48 1 0 -1.371854 7.427841 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447384 3.883069 5.609921 2.853082 0.000000 6 N 5.940217 5.185096 6.193195 3.086295 1.350519 7 N 7.633313 5.323911 5.678404 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349135 12.699269 13.139699 9.010129 10.180069 10 C 7.220189 5.842971 6.181307 4.074875 2.083277 11 C 6.595774 4.016531 5.282752 3.829007 1.345632 12 C 4.088686 3.015227 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715506 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928281 18 C 2.543190 6.359245 8.774848 4.071426 5.348608 19 C 8.188744 11.582809 12.240490 7.975550 9.180425 20 C 3.982807 7.642869 9.471024 4.747996 6.061510 21 C 4.699171 8.734758 10.828190 6.070656 7.055300 22 C 6.073735 9.959971 11.623378 6.957538 7.966095 23 C 6.764584 10.225696 11.202767 6.762265 8.013317 24 C 6.297178 9.316242 9.897186 5.605873 7.153518 25 C 4.981851 7.996981 8.961041 4.468039 6.129964 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800116 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008385 6.917923 6.820406 4.797003 3.125481 33 H 6.775814 3.409993 5.106987 4.323291 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257894 10.605624 6.040246 6.851779 37 H 4.423350 8.746781 11.359948 6.573357 7.305117 38 H 6.769946 10.822347 12.672209 7.978556 8.813860 39 H 7.122434 9.754826 9.733821 5.794082 7.481609 40 H 4.926479 7.376918 7.951161 3.621222 5.634024 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150135 2.316542 6.160255 3.362021 2.072115 45 H 3.497723 3.846416 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463406 4.388635 6.572770 3.946068 5.962720 48 H 4.611386 3.467148 4.882057 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454158 6.447361 0.000000 9 N 9.196289 11.292782 7.632421 0.000000 10 C 1.321811 1.358183 5.751504 9.978777 0.000000 11 C 2.203509 1.322465 5.677495 11.358538 2.087324 12 C 2.435165 3.603378 3.376509 10.048972 3.474087 13 C 3.297625 4.423123 2.970254 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733960 15 C 5.743767 6.946217 3.172090 10.364850 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040681 8.045472 2.306748 7.760500 7.356301 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263153 10.416510 6.486573 1.163234 9.130081 20 C 5.645786 7.885272 2.462908 5.393073 6.872468 21 C 6.558016 8.809351 3.732675 4.832399 7.739403 22 C 7.283210 9.534996 4.877866 3.510335 8.358321 23 C 7.209293 9.425719 5.089825 2.592202 8.194206 24 C 6.387382 8.565328 4.252131 3.510752 7.376159 25 C 5.554344 7.757595 2.871243 4.833405 6.675293 26 C 4.022043 4.382243 4.426712 11.344536 4.658224 27 C 4.395706 4.503182 5.181387 11.507769 4.786478 28 C 5.481055 5.080227 6.530860 12.820561 5.633213 29 C 6.173690 5.529228 7.207712 13.914084 6.303714 30 C 5.914339 5.426696 6.690327 13.789428 6.206298 31 C 4.907502 4.872137 5.365872 12.571369 5.432727 32 H 2.101094 2.151207 6.372867 9.687440 1.081956 33 H 3.232378 2.149390 6.170391 12.301046 3.147187 34 H 3.264262 5.060661 1.905896 8.162668 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209986 37 H 6.924999 9.127010 4.073596 5.635910 8.128639 38 H 8.113105 10.343767 5.835925 3.493380 9.155666 39 H 6.647471 8.716743 4.891950 3.494457 7.518389 40 H 5.144546 7.245186 2.525588 5.647239 6.243944 41 H 4.187503 4.578687 4.923090 10.697835 4.595478 42 H 7.121474 6.255966 8.280706 14.914973 7.129208 43 H 6.711351 6.091836 7.452588 14.704125 6.973326 44 H 3.263085 3.954707 4.085545 10.978413 4.118128 45 H 2.526082 4.187406 2.767280 9.223269 3.753215 46 H 5.648327 6.986846 2.989974 9.638043 6.684661 47 H 6.643144 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179108 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672450 18 C 6.681893 4.387863 4.269908 3.670713 4.346585 19 C 10.396058 8.971873 8.927515 8.919752 9.263270 20 C 7.401563 5.369090 5.282515 4.933461 5.478186 21 C 8.388067 6.412002 6.528085 6.146234 6.768951 22 C 9.270445 7.492068 7.594617 7.344522 7.885111 23 C 9.277129 7.683346 7.628589 7.543235 7.934190 24 C 8.395070 6.839675 6.597506 6.598949 6.872913 25 C 7.416411 5.641234 5.342345 5.236996 5.562470 26 C 3.319587 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664213 28 C 4.417595 4.729976 3.809727 4.770056 4.655050 29 C 4.715406 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643813 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131760 5.747490 5.876879 4.951727 5.671579 37 H 8.626676 6.565153 6.820546 6.312865 7.046645 38 H 10.105424 8.352809 8.556158 8.275196 8.863436 39 H 8.648206 7.296799 6.938590 7.074615 7.214789 40 H 6.871251 5.155270 4.626781 4.613644 4.791273 41 H 4.049901 3.829037 2.726348 3.862650 3.817544 42 H 5.548067 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081147 4.701149 5.099716 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171188 1.092970 48 H 5.883201 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722638 3.028464 2.502827 3.717663 1.403255 22 C 5.979250 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206758 4.270214 1.428967 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235855 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224672 7.967878 12.730213 9.097205 31 C 4.534457 6.863062 6.616155 11.491183 7.769879 32 H 6.779096 7.959114 7.076874 8.932389 7.177178 33 H 5.731349 7.622704 7.225769 11.308414 8.093554 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896695 42 H 7.643342 10.059210 9.629358 13.923133 10.616100 43 H 6.521971 8.787880 8.672033 13.626735 9.876212 44 H 3.379333 5.139159 5.008481 9.884915 6.130427 45 H 2.556996 3.927573 3.540477 8.132491 4.485905 46 H 2.766967 4.795891 4.187357 8.573599 5.083721 47 H 2.690368 4.482029 4.395354 9.436031 5.582103 48 H 3.436368 5.706802 5.403095 10.241343 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030516 7.921753 6.711695 27 C 8.697515 9.604565 9.358080 8.135706 7.051839 28 C 10.080756 10.987751 10.716411 9.471828 8.412625 29 C 10.846393 11.853068 11.707764 10.517464 9.376819 30 C 10.332232 11.439088 11.456815 10.361069 9.131152 31 C 8.978954 10.109839 10.189425 9.146390 7.884611 32 H 7.953409 8.405624 8.137961 7.374156 6.863338 33 H 9.106170 10.073657 10.139021 9.241060 8.182257 34 H 5.102336 5.998092 5.845656 4.729262 3.534884 35 H 6.804446 8.074368 8.403125 7.546238 6.171275 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661636 7.387496 6.404961 42 H 11.923437 12.918997 12.744599 11.533581 10.414946 43 H 11.065225 12.224280 12.324732 11.274515 10.011876 44 H 7.094937 8.253675 8.566950 7.790830 6.554466 45 H 5.426281 6.526780 6.825528 6.107149 4.917429 46 H 6.440458 7.428089 7.307356 6.150512 4.919918 47 H 6.779506 7.936375 8.091962 7.127352 5.814952 48 H 7.831839 8.934886 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194598 7.204504 33 H 3.176283 3.711892 4.125811 4.112260 3.624210 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600519 10.033459 9.220988 37 H 8.340585 9.143446 10.514093 11.166331 10.527674 38 H 10.055281 10.628585 12.014149 12.850214 12.390125 39 H 8.143776 8.172667 9.454022 10.591813 10.577438 40 H 5.892798 6.116268 7.454028 8.466877 8.313132 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192231 3.926181 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044010 4.993937 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543532 5.214779 5.207965 37 H 9.150633 8.408835 9.278454 5.630697 6.818247 38 H 11.044621 9.160892 10.911505 7.021584 8.942628 39 H 9.440467 7.427890 9.520345 5.018673 8.083986 40 H 7.126360 6.498532 7.599652 2.751389 5.630532 41 H 3.369672 5.279341 4.275044 3.172778 4.523959 42 H 3.390752 7.975472 4.879327 6.933501 6.066878 43 H 2.136528 7.992444 4.119444 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427924 6.272327 2.645040 3.063049 47 H 4.425812 8.602358 6.839897 3.872952 2.511968 48 H 3.061887 7.887110 5.750239 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312101 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803429 10.084953 7.322860 5.424632 42 H 11.096204 12.249370 13.921531 11.566297 9.484654 43 H 9.735222 11.177732 13.144242 11.542876 9.235234 44 H 6.030011 7.106961 9.060924 8.305971 6.113301 45 H 4.832908 5.529059 7.345051 6.678279 4.606709 46 H 5.806805 6.876031 8.452958 6.377237 4.041463 47 H 5.372141 6.964928 8.865007 7.546058 5.158719 48 H 6.702956 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997110 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390174 6.053968 4.766586 4.410884 47 H 4.896050 6.869609 5.980934 4.904254 4.824942 48 H 3.557451 5.127818 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527318786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000016 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3256 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1618 1399. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000049 0.000000818 0.000000341 2 9 0.000000303 0.000001141 0.000000699 3 9 -0.000000533 0.000000288 -0.000000157 4 8 -0.000000189 -0.000000037 -0.000000191 5 7 0.000000875 -0.000000057 0.000000228 6 7 0.000000843 -0.000000671 0.000000215 7 7 0.000000948 -0.000000531 0.000000198 8 7 -0.000000292 0.000000080 -0.000000019 9 7 -0.000000413 -0.000002099 -0.000001199 10 6 0.000000990 -0.000000969 0.000000260 11 6 0.000000926 -0.000000089 0.000000483 12 6 0.000000536 0.000000118 0.000000368 13 6 0.000000085 0.000000382 0.000000151 14 6 -0.000000201 0.000000668 0.000000219 15 6 -0.000000688 0.000000816 0.000000011 16 6 -0.000000077 0.000000473 0.000000136 17 6 0.000000050 0.000000342 0.000000124 18 6 -0.000000087 -0.000000049 -0.000000051 19 6 -0.000000276 -0.000001792 -0.000000932 20 6 -0.000000194 -0.000000444 -0.000000294 21 6 0.000000009 -0.000000612 -0.000000346 22 6 -0.000000060 -0.000001016 -0.000000527 23 6 -0.000000367 -0.000001277 -0.000000785 24 6 -0.000000503 -0.000001159 -0.000000856 25 6 -0.000000404 -0.000000763 -0.000000527 26 6 -0.000000020 0.000000515 0.000000232 27 6 -0.000000257 0.000000319 -0.000000000 28 6 -0.000000302 0.000000465 0.000000093 29 6 -0.000000162 0.000000896 0.000000305 30 6 0.000000054 0.000001105 0.000000516 31 6 0.000000116 0.000000921 0.000000497 32 1 0.000001142 -0.000001197 0.000000049 33 1 0.000001015 0.000000155 0.000000656 34 1 -0.000000207 -0.000000162 -0.000000111 35 1 -0.000000054 0.000000996 0.000000427 36 1 0.000000061 0.000000345 0.000000215 37 1 0.000000171 -0.000000391 -0.000000094 38 1 0.000000082 -0.000001151 -0.000000493 39 1 -0.000000643 -0.000001393 -0.000000973 40 1 -0.000000554 -0.000000638 -0.000000584 41 1 -0.000000385 0.000000014 -0.000000210 42 1 -0.000000210 0.000001012 0.000000356 43 1 0.000000173 0.000001408 0.000000749 44 1 0.000000687 0.000000486 0.000000573 45 1 0.000000573 0.000000078 0.000000365 46 1 -0.000000880 0.000000556 -0.000000221 47 1 -0.000000870 0.000001078 0.000000037 48 1 -0.000000760 0.000001020 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000032 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 DE= 3.18D-12 DEPred=-9.09D-12 R=-3.50D-01 Trust test=-3.50D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00265 0.00304 0.00402 0.00488 Eigenvalues --- 0.00802 0.00947 0.01205 0.01422 0.01626 Eigenvalues --- 0.01798 0.01922 0.02039 0.02069 0.02085 Eigenvalues --- 0.02128 0.02141 0.02168 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02240 0.02253 0.02266 0.02300 0.02400 Eigenvalues --- 0.02485 0.02507 0.03127 0.04628 0.04655 Eigenvalues --- 0.04923 0.05117 0.05450 0.05541 0.05583 Eigenvalues --- 0.05727 0.06018 0.06639 0.06736 0.07142 Eigenvalues --- 0.07424 0.08537 0.08573 0.09874 0.12615 Eigenvalues --- 0.15018 0.15566 0.15814 0.15886 0.15958 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16119 0.16178 0.16874 0.18483 Eigenvalues --- 0.18925 0.19324 0.20778 0.22016 0.22154 Eigenvalues --- 0.22408 0.22962 0.23119 0.23377 0.23890 Eigenvalues --- 0.24021 0.24605 0.24774 0.24864 0.24969 Eigenvalues --- 0.25087 0.25142 0.25813 0.26145 0.26767 Eigenvalues --- 0.27463 0.29352 0.29437 0.29642 0.31184 Eigenvalues --- 0.32460 0.33437 0.34445 0.34492 0.34522 Eigenvalues --- 0.34603 0.34692 0.34818 0.35323 0.35352 Eigenvalues --- 0.35415 0.35449 0.35474 0.35492 0.35607 Eigenvalues --- 0.35692 0.35963 0.36003 0.36382 0.36833 Eigenvalues --- 0.39808 0.40314 0.40962 0.41786 0.42336 Eigenvalues --- 0.42891 0.44162 0.45366 0.45764 0.46555 Eigenvalues --- 0.46805 0.46816 0.47456 0.47560 0.47955 Eigenvalues --- 0.48081 0.48350 0.49191 0.50640 0.51518 Eigenvalues --- 0.52243 0.53682 0.54159 0.56085 0.59273 Eigenvalues --- 0.63413 0.67599 1.25994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.81433499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84277079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.726340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699718 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343755 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936916 7 7 0 2.679281 12.653629 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199172 11.971753 10 6 0 3.039804 11.829204 5.581817 11 6 0 1.457597 12.233516 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981142 4.681219 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016238 5.273100 10.389649 24 6 0 2.265779 5.345115 9.011978 25 6 0 1.325317 5.920489 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886374 6.081034 33 1 0 0.798196 12.634443 3.524739 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733861 7.070150 8.961173 37 1 0 -1.020721 6.775711 10.485748 38 1 0 0.630770 5.739084 11.979697 39 1 0 3.190649 4.948033 8.607393 40 1 0 1.513750 5.969315 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463679 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087653 4.836918 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496987 3.635828 47 1 0 -2.265868 6.520278 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447375 3.883064 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193177 3.086292 1.350519 7 N 7.633302 5.323900 5.678409 4.517554 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139703 9.010132 10.180085 10 C 7.220185 5.842962 6.181294 4.074880 2.083277 11 C 6.595760 4.016523 5.282766 3.829022 1.345632 12 C 4.088675 3.015228 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188743 11.582811 12.240494 7.975553 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055282 22 C 6.073735 9.959963 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202770 6.762267 8.013328 24 C 6.297176 9.316251 9.897199 5.605886 7.153552 25 C 4.981850 7.996990 8.961054 4.468054 6.129998 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820385 4.797006 3.125481 33 H 6.775794 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257888 10.605625 6.040244 6.851771 37 H 4.423352 8.746760 11.359932 6.573338 7.305079 38 H 6.769947 10.822333 12.672198 7.978543 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481661 40 H 4.926476 7.376937 7.951184 3.621252 5.634082 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150117 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447372 0.000000 9 N 9.196311 11.292814 7.632421 0.000000 10 C 1.321811 1.358183 5.751516 9.978810 0.000000 11 C 2.203509 1.322465 5.677503 11.358560 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364844 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040683 8.045466 2.306748 7.760499 7.356301 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263174 10.416540 6.486573 1.163234 9.130112 20 C 5.645798 7.885284 2.462908 5.393072 6.872483 21 C 6.558004 8.809335 3.732672 4.832399 7.739392 22 C 7.283204 9.534989 4.877864 3.510335 8.358317 23 C 7.209312 9.425743 5.089825 2.592202 8.194232 24 C 6.387425 8.565381 4.252133 3.510752 7.376214 25 C 5.554387 7.757644 2.871245 4.833405 6.675344 26 C 4.022032 4.382244 4.426713 11.344538 4.658217 27 C 4.395691 4.503187 5.181388 11.507772 4.786469 28 C 5.481038 5.080229 6.530861 12.820565 5.633200 29 C 6.173675 5.529224 7.207713 13.914087 6.303700 30 C 5.914327 5.426687 6.690327 13.789431 6.206285 31 C 4.907492 4.872130 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372882 9.687481 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264266 5.060676 1.905897 8.162670 4.412980 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910972 8.933555 3.350827 7.717498 8.209985 37 H 6.924966 9.126968 4.073590 5.635911 8.128603 38 H 8.113086 10.343743 5.835922 3.493380 9.155647 39 H 6.647534 8.716822 4.891954 3.494457 7.518469 40 H 5.144614 7.245263 2.525594 5.647240 6.244023 41 H 4.187488 4.578698 4.923092 10.697839 4.595472 42 H 7.121458 6.255961 8.280707 14.914977 7.129192 43 H 6.711340 6.091824 7.452587 14.704127 6.973312 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986856 2.989970 9.638035 6.684664 47 H 6.643143 7.932922 3.470416 10.546626 7.753332 48 H 6.086297 6.954978 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396078 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388048 6.411982 6.528074 6.146231 6.768953 22 C 9.270434 7.492053 7.594608 7.344519 7.885111 23 C 9.277145 7.683348 7.628590 7.543234 7.934185 24 C 8.395112 6.839693 6.597517 6.598951 6.872903 25 C 7.416451 5.641253 5.342358 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125926 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876875 4.951728 5.671584 37 H 8.626633 6.565117 6.820525 6.312858 7.046650 38 H 10.105397 8.352785 8.556144 8.275192 8.863439 39 H 8.648270 7.296830 6.938609 7.074618 7.214777 40 H 6.871316 5.155307 4.626807 4.613649 4.791258 41 H 4.049917 3.829036 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076887 8.932427 7.177198 33 H 5.731346 7.622688 7.225766 11.308430 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583013 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643342 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139143 5.008472 9.884915 6.130421 45 H 2.556995 3.927563 3.540471 8.132491 4.485901 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482036 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604558 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707766 10.517476 9.376830 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953402 8.405625 8.137995 7.374219 6.863396 33 H 9.106148 10.073642 10.139033 9.241098 8.182293 34 H 5.102327 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324733 11.274524 10.011886 44 H 7.094914 8.253657 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150500 4.919906 47 H 6.779513 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614248 6.433243 7.194579 7.204488 33 H 3.176298 3.711918 4.125838 4.112278 3.624218 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220985 37 H 8.340566 9.143429 10.514075 11.166313 10.527654 38 H 10.055267 10.628573 12.014136 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577457 40 H 5.892821 6.116293 7.454051 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666371 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044019 4.993953 0.000000 35 H 2.835622 7.123659 4.774166 3.473888 0.000000 36 H 7.861266 8.764086 8.543512 5.214778 5.207965 37 H 9.150613 8.408803 9.278407 5.630681 6.818239 38 H 11.044608 9.160876 10.911476 7.021573 8.942623 39 H 9.440485 7.427980 9.520404 5.018693 8.083992 40 H 7.126380 6.498616 7.599712 2.751419 5.630537 41 H 3.369672 5.279329 4.275073 3.172779 4.523959 42 H 3.390752 7.975450 4.879345 6.933501 6.066877 43 H 2.136528 7.992427 4.119445 6.556798 4.579391 44 H 2.813771 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803413 10.084941 7.322883 5.424659 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542894 9.235253 44 H 6.029994 7.106921 9.060897 8.305998 6.113332 45 H 4.832897 5.529019 7.345024 6.678308 4.606745 46 H 5.806810 6.876037 8.452960 6.377221 4.041443 47 H 5.372150 6.964943 8.865016 7.546037 5.158693 48 H 6.702961 8.111827 9.923884 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524921415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000015 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1638 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2128 321. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 0.000000766 0.000000430 2 9 0.000000355 0.000001130 0.000000689 3 9 -0.000000492 0.000000262 -0.000000169 4 8 -0.000000130 -0.000000093 -0.000000134 5 7 0.000000717 -0.000000265 0.000000448 6 7 0.000000711 -0.000000526 0.000000060 7 7 0.000001317 -0.000000529 0.000000373 8 7 -0.000000171 0.000000087 -0.000000093 9 7 -0.000000451 -0.000002072 -0.000001235 10 6 0.000000996 -0.000000824 0.000000145 11 6 0.000000901 -0.000000269 0.000000482 12 6 0.000000602 0.000000237 0.000000352 13 6 -0.000000008 0.000000361 0.000000178 14 6 -0.000000215 0.000000640 0.000000176 15 6 -0.000000718 0.000000882 0.000000017 16 6 -0.000000151 0.000000494 0.000000191 17 6 -0.000000039 0.000000354 0.000000140 18 6 -0.000000131 -0.000000004 -0.000000096 19 6 -0.000000139 -0.000001865 -0.000000809 20 6 -0.000000179 -0.000000468 -0.000000347 21 6 -0.000000032 -0.000000612 -0.000000319 22 6 -0.000000202 -0.000000998 -0.000000466 23 6 -0.000000338 -0.000001290 -0.000000821 24 6 -0.000000434 -0.000001140 -0.000000909 25 6 -0.000000463 -0.000000696 -0.000000583 26 6 -0.000000047 0.000000515 0.000000212 27 6 -0.000000251 0.000000295 0.000000017 28 6 -0.000000359 0.000000522 0.000000046 29 6 -0.000000141 0.000000871 0.000000318 30 6 0.000000047 0.000001092 0.000000580 31 6 0.000000067 0.000000939 0.000000467 32 1 0.000001092 -0.000001206 0.000000027 33 1 0.000000951 0.000000212 0.000000561 34 1 -0.000000179 -0.000000161 -0.000000144 35 1 -0.000000041 0.000000995 0.000000432 36 1 0.000000034 0.000000357 0.000000171 37 1 0.000000180 -0.000000447 -0.000000090 38 1 0.000000069 -0.000001181 -0.000000473 39 1 -0.000000607 -0.000001370 -0.000000976 40 1 -0.000000519 -0.000000615 -0.000000563 41 1 -0.000000383 -0.000000001 -0.000000195 42 1 -0.000000213 0.000001015 0.000000355 43 1 0.000000182 0.000001410 0.000000743 44 1 0.000000686 0.000000492 0.000000621 45 1 0.000000573 0.000000066 0.000000316 46 1 -0.000000858 0.000000548 -0.000000210 47 1 -0.000000857 0.000001082 0.000000032 48 1 -0.000000758 0.000001011 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000042 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= 5.00D-11 DEPred=-7.73D-12 R=-6.47D+00 Trust test=-6.47D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00255 0.00307 0.00402 0.00513 Eigenvalues --- 0.00798 0.00942 0.01191 0.01427 0.01625 Eigenvalues --- 0.01799 0.01922 0.02038 0.02069 0.02085 Eigenvalues --- 0.02129 0.02140 0.02167 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02240 0.02253 0.02266 0.02300 0.02398 Eigenvalues --- 0.02485 0.02507 0.03123 0.04630 0.04651 Eigenvalues --- 0.04898 0.05114 0.05456 0.05542 0.05581 Eigenvalues --- 0.05742 0.05994 0.06609 0.06736 0.07148 Eigenvalues --- 0.07425 0.08535 0.08576 0.09861 0.12619 Eigenvalues --- 0.15023 0.15556 0.15810 0.15887 0.15956 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16019 0.16118 0.16183 0.16883 0.18421 Eigenvalues --- 0.18907 0.19326 0.20759 0.22009 0.22095 Eigenvalues --- 0.22351 0.22961 0.23091 0.23386 0.23894 Eigenvalues --- 0.24018 0.24603 0.24773 0.24863 0.24968 Eigenvalues --- 0.25086 0.25146 0.25816 0.26141 0.26779 Eigenvalues --- 0.27462 0.29367 0.29436 0.29644 0.31189 Eigenvalues --- 0.32452 0.33444 0.34435 0.34484 0.34520 Eigenvalues --- 0.34587 0.34692 0.34817 0.35322 0.35347 Eigenvalues --- 0.35415 0.35448 0.35475 0.35492 0.35602 Eigenvalues --- 0.35691 0.35963 0.36014 0.36377 0.36842 Eigenvalues --- 0.39799 0.40312 0.41019 0.41799 0.42331 Eigenvalues --- 0.42882 0.44144 0.45367 0.45668 0.46547 Eigenvalues --- 0.46785 0.46816 0.47460 0.47561 0.47957 Eigenvalues --- 0.48080 0.48363 0.49164 0.50619 0.51466 Eigenvalues --- 0.52202 0.53673 0.54153 0.56094 0.59260 Eigenvalues --- 0.63441 0.67575 1.25995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.49695622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87173903D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00001 -0.00001 3.11671 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55339 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58366 -0.00000 0.00000 -0.00002 -0.00002 2.58365 D16 0.54528 -0.00000 0.00000 -0.00002 -0.00002 0.54527 D17 1.55611 -0.00000 0.00000 -0.00002 -0.00002 1.55609 D18 -0.59003 -0.00000 0.00000 -0.00002 -0.00002 -0.59005 D19 -2.62841 -0.00000 0.00000 -0.00002 -0.00002 -2.62843 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00001 0.00001 -3.12394 D28 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 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0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.556631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699718 2 9 0 -1.992311 10.817552 2.789944 3 9 0 2.392317 9.343740 -0.040620 4 8 0 1.083737 8.428032 4.481594 5 7 0 1.110685 11.215301 5.090258 6 7 0 2.126698 10.941882 5.936933 7 7 0 2.679316 12.653595 4.564459 8 7 0 -0.489482 7.380067 6.492421 9 7 0 3.766432 4.199193 11.971755 10 6 0 3.039816 11.829182 5.581831 11 6 0 1.457629 12.233492 4.281777 12 6 0 -0.109578 10.439137 5.114531 13 6 0 -0.053060 9.196332 4.183066 14 6 0 -1.352618 8.344862 4.380032 15 6 0 -1.370232 7.119807 3.456189 16 6 0 -1.475517 7.895928 5.810566 17 6 0 -2.183675 7.277715 8.054574 18 6 0 -0.864121 7.030265 7.772279 19 6 0 2.981151 4.681236 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110673 6.362350 10.063643 22 6 0 0.819954 5.786392 10.912733 23 6 0 2.016244 5.273111 10.389650 24 6 0 2.265806 5.345173 9.011985 25 6 0 1.325340 5.920542 8.171776 26 6 0 0.072412 9.645731 2.731194 27 6 0 1.188934 9.284080 1.975296 28 6 0 1.303895 9.708453 0.660222 29 6 0 0.340390 10.492293 0.044438 30 6 0 -0.778142 10.860162 0.785750 31 6 0 -0.891004 10.436041 2.100111 32 1 0 3.998009 11.886349 6.081059 33 1 0 0.798243 12.634414 3.524712 34 1 0 0.897258 7.979438 5.330463 35 1 0 -2.210778 8.980028 4.144367 36 1 0 -2.733868 7.070135 8.961169 37 1 0 -1.020764 6.775625 10.485739 38 1 0 0.630732 5.739008 11.979686 39 1 0 3.190695 4.948131 8.607404 40 1 0 1.513791 5.969402 7.105207 41 1 0 1.961268 8.671024 2.422524 42 1 0 0.463669 10.805034 -0.986296 43 1 0 -1.564410 11.471548 0.356838 44 1 0 -0.941920 11.087665 4.836913 45 1 0 -0.251067 10.115334 6.147006 46 1 0 -0.490837 6.496994 3.635826 47 1 0 -2.265882 6.520290 3.637776 48 1 0 -1.371858 7.427843 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447388 3.883070 5.609923 2.853080 0.000000 6 N 5.940218 5.185098 6.193203 3.086296 1.350518 7 N 7.633317 5.323914 5.678404 4.517535 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385842 9 N 9.349136 12.699270 13.139699 9.010130 10.180066 10 C 7.220190 5.842973 6.181314 4.074873 2.083277 11 C 6.595780 4.016534 5.282748 3.829001 1.345632 12 C 4.088691 3.015227 5.833949 2.422633 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715503 3.808436 5.597350 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346920 9.525771 4.976484 5.928284 18 C 2.543190 6.359247 8.774848 4.071426 5.348609 19 C 8.188745 11.582810 12.240491 7.975550 9.180423 20 C 3.982807 7.642871 9.471024 4.747997 6.061509 21 C 4.699171 8.734763 10.828194 6.070661 7.055310 22 C 6.073734 9.959976 11.623382 6.957543 7.966102 23 C 6.764584 10.225697 11.202767 6.762265 8.013315 24 C 6.297178 9.316238 9.897182 5.605868 7.153506 25 C 4.981852 7.996977 8.961037 4.468034 6.129951 26 C 5.268147 2.374805 3.627136 2.359971 3.017738 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844375 3.617332 2.353043 4.949958 5.155230 30 C 6.932241 2.343675 3.610296 4.800115 4.714083 31 C 5.611861 1.354363 4.068912 3.688246 3.681709 32 H 8.008385 6.917926 6.820415 4.797002 3.125481 33 H 6.775821 3.409995 5.106976 4.323284 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251777 35 H 2.846025 2.293182 6.231764 3.357417 4.113790 36 H 2.448535 7.257896 10.605624 6.040247 6.851783 37 H 4.423349 8.746791 11.359955 6.573366 7.305136 38 H 6.769945 10.822354 12.672215 7.978562 8.813873 39 H 7.122435 9.754819 9.733813 5.794074 7.481589 40 H 4.926481 7.376911 7.951152 3.621209 5.634001 41 H 6.560884 4.513687 2.589484 2.251416 3.783337 42 H 8.877831 4.504662 2.597954 5.994367 6.124659 43 H 7.374782 2.555546 4.510125 5.769686 5.443074 44 H 4.150142 2.316542 6.160255 3.362021 2.072115 45 H 3.497727 3.846415 6.772707 2.720715 2.044752 46 H 4.208341 4.651577 5.471088 2.631257 5.190632 47 H 3.463402 4.388636 6.572768 3.946068 5.962720 48 H 4.611384 3.467148 4.882056 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454154 6.447357 0.000000 9 N 9.196284 11.292774 7.632421 0.000000 10 C 1.321811 1.358183 5.751499 9.978769 0.000000 11 C 2.203508 1.322465 5.677492 11.358533 2.087324 12 C 2.435165 3.603378 3.376509 10.048973 3.474086 13 C 3.297626 4.423121 2.970254 10.011173 4.295850 14 C 4.612385 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793018 16 C 4.719085 6.438231 1.305107 8.894050 5.992582 17 C 6.040681 8.045474 2.306748 7.760501 7.356301 18 C 5.254926 7.380237 1.378678 6.862404 6.562652 19 C 8.263149 10.416503 6.486574 1.163234 9.130074 20 C 5.645784 7.885269 2.462908 5.393073 6.872464 21 C 6.558024 8.809360 3.732676 4.832399 7.739410 22 C 7.283216 9.535003 4.877867 3.510336 8.358326 23 C 7.209289 9.425712 5.089825 2.592202 8.194199 24 C 6.387366 8.565309 4.252130 3.510752 7.376139 25 C 5.554328 7.757576 2.871241 4.833405 6.675274 26 C 4.022047 4.382243 4.426712 11.344536 4.658227 27 C 4.395712 4.503181 5.181386 11.507769 4.786482 28 C 5.481061 5.080228 6.530860 12.820562 5.633219 29 C 6.173696 5.529231 7.207712 13.914084 6.303721 30 C 5.914344 5.426699 6.690327 13.789429 6.206303 31 C 4.907505 4.872139 5.365872 12.571369 5.432731 32 H 2.101094 2.151207 6.372862 9.687430 1.081956 33 H 3.232378 2.149390 6.170389 12.301042 3.147187 34 H 3.264261 5.060656 1.905896 8.162668 4.412966 35 H 5.086833 6.130627 3.322062 10.947667 6.144325 36 H 6.910972 8.933568 3.350827 7.717502 8.209987 37 H 6.925016 9.127030 4.073598 5.635910 8.128657 38 H 8.113118 10.343781 5.835927 3.493380 9.155679 39 H 6.647447 8.716713 4.891949 3.494458 7.518359 40 H 5.144519 7.245156 2.525586 5.647240 6.243913 41 H 4.187509 4.578684 4.923089 10.697836 4.595481 42 H 7.121481 6.255969 8.280706 14.914974 7.129215 43 H 6.711355 6.091840 7.452588 14.704125 6.973331 44 H 3.263084 3.954708 4.085547 10.978415 4.118128 45 H 2.526080 4.187406 2.767280 9.223270 3.753213 46 H 5.648328 6.986842 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546635 7.753330 48 H 6.086304 6.954973 4.179108 11.326752 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214763 4.789605 4.817591 3.915573 4.672448 18 C 6.681893 4.387866 4.269909 3.670713 4.346585 19 C 10.396054 8.971874 8.927516 8.919753 9.263272 20 C 7.401562 5.369092 5.282515 4.933462 5.478186 21 C 8.388077 6.412012 6.528090 6.146236 6.768949 22 C 9.270453 7.492076 7.594621 7.344524 7.885110 23 C 9.277125 7.683347 7.628589 7.543235 7.934191 24 C 8.395055 6.839668 6.597502 6.598948 6.872916 25 C 7.416396 5.641226 5.342340 5.236995 5.562473 26 C 3.319585 2.518513 1.525002 2.538037 2.997854 27 C 3.753810 3.588187 2.534659 3.622757 3.664212 28 C 4.417592 4.729977 3.809727 4.770056 4.655049 29 C 4.715405 5.090299 4.354601 5.125925 5.093126 30 C 4.371146 4.400294 3.851730 4.424434 4.633796 31 C 3.675130 3.114059 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638135 7.643813 33 H 1.081053 2.858480 3.602576 4.874221 5.926034 34 H 4.417096 2.666545 1.923657 2.469575 3.064863 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131765 5.747494 5.876880 4.951727 5.671576 37 H 8.626696 6.565170 6.820555 6.312867 7.046642 38 H 10.105438 8.352821 8.556165 8.275198 8.863435 39 H 8.648181 7.296787 6.938582 7.074613 7.214794 40 H 6.871225 5.155254 4.626771 4.613642 4.791279 41 H 4.049895 3.829038 2.726348 3.862650 3.817543 42 H 5.548067 6.138614 5.438495 6.176473 6.056382 43 H 5.011829 5.081147 4.701149 5.099717 5.346151 44 H 2.716419 1.091080 2.189687 2.810762 4.223002 45 H 3.299290 1.091271 2.177345 2.733164 4.179260 46 H 6.092716 4.227578 2.788826 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740267 6.610841 5.699174 0.000000 20 C 3.597320 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028463 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327683 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247863 5.755892 10.289686 6.762627 27 C 4.871916 7.235856 6.549789 10.518401 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906218 9.546101 30 C 5.875525 8.224673 7.967878 12.730213 9.097206 31 C 4.534458 6.863064 6.616156 11.491183 7.769880 32 H 6.779094 7.959113 7.076870 8.932379 7.177172 33 H 5.731350 7.622710 7.225771 11.308410 8.093554 34 H 2.422300 4.171971 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741354 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634031 2.675963 3.408639 40 H 3.784648 4.035373 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751450 6.896695 42 H 7.643342 10.059211 9.629358 13.923133 10.616101 43 H 6.521971 8.787881 8.672033 13.626736 9.876212 44 H 3.379336 5.139165 5.008485 9.884916 6.130430 45 H 2.556997 3.927578 3.540480 8.132492 4.485907 46 H 2.766967 4.795889 4.187357 8.573601 5.083722 47 H 2.690367 4.482026 4.395352 9.436033 5.582103 48 H 3.436368 5.706800 5.403095 10.241345 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036100 9.076943 9.030516 7.921749 6.711690 27 C 8.697519 9.604569 9.358081 8.135702 7.051834 28 C 10.080761 10.987754 10.716411 9.471823 8.412620 29 C 10.846398 11.853072 11.707765 10.517460 9.376815 30 C 10.332237 11.439093 11.456816 10.361065 9.131148 31 C 8.978959 10.109843 10.189426 9.146387 7.884607 32 H 7.953415 8.405628 8.137952 7.374134 6.863317 33 H 9.106181 10.073665 10.139018 9.241047 8.182244 34 H 5.102341 5.998096 5.845657 4.729258 3.534878 35 H 6.804447 8.074369 8.403125 7.546236 6.171273 36 H 2.932160 4.252794 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246794 9.039212 8.661636 7.387491 6.404956 42 H 11.923441 12.919001 12.744599 11.533577 10.414942 43 H 11.065230 12.224284 12.324732 11.274511 10.011872 44 H 7.094947 8.253684 8.566952 7.790825 6.554460 45 H 5.426292 6.526789 6.825529 6.107143 4.917422 46 H 6.440456 7.428088 7.307358 6.150516 4.919922 47 H 6.779501 7.936372 8.091963 7.127357 5.814958 48 H 7.831839 8.934886 8.934872 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626035 5.614268 6.433269 7.194606 7.204511 33 H 3.176277 3.711883 4.125802 4.112253 3.624207 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340594 9.143454 10.514101 11.166339 10.527682 38 H 10.055288 10.628592 12.014155 12.850220 12.390131 39 H 8.143769 8.172659 9.454014 10.591806 10.577431 40 H 5.892788 6.116258 7.454019 8.466869 8.313124 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324177 3.653333 4.731676 5.436122 5.219456 47 H 4.007229 4.726322 5.636800 5.956638 5.402028 48 H 2.666368 3.192230 3.926180 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117032 4.163293 0.000000 34 H 4.434857 5.044007 4.993931 0.000000 35 H 2.835623 7.123659 4.774172 3.473888 0.000000 36 H 7.861271 8.764081 8.543540 5.214780 5.207965 37 H 9.150642 8.408852 9.278475 5.630705 6.818250 38 H 11.044628 9.160904 10.911520 7.021590 8.942630 39 H 9.440460 7.427856 9.520322 5.018666 8.083984 40 H 7.126352 6.498499 7.599628 2.751376 5.630529 41 H 3.369672 5.279347 4.275033 3.172778 4.523958 42 H 3.390752 7.975481 4.879320 6.933501 6.066878 43 H 2.136528 7.992450 4.119444 6.556798 4.579393 44 H 2.813768 5.156423 2.672540 3.645168 2.555730 45 H 4.109712 4.603856 3.784606 2.558798 3.023235 46 H 4.246722 7.427924 6.272321 2.645041 3.063049 47 H 4.425812 8.602357 6.839895 3.872952 2.511968 48 H 3.061887 7.887112 5.750235 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312094 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303055 4.960268 4.307108 0.000000 40 H 4.764328 4.301390 4.959176 2.472164 0.000000 41 H 8.207376 8.803436 10.084959 7.322852 5.424621 42 H 11.096205 12.249378 13.921538 11.566290 9.484646 43 H 9.735224 11.177741 13.144249 11.542869 9.235227 44 H 6.030018 7.106979 9.060937 8.305961 6.113288 45 H 4.832913 5.529077 7.345064 6.678268 4.606694 46 H 5.806802 6.876028 8.452956 6.377243 4.041471 47 H 5.372137 6.964921 8.865001 7.546066 5.158729 48 H 6.702954 8.111822 9.923882 8.087081 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771737 0.000000 46 H 3.494472 6.390173 6.053967 4.766587 4.410884 47 H 4.896049 6.869608 5.980934 4.904255 4.824941 48 H 3.557450 5.127817 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527261587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000023 -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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2302 2145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3108 758. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000033 0.000000802 0.000000353 2 9 0.000000291 0.000001140 0.000000704 3 9 -0.000000538 0.000000295 -0.000000160 4 8 -0.000000147 -0.000000045 -0.000000279 5 7 0.000000747 -0.000000086 0.000000155 6 7 0.000000977 -0.000000682 0.000000332 7 7 0.000000920 -0.000000635 0.000000253 8 7 -0.000000323 0.000000113 -0.000000113 9 7 -0.000000424 -0.000002092 -0.000001210 10 6 0.000000985 -0.000000895 0.000000173 11 6 0.000001041 0.000000036 0.000000510 12 6 0.000000493 0.000000035 0.000000348 13 6 0.000000090 0.000000421 0.000000142 14 6 -0.000000211 0.000000646 0.000000246 15 6 -0.000000676 0.000000816 0.000000026 16 6 -0.000000034 0.000000476 0.000000084 17 6 -0.000000007 0.000000370 0.000000107 18 6 -0.000000110 -0.000000079 0.000000058 19 6 -0.000000369 -0.000001734 -0.000001017 20 6 -0.000000171 -0.000000455 -0.000000257 21 6 0.000000009 -0.000000614 -0.000000366 22 6 0.000000071 -0.000001073 -0.000000576 23 6 -0.000000375 -0.000001280 -0.000000750 24 6 -0.000000522 -0.000001168 -0.000000753 25 6 -0.000000382 -0.000000774 -0.000000508 26 6 -0.000000020 0.000000515 0.000000245 27 6 -0.000000234 0.000000318 -0.000000027 28 6 -0.000000320 0.000000461 0.000000121 29 6 -0.000000149 0.000000899 0.000000303 30 6 0.000000075 0.000001100 0.000000489 31 6 0.000000095 0.000000933 0.000000506 32 1 0.000001100 -0.000001205 0.000000031 33 1 0.000000990 0.000000151 0.000000650 34 1 -0.000000229 -0.000000186 -0.000000033 35 1 -0.000000052 0.000001008 0.000000423 36 1 0.000000084 0.000000340 0.000000218 37 1 0.000000170 -0.000000375 -0.000000091 38 1 0.000000087 -0.000001141 -0.000000502 39 1 -0.000000658 -0.000001398 -0.000000969 40 1 -0.000000563 -0.000000643 -0.000000607 41 1 -0.000000382 0.000000016 -0.000000210 42 1 -0.000000209 0.000001008 0.000000363 43 1 0.000000167 0.000001408 0.000000753 44 1 0.000000686 0.000000503 0.000000548 45 1 0.000000576 0.000000085 0.000000402 46 1 -0.000000882 0.000000559 -0.000000224 47 1 -0.000000873 0.000001078 0.000000036 48 1 -0.000000760 0.000001027 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000046 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= -3.64D-11 DEPred=-1.56D-11 R= 2.34D+00 Trust test= 2.34D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00266 0.00303 0.00402 0.00488 Eigenvalues --- 0.00803 0.00947 0.01205 0.01423 0.01626 Eigenvalues --- 0.01798 0.01922 0.02039 0.02069 0.02085 Eigenvalues --- 0.02128 0.02141 0.02167 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02241 0.02253 0.02267 0.02300 0.02400 Eigenvalues --- 0.02485 0.02508 0.03127 0.04628 0.04657 Eigenvalues --- 0.04926 0.05118 0.05451 0.05541 0.05583 Eigenvalues --- 0.05725 0.06019 0.06643 0.06735 0.07147 Eigenvalues --- 0.07425 0.08538 0.08573 0.09878 0.12617 Eigenvalues --- 0.15030 0.15566 0.15819 0.15886 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16118 0.16179 0.16876 0.18481 Eigenvalues --- 0.18925 0.19323 0.20805 0.22016 0.22160 Eigenvalues --- 0.22403 0.22963 0.23116 0.23378 0.23894 Eigenvalues --- 0.24016 0.24599 0.24778 0.24864 0.24968 Eigenvalues --- 0.25087 0.25141 0.25813 0.26151 0.26755 Eigenvalues --- 0.27466 0.29360 0.29436 0.29644 0.31185 Eigenvalues --- 0.32474 0.33432 0.34445 0.34492 0.34523 Eigenvalues --- 0.34601 0.34692 0.34819 0.35324 0.35354 Eigenvalues --- 0.35415 0.35450 0.35475 0.35493 0.35610 Eigenvalues --- 0.35692 0.35963 0.36011 0.36386 0.36843 Eigenvalues --- 0.39810 0.40313 0.41003 0.41799 0.42337 Eigenvalues --- 0.42893 0.44170 0.45365 0.45778 0.46553 Eigenvalues --- 0.46797 0.46817 0.47458 0.47551 0.47955 Eigenvalues --- 0.48082 0.48350 0.49192 0.50644 0.51517 Eigenvalues --- 0.52257 0.53689 0.54156 0.56084 0.59268 Eigenvalues --- 0.63431 0.67609 1.26029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.10331562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83515938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.746082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392332 9.343756 -0.040613 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936915 7 7 0 2.679279 12.653631 4.564463 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199170 11.971753 10 6 0 3.039803 11.829206 5.581816 11 6 0 1.457595 12.233518 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053055 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370218 7.119797 3.456186 16 6 0 -1.475513 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110650 6.362397 10.063649 22 6 0 0.819975 5.786434 10.912739 23 6 0 2.016238 5.273099 10.389650 24 6 0 2.265778 5.345112 9.011978 25 6 0 1.325316 5.920486 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886377 6.081032 33 1 0 0.798194 12.634445 3.524741 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070150 8.961173 37 1 0 -1.020719 6.775716 10.485748 38 1 0 0.630771 5.739088 11.979697 39 1 0 3.190646 4.948028 8.607392 40 1 0 1.513748 5.969310 7.105195 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 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6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188743 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055281 22 C 6.073735 9.959962 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202771 6.762267 8.013329 24 C 6.297176 9.316252 9.897200 5.605887 7.153555 25 C 4.981850 7.996991 8.961055 4.468055 6.130001 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008385 6.917914 6.820384 4.797006 3.125481 33 H 6.775793 3.409982 5.107020 4.323312 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851771 37 H 4.423352 8.746759 11.359931 6.573337 7.305076 38 H 6.769947 10.822332 12.672197 7.978542 8.813834 39 H 7.122432 9.754844 9.733845 5.794106 7.481665 40 H 4.926475 7.376938 7.951186 3.621255 5.634086 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124651 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150116 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772704 2.720712 2.044753 46 H 4.208349 4.651580 5.471096 2.631255 5.190636 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196314 11.292818 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978813 0.000000 11 C 2.203509 1.322465 5.677504 11.358563 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423128 2.970255 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364844 6.793020 16 C 4.719091 6.438235 1.305107 8.894049 5.992590 17 C 6.040684 8.045466 2.306748 7.760499 7.356302 18 C 5.254936 7.380243 1.378678 6.862403 6.562664 19 C 8.263177 10.416543 6.486573 1.163234 9.130115 20 C 5.645800 7.885285 2.462908 5.393072 6.872485 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877863 3.510335 8.358318 23 C 7.209314 9.425746 5.089825 2.592202 8.194235 24 C 6.387429 8.565385 4.252133 3.510752 7.376219 25 C 5.554391 7.757648 2.871246 4.833405 6.675349 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395690 4.503188 5.181388 11.507773 4.786468 28 C 5.481037 5.080229 6.530861 12.820566 5.633199 29 C 6.173674 5.529224 7.207713 13.914088 6.303699 30 C 5.914326 5.426686 6.690327 13.789432 6.206283 31 C 4.907491 4.872130 5.365872 12.571372 5.432716 32 H 2.101094 2.151207 6.372883 9.687485 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264267 5.060678 1.905897 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933555 3.350827 7.717498 8.209985 37 H 6.924964 9.126965 4.073590 5.635911 8.128601 38 H 8.113085 10.343742 5.835922 3.493380 9.155646 39 H 6.647539 8.716828 4.891954 3.494457 7.518475 40 H 5.144620 7.245269 2.525594 5.647240 6.244029 41 H 4.187487 4.578699 4.923092 10.697840 4.595472 42 H 7.121457 6.255960 8.280707 14.914977 7.129191 43 H 6.711339 6.091823 7.452587 14.704128 6.973311 44 H 3.263087 3.954703 4.085541 10.978416 4.118127 45 H 2.526087 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986857 2.989969 9.638035 6.684665 47 H 6.643143 7.932922 3.470416 10.546625 7.753333 48 H 6.086296 6.954978 4.179104 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214748 4.789590 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396080 8.971877 8.927517 8.919751 9.263264 20 C 7.401571 5.369088 5.282514 4.933461 5.478184 21 C 8.388047 6.411981 6.528073 6.146230 6.768953 22 C 9.270433 7.492052 7.594608 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934185 24 C 8.395116 6.839695 6.597518 6.598951 6.872903 25 C 7.416454 5.641255 5.342359 5.236998 5.562461 26 C 3.319594 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081053 2.858479 3.602591 4.874225 5.926048 34 H 4.417116 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876875 4.951728 5.671584 37 H 8.626629 6.565114 6.820524 6.312857 7.046650 38 H 10.105396 8.352783 8.556144 8.275192 8.863439 39 H 8.648275 7.296833 6.938611 7.074619 7.214776 40 H 6.871322 5.155310 4.626809 4.613650 4.791257 41 H 4.049919 3.829037 2.726348 3.862652 3.817547 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179261 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875523 8.224668 7.967876 12.730216 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779104 7.959120 7.076888 8.932431 7.177200 33 H 5.731346 7.622687 7.225766 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626738 9.876211 44 H 3.379325 5.139142 5.008471 9.884916 6.130420 45 H 2.556995 3.927563 3.540471 8.132492 4.485901 46 H 2.766967 4.795895 4.187356 8.573591 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706806 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030518 7.921765 6.711708 27 C 8.697505 9.604558 9.358083 8.135720 7.051853 28 C 10.080747 10.987743 10.716414 9.471841 8.412638 29 C 10.846383 11.853060 11.707767 10.517477 9.376831 30 C 10.332221 11.439080 11.456817 10.361080 9.131164 31 C 8.978943 10.109830 10.189426 9.146402 7.884623 32 H 7.953402 8.405626 8.137998 7.374225 6.863401 33 H 9.106146 10.073641 10.139035 9.241101 8.182296 34 H 5.102327 5.998085 5.845658 4.729274 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039201 8.661639 7.387511 6.404976 42 H 11.923427 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324733 11.274525 10.011886 44 H 7.094912 8.253655 8.566949 7.790846 6.554482 45 H 5.426256 6.526761 6.825527 6.107166 4.917449 46 H 6.440460 7.428089 7.307349 6.150500 4.919905 47 H 6.779514 7.936380 8.091956 7.127337 5.814937 48 H 7.831840 8.934885 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433241 7.194577 7.204486 33 H 3.176299 3.711920 4.125840 4.112280 3.624219 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340564 9.143428 10.514074 11.166311 10.527653 38 H 10.055267 10.628572 12.014136 12.850200 12.390110 39 H 8.143798 8.172691 9.454045 10.591835 10.577458 40 H 5.892823 6.116295 7.454053 8.466900 8.313153 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938693 4.996663 4.060854 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324182 3.653340 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666371 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469432 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993954 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861266 8.764087 8.543511 5.214778 5.207965 37 H 9.150611 8.408801 9.278404 5.630680 6.818239 38 H 11.044607 9.160876 10.911474 7.021573 8.942623 39 H 9.440487 7.427988 9.520409 5.018694 8.083992 40 H 7.126382 6.498623 7.599716 2.751422 5.630538 41 H 3.369672 5.279329 4.275075 3.172779 4.523959 42 H 3.390752 7.975449 4.879346 6.933501 6.066877 43 H 2.136528 7.992426 4.119444 6.556798 4.579391 44 H 2.813771 5.156423 2.672528 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427926 6.272343 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803411 10.084941 7.322885 5.424662 42 H 11.096203 12.249351 13.921518 11.566319 9.484676 43 H 9.735218 11.177711 13.144227 11.542895 9.235254 44 H 6.029993 7.106918 9.060895 8.306000 6.113334 45 H 4.832897 5.529016 7.345022 6.678310 4.606748 46 H 5.806810 6.876037 8.452960 6.377220 4.041441 47 H 5.372150 6.964944 8.865017 7.546036 5.158691 48 H 6.702961 8.111827 9.923884 8.087065 5.702578 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390180 6.053972 4.766584 4.410883 47 H 4.896053 6.869612 5.980936 4.904250 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524391979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000024 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2781 384. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000071 0.000000752 0.000000459 2 9 0.000000368 0.000001121 0.000000684 3 9 -0.000000480 0.000000258 -0.000000175 4 8 -0.000000099 -0.000000105 -0.000000150 5 7 0.000000666 -0.000000268 0.000000448 6 7 0.000000743 -0.000000559 0.000000116 7 7 0.000001338 -0.000000589 0.000000438 8 7 -0.000000113 0.000000088 -0.000000149 9 7 -0.000000406 -0.000002101 -0.000001195 10 6 0.000000994 -0.000000742 0.000000058 11 6 0.000000915 -0.000000235 0.000000454 12 6 0.000000600 0.000000233 0.000000328 13 6 -0.000000030 0.000000358 0.000000179 14 6 -0.000000216 0.000000605 0.000000188 15 6 -0.000000736 0.000000902 0.000000022 16 6 -0.000000217 0.000000516 0.000000189 17 6 -0.000000077 0.000000384 0.000000099 18 6 -0.000000158 -0.000000022 -0.000000019 19 6 -0.000000317 -0.000001748 -0.000000971 20 6 -0.000000168 -0.000000463 -0.000000378 21 6 -0.000000046 -0.000000612 -0.000000275 22 6 -0.000000121 -0.000001034 -0.000000488 23 6 -0.000000248 -0.000001350 -0.000000743 24 6 -0.000000437 -0.000001151 -0.000000811 25 6 -0.000000430 -0.000000704 -0.000000601 26 6 -0.000000045 0.000000519 0.000000204 27 6 -0.000000238 0.000000288 0.000000015 28 6 -0.000000385 0.000000541 0.000000045 29 6 -0.000000129 0.000000863 0.000000319 30 6 0.000000052 0.000001086 0.000000593 31 6 0.000000042 0.000000954 0.000000460 32 1 0.000001083 -0.000001220 0.000000033 33 1 0.000000939 0.000000219 0.000000564 34 1 -0.000000188 -0.000000162 -0.000000126 35 1 -0.000000032 0.000001000 0.000000433 36 1 0.000000032 0.000000357 0.000000171 37 1 0.000000181 -0.000000440 -0.000000090 38 1 0.000000058 -0.000001162 -0.000000491 39 1 -0.000000633 -0.000001370 -0.000000990 40 1 -0.000000525 -0.000000625 -0.000000569 41 1 -0.000000389 -0.000000001 -0.000000189 42 1 -0.000000214 0.000001016 0.000000355 43 1 0.000000180 0.000001409 0.000000742 44 1 0.000000692 0.000000491 0.000000630 45 1 0.000000577 0.000000068 0.000000321 46 1 -0.000000848 0.000000546 -0.000000208 47 1 -0.000000849 0.000001082 0.000000027 48 1 -0.000000756 0.000001007 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000033 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= 6.82D-12 DEPred=-1.75D-11 R=-3.91D-01 Trust test=-3.91D-01 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00258 0.00306 0.00402 0.00504 Eigenvalues --- 0.00799 0.00944 0.01196 0.01427 0.01625 Eigenvalues --- 0.01799 0.01922 0.02039 0.02069 0.02085 Eigenvalues --- 0.02128 0.02141 0.02167 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02233 Eigenvalues --- 0.02241 0.02253 0.02266 0.02300 0.02398 Eigenvalues --- 0.02485 0.02507 0.03125 0.04630 0.04653 Eigenvalues --- 0.04907 0.05113 0.05456 0.05541 0.05582 Eigenvalues --- 0.05734 0.06003 0.06620 0.06735 0.07149 Eigenvalues --- 0.07426 0.08535 0.08576 0.09869 0.12617 Eigenvalues --- 0.15011 0.15560 0.15812 0.15888 0.15957 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16019 0.16118 0.16183 0.16884 0.18447 Eigenvalues --- 0.18910 0.19329 0.20750 0.22012 0.22114 Eigenvalues --- 0.22368 0.22962 0.23091 0.23384 0.23896 Eigenvalues --- 0.24015 0.24602 0.24776 0.24862 0.24970 Eigenvalues --- 0.25086 0.25145 0.25816 0.26149 0.26763 Eigenvalues --- 0.27462 0.29376 0.29435 0.29645 0.31191 Eigenvalues --- 0.32462 0.33441 0.34437 0.34485 0.34521 Eigenvalues --- 0.34592 0.34691 0.34817 0.35323 0.35349 Eigenvalues --- 0.35415 0.35449 0.35475 0.35492 0.35605 Eigenvalues --- 0.35691 0.35963 0.36022 0.36382 0.36850 Eigenvalues --- 0.39802 0.40311 0.41004 0.41802 0.42333 Eigenvalues --- 0.42881 0.44158 0.45366 0.45700 0.46555 Eigenvalues --- 0.46781 0.46816 0.47453 0.47562 0.47956 Eigenvalues --- 0.48075 0.48377 0.49158 0.50625 0.51465 Eigenvalues --- 0.52215 0.53678 0.54151 0.56095 0.59253 Eigenvalues --- 0.63457 0.67581 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.98681350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87416870D-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 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00076 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.765595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392322 9.343746 -0.040618 4 8 0 1.083738 8.428031 4.481594 5 7 0 1.110681 11.215301 5.090258 6 7 0 2.126699 10.941882 5.936929 7 7 0 2.679306 12.653603 4.564461 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039813 11.829187 5.581828 11 6 0 1.457620 12.233498 4.281782 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352617 8.344860 4.380030 15 6 0 -1.370229 7.119804 3.456187 16 6 0 -1.475517 7.895926 5.810565 17 6 0 -2.183674 7.277717 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681233 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110666 6.362365 10.063644 22 6 0 0.819961 5.786406 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265798 5.345156 9.011983 25 6 0 1.325333 5.920526 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303899 9.708456 0.660224 29 6 0 0.340393 10.492295 0.044440 30 6 0 -0.778141 10.860162 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886354 6.081053 33 1 0 0.798230 12.634422 3.524721 34 1 0 0.897259 7.979436 5.330463 35 1 0 -2.210777 8.980025 4.144365 36 1 0 -2.733867 7.070139 8.961170 37 1 0 -1.020750 6.775652 10.485742 38 1 0 0.630745 5.739033 11.979689 39 1 0 3.190681 4.948102 8.607400 40 1 0 1.513778 5.969375 7.105203 41 1 0 1.961272 8.671027 2.422526 42 1 0 0.463673 10.805037 -0.986294 43 1 0 -1.564409 11.471547 0.356838 44 1 0 -0.941923 11.087661 4.836914 45 1 0 -0.251067 10.115331 6.147007 46 1 0 -0.490833 6.496992 3.635826 47 1 0 -2.265878 6.520286 3.637773 48 1 0 -1.371854 7.427841 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447384 3.883069 5.609921 2.853082 0.000000 6 N 5.940217 5.185096 6.193195 3.086295 1.350519 7 N 7.633313 5.323911 5.678404 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349136 12.699269 13.139699 9.010130 10.180069 10 C 7.220189 5.842971 6.181307 4.074875 2.083277 11 C 6.595774 4.016531 5.282752 3.829007 1.345632 12 C 4.088686 3.015227 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715506 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928281 18 C 2.543190 6.359245 8.774848 4.071426 5.348608 19 C 8.188744 11.582809 12.240491 7.975550 9.180425 20 C 3.982807 7.642869 9.471024 4.747996 6.061509 21 C 4.699171 8.734757 10.828190 6.070656 7.055300 22 C 6.073735 9.959971 11.623378 6.957538 7.966094 23 C 6.764584 10.225696 11.202767 6.762265 8.013316 24 C 6.297178 9.316242 9.897187 5.605873 7.153518 25 C 4.981851 7.996981 8.961042 4.468039 6.129964 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800116 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008385 6.917923 6.820406 4.797003 3.125481 33 H 6.775814 3.409993 5.106987 4.323291 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257894 10.605624 6.040246 6.851779 37 H 4.423350 8.746781 11.359947 6.573357 7.305116 38 H 6.769946 10.822346 12.672209 7.978556 8.813859 39 H 7.122434 9.754826 9.733821 5.794083 7.481609 40 H 4.926479 7.376918 7.951161 3.621222 5.634025 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150135 2.316542 6.160255 3.362021 2.072115 45 H 3.497723 3.846416 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463406 4.388635 6.572770 3.946068 5.962720 48 H 4.611386 3.467148 4.882057 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447361 0.000000 9 N 9.196289 11.292782 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978777 0.000000 11 C 2.203509 1.322465 5.677495 11.358538 2.087324 12 C 2.435165 3.603378 3.376509 10.048972 3.474087 13 C 3.297625 4.423123 2.970254 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733960 15 C 5.743767 6.946217 3.172090 10.364851 6.793018 16 C 4.719086 6.438232 1.305107 8.894050 5.992584 17 C 6.040681 8.045471 2.306748 7.760500 7.356300 18 C 5.254927 7.380238 1.378678 6.862404 6.562654 19 C 8.263153 10.416510 6.486574 1.163234 9.130081 20 C 5.645786 7.885272 2.462908 5.393073 6.872468 21 C 6.558015 8.809350 3.732675 4.832399 7.739402 22 C 7.283210 9.534996 4.877866 3.510335 8.358320 23 C 7.209293 9.425718 5.089825 2.592202 8.194205 24 C 6.387382 8.565328 4.252131 3.510752 7.376159 25 C 5.554344 7.757595 2.871243 4.833405 6.675293 26 C 4.022043 4.382243 4.426712 11.344536 4.658224 27 C 4.395706 4.503182 5.181387 11.507769 4.786478 28 C 5.481055 5.080227 6.530860 12.820562 5.633213 29 C 6.173690 5.529228 7.207713 13.914084 6.303714 30 C 5.914339 5.426696 6.690327 13.789429 6.206298 31 C 4.907502 4.872137 5.365872 12.571369 5.432727 32 H 2.101094 2.151207 6.372867 9.687440 1.081956 33 H 3.232378 2.149390 6.170390 12.301046 3.147187 34 H 3.264262 5.060661 1.905896 8.162668 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209986 37 H 6.924998 9.127009 4.073596 5.635910 8.128638 38 H 8.113105 10.343766 5.835925 3.493380 9.155665 39 H 6.647471 8.716743 4.891951 3.494457 7.518390 40 H 5.144547 7.245187 2.525589 5.647240 6.243945 41 H 4.187503 4.578687 4.923090 10.697836 4.595478 42 H 7.121474 6.255966 8.280706 14.914973 7.129208 43 H 6.711351 6.091836 7.452588 14.704125 6.973326 44 H 3.263085 3.954707 4.085545 10.978414 4.118128 45 H 2.526082 4.187406 2.767280 9.223269 3.753215 46 H 5.648327 6.986846 2.989974 9.638043 6.684661 47 H 6.643144 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179108 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214759 4.789600 4.817590 3.915574 4.672450 18 C 6.681892 4.387863 4.269908 3.670713 4.346585 19 C 10.396058 8.971874 8.927515 8.919752 9.263270 20 C 7.401563 5.369090 5.282514 4.933461 5.478186 21 C 8.388067 6.412002 6.528085 6.146234 6.768951 22 C 9.270445 7.492068 7.594616 7.344522 7.885111 23 C 9.277129 7.683346 7.628589 7.543235 7.934190 24 C 8.395070 6.839675 6.597506 6.598949 6.872913 25 C 7.416411 5.641234 5.342345 5.236996 5.562470 26 C 3.319587 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417595 4.729976 3.809727 4.770056 4.655050 29 C 4.715406 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643813 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131759 5.747490 5.876879 4.951727 5.671579 37 H 8.626675 6.565152 6.820545 6.312864 7.046645 38 H 10.105423 8.352809 8.556158 8.275196 8.863437 39 H 8.648206 7.296799 6.938590 7.074615 7.214789 40 H 6.871252 5.155270 4.626782 4.613644 4.791273 41 H 4.049901 3.829037 2.726348 3.862650 3.817544 42 H 5.548067 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081147 4.701149 5.099716 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883201 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235855 6.549789 10.518401 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224672 7.967878 12.730213 9.097205 31 C 4.534457 6.863062 6.616155 11.491183 7.769879 32 H 6.779096 7.959114 7.076874 8.932389 7.177178 33 H 5.731349 7.622703 7.225769 11.308414 8.093554 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751450 6.896695 42 H 7.643342 10.059210 9.629358 13.923133 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876212 44 H 3.379333 5.139159 5.008481 9.884915 6.130427 45 H 2.556996 3.927573 3.540477 8.132491 4.485905 46 H 2.766967 4.795891 4.187357 8.573599 5.083721 47 H 2.690368 4.482029 4.395354 9.436031 5.582103 48 H 3.436368 5.706802 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030516 7.921753 6.711695 27 C 8.697515 9.604565 9.358081 8.135706 7.051839 28 C 10.080756 10.987750 10.716411 9.471828 8.412625 29 C 10.846393 11.853068 11.707764 10.517464 9.376819 30 C 10.332232 11.439088 11.456815 10.361069 9.131152 31 C 8.978954 10.109838 10.189425 9.146391 7.884611 32 H 7.953408 8.405623 8.137961 7.374156 6.863338 33 H 9.106169 10.073656 10.139020 9.241061 8.182258 34 H 5.102336 5.998092 5.845656 4.729262 3.534884 35 H 6.804446 8.074367 8.403125 7.546238 6.171275 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661636 7.387496 6.404961 42 H 11.923436 12.918997 12.744599 11.533581 10.414946 43 H 11.065225 12.224279 12.324732 11.274515 10.011876 44 H 7.094936 8.253674 8.566950 7.790830 6.554466 45 H 5.426280 6.526780 6.825527 6.107149 4.917429 46 H 6.440458 7.428090 7.307356 6.150512 4.919918 47 H 6.779506 7.936375 8.091962 7.127352 5.814952 48 H 7.831840 8.934886 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194598 7.204504 33 H 3.176283 3.711892 4.125811 4.112260 3.624210 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600519 10.033459 9.220988 37 H 8.340585 9.143446 10.514092 11.166330 10.527673 38 H 10.055281 10.628585 12.014148 12.850214 12.390124 39 H 8.143776 8.172668 9.454022 10.591814 10.577438 40 H 5.892798 6.116268 7.454028 8.466878 8.313132 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192231 3.926181 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044009 4.993937 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543532 5.214779 5.207965 37 H 9.150632 8.408834 9.278453 5.630697 6.818246 38 H 11.044621 9.160891 10.911505 7.021584 8.942628 39 H 9.440467 7.427891 9.520345 5.018674 8.083987 40 H 7.126360 6.498533 7.599652 2.751389 5.630532 41 H 3.369672 5.279341 4.275044 3.172778 4.523959 42 H 3.390752 7.975472 4.879327 6.933501 6.066878 43 H 2.136528 7.992444 4.119444 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427924 6.272327 2.645040 3.063049 47 H 4.425812 8.602358 6.839898 3.872952 2.511968 48 H 3.061887 7.887110 5.750240 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312101 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803428 10.084953 7.322861 5.424633 42 H 11.096204 12.249369 13.921531 11.566297 9.484655 43 H 9.735222 11.177731 13.144242 11.542876 9.235235 44 H 6.030011 7.106960 9.060924 8.305972 6.113302 45 H 4.832908 5.529058 7.345050 6.678280 4.606709 46 H 5.806805 6.876031 8.452958 6.377237 4.041463 47 H 5.372141 6.964929 8.865007 7.546058 5.158718 48 H 6.702956 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997110 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390174 6.053968 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904254 4.824942 48 H 3.557451 5.127818 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527208644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2748 2604. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2797 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 0.000000818 0.000000340 2 9 0.000000303 0.000001141 0.000000700 3 9 -0.000000533 0.000000287 -0.000000156 4 8 -0.000000189 -0.000000040 -0.000000187 5 7 0.000000869 -0.000000057 0.000000227 6 7 0.000000847 -0.000000672 0.000000217 7 7 0.000000947 -0.000000535 0.000000203 8 7 -0.000000287 0.000000080 -0.000000025 9 7 -0.000000402 -0.000002106 -0.000001189 10 6 0.000000993 -0.000000963 0.000000257 11 6 0.000000931 -0.000000086 0.000000479 12 6 0.000000532 0.000000120 0.000000368 13 6 0.000000084 0.000000379 0.000000152 14 6 -0.000000201 0.000000668 0.000000218 15 6 -0.000000688 0.000000817 0.000000011 16 6 -0.000000081 0.000000477 0.000000131 17 6 0.000000042 0.000000343 0.000000127 18 6 -0.000000091 -0.000000046 -0.000000052 19 6 -0.000000362 -0.000001739 -0.000001010 20 6 -0.000000193 -0.000000445 -0.000000296 21 6 0.000000019 -0.000000619 -0.000000324 22 6 0.000000009 -0.000001048 -0.000000552 23 6 -0.000000351 -0.000001286 -0.000000771 24 6 -0.000000512 -0.000001164 -0.000000775 25 6 -0.000000386 -0.000000774 -0.000000521 26 6 -0.000000021 0.000000516 0.000000233 27 6 -0.000000257 0.000000319 -0.000000001 28 6 -0.000000301 0.000000466 0.000000091 29 6 -0.000000162 0.000000896 0.000000306 30 6 0.000000054 0.000001105 0.000000516 31 6 0.000000115 0.000000920 0.000000497 32 1 0.000001140 -0.000001197 0.000000049 33 1 0.000001014 0.000000154 0.000000656 34 1 -0.000000204 -0.000000162 -0.000000114 35 1 -0.000000055 0.000000996 0.000000426 36 1 0.000000060 0.000000345 0.000000217 37 1 0.000000164 -0.000000388 -0.000000094 38 1 0.000000077 -0.000001147 -0.000000503 39 1 -0.000000652 -0.000001388 -0.000000977 40 1 -0.000000555 -0.000000636 -0.000000591 41 1 -0.000000385 0.000000013 -0.000000210 42 1 -0.000000210 0.000001012 0.000000356 43 1 0.000000173 0.000001408 0.000000749 44 1 0.000000686 0.000000487 0.000000573 45 1 0.000000573 0.000000077 0.000000366 46 1 -0.000000879 0.000000556 -0.000000221 47 1 -0.000000870 0.000001079 0.000000037 48 1 -0.000000760 0.000001020 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000032 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 89 DE= 2.55D-11 DEPred=-8.77D-12 R=-2.91D+00 Trust test=-2.91D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00265 0.00304 0.00402 0.00489 Eigenvalues --- 0.00802 0.00947 0.01205 0.01424 0.01626 Eigenvalues --- 0.01798 0.01922 0.02039 0.02069 0.02086 Eigenvalues --- 0.02128 0.02141 0.02167 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02241 0.02253 0.02267 0.02300 0.02400 Eigenvalues --- 0.02485 0.02508 0.03127 0.04629 0.04657 Eigenvalues --- 0.04924 0.05117 0.05451 0.05541 0.05583 Eigenvalues --- 0.05725 0.06020 0.06642 0.06734 0.07148 Eigenvalues --- 0.07426 0.08538 0.08574 0.09878 0.12617 Eigenvalues --- 0.15027 0.15566 0.15818 0.15889 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16019 0.16119 0.16181 0.16879 0.18488 Eigenvalues --- 0.18929 0.19324 0.20785 0.22016 0.22154 Eigenvalues --- 0.22402 0.22964 0.23118 0.23377 0.23892 Eigenvalues --- 0.24016 0.24598 0.24778 0.24864 0.24969 Eigenvalues --- 0.25087 0.25141 0.25814 0.26155 0.26753 Eigenvalues --- 0.27466 0.29369 0.29435 0.29645 0.31188 Eigenvalues --- 0.32469 0.33436 0.34445 0.34492 0.34522 Eigenvalues --- 0.34602 0.34692 0.34818 0.35324 0.35356 Eigenvalues --- 0.35415 0.35450 0.35475 0.35492 0.35613 Eigenvalues --- 0.35692 0.35963 0.36011 0.36382 0.36856 Eigenvalues --- 0.39806 0.40322 0.40996 0.41797 0.42337 Eigenvalues --- 0.42891 0.44173 0.45366 0.45769 0.46556 Eigenvalues --- 0.46801 0.46817 0.47460 0.47557 0.47953 Eigenvalues --- 0.48079 0.48362 0.49191 0.50640 0.51503 Eigenvalues --- 0.52245 0.53685 0.54152 0.56087 0.59272 Eigenvalues --- 0.63451 0.67606 1.26022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.74808302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84382569D-03 Skip linear search -- no minimum in search direction. 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 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 -0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00001 0.00001 2.58366 D16 0.54527 0.00000 0.00000 0.00001 0.00001 0.54528 D17 1.55609 0.00000 0.00000 0.00001 0.00001 1.55611 D18 -0.59004 0.00000 0.00000 0.00002 0.00002 -0.59003 D19 -2.62842 0.00000 0.00000 0.00002 0.00002 -2.62841 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 -0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D30 0.93067 0.00000 0.00000 0.00001 0.00001 0.93068 D31 3.04506 0.00000 0.00000 0.00001 0.00001 3.04507 D32 -1.12395 0.00000 0.00000 0.00001 0.00001 -1.12394 D33 3.05885 0.00000 0.00000 0.00001 0.00001 3.05885 D34 -1.10994 0.00000 0.00000 0.00000 0.00000 -1.10994 D35 1.00423 0.00000 0.00000 0.00000 0.00000 1.00424 D36 -1.13757 0.00000 0.00000 0.00001 0.00001 -1.13757 D37 0.97682 -0.00000 0.00000 0.00000 0.00000 0.97682 D38 3.09099 0.00000 0.00000 0.00000 0.00000 3.09100 D39 -1.05849 -0.00000 0.00000 0.00000 0.00000 -1.05848 D40 1.07122 0.00000 0.00000 0.00000 0.00000 1.07122 D41 3.13530 -0.00000 0.00000 0.00000 0.00000 3.13530 D42 3.11550 0.00000 0.00000 0.00000 0.00000 3.11550 D43 -1.03798 0.00000 0.00000 0.00000 0.00000 -1.03798 D44 1.02610 -0.00000 0.00000 0.00000 0.00000 1.02611 D45 1.00800 0.00000 0.00000 0.00000 0.00000 1.00801 D46 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D47 -1.08139 -0.00000 0.00000 0.00000 0.00000 -1.08139 D48 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D50 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 D51 -1.05702 0.00000 0.00000 -0.00000 -0.00000 -1.05702 D52 -2.10950 -0.00000 0.00000 -0.00000 -0.00000 -2.10950 D53 1.04494 -0.00000 0.00000 -0.00000 -0.00000 1.04494 D54 1.00853 -0.00000 0.00000 0.00000 0.00000 1.00853 D55 3.10335 0.00000 0.00000 0.00000 0.00000 3.10335 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13114 0.00000 0.00000 0.00000 0.00000 -1.13114 D58 0.96368 0.00000 0.00000 0.00000 0.00000 0.96368 D59 3.05349 0.00000 0.00000 0.00000 0.00000 3.05349 D60 3.08752 -0.00000 0.00000 0.00000 0.00000 3.08752 D61 -1.10084 -0.00000 0.00000 0.00000 0.00000 -1.10084 D62 0.98896 -0.00000 0.00000 0.00000 0.00000 0.98896 D63 2.36279 -0.00000 0.00000 -0.00001 -0.00001 2.36278 D64 -0.80735 -0.00000 0.00000 -0.00001 -0.00001 -0.80735 D65 -1.76914 -0.00000 0.00000 -0.00001 -0.00001 -1.76915 D66 1.34391 -0.00000 0.00000 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0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.501362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343755 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936916 7 7 0 2.679281 12.653629 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199172 11.971753 10 6 0 3.039804 11.829204 5.581817 11 6 0 1.457597 12.233516 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681219 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016238 5.273100 10.389649 24 6 0 2.265779 5.345115 9.011978 25 6 0 1.325317 5.920489 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886374 6.081034 33 1 0 0.798196 12.634443 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733861 7.070150 8.961173 37 1 0 -1.020721 6.775711 10.485748 38 1 0 0.630769 5.739084 11.979697 39 1 0 3.190649 4.948033 8.607393 40 1 0 1.513750 5.969315 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463679 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087653 4.836918 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496987 3.635828 47 1 0 -2.265868 6.520278 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447375 3.883064 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193177 3.086292 1.350519 7 N 7.633302 5.323900 5.678409 4.517554 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139704 9.010132 10.180085 10 C 7.220185 5.842962 6.181294 4.074880 2.083277 11 C 6.595760 4.016523 5.282766 3.829022 1.345632 12 C 4.088676 3.015228 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240494 7.975553 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202770 6.762267 8.013328 24 C 6.297176 9.316251 9.897199 5.605886 7.153552 25 C 4.981850 7.996990 8.961054 4.468054 6.129998 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820386 4.797006 3.125481 33 H 6.775794 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257888 10.605625 6.040244 6.851771 37 H 4.423352 8.746760 11.359932 6.573338 7.305079 38 H 6.769947 10.822333 12.672198 7.978543 8.813836 39 H 7.122432 9.754842 9.733843 5.794105 7.481661 40 H 4.926476 7.376937 7.951184 3.621252 5.634082 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150117 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447372 0.000000 9 N 9.196311 11.292814 7.632421 0.000000 10 C 1.321811 1.358183 5.751516 9.978810 0.000000 11 C 2.203509 1.322465 5.677503 11.358560 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364844 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045466 2.306748 7.760499 7.356301 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263174 10.416540 6.486573 1.163234 9.130112 20 C 5.645798 7.885284 2.462908 5.393072 6.872483 21 C 6.558004 8.809335 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877864 3.510335 8.358317 23 C 7.209312 9.425743 5.089825 2.592202 8.194232 24 C 6.387425 8.565381 4.252132 3.510752 7.376214 25 C 5.554387 7.757644 2.871245 4.833405 6.675344 26 C 4.022032 4.382244 4.426713 11.344539 4.658217 27 C 4.395691 4.503187 5.181388 11.507773 4.786469 28 C 5.481038 5.080229 6.530861 12.820565 5.633200 29 C 6.173675 5.529224 7.207713 13.914087 6.303700 30 C 5.914327 5.426687 6.690327 13.789431 6.206285 31 C 4.907492 4.872130 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372882 9.687481 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264266 5.060676 1.905897 8.162670 4.412980 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910972 8.933555 3.350827 7.717498 8.209985 37 H 6.924966 9.126968 4.073590 5.635911 8.128603 38 H 8.113086 10.343743 5.835922 3.493380 9.155647 39 H 6.647534 8.716822 4.891954 3.494457 7.518469 40 H 5.144614 7.245263 2.525594 5.647240 6.244023 41 H 4.187488 4.578698 4.923092 10.697839 4.595472 42 H 7.121459 6.255961 8.280707 14.914977 7.129192 43 H 6.711340 6.091824 7.452587 14.704128 6.973312 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986856 2.989970 9.638035 6.684664 47 H 6.643143 7.932922 3.470416 10.546626 7.753332 48 H 6.086297 6.954978 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396078 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388048 6.411982 6.528074 6.146231 6.768953 22 C 9.270434 7.492053 7.594608 7.344519 7.885111 23 C 9.277145 7.683348 7.628590 7.543234 7.934185 24 C 8.395112 6.839693 6.597517 6.598951 6.872903 25 C 7.416451 5.641253 5.342358 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125926 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876875 4.951728 5.671584 37 H 8.626633 6.565117 6.820525 6.312858 7.046650 38 H 10.105398 8.352785 8.556145 8.275192 8.863439 39 H 8.648270 7.296830 6.938610 7.074619 7.214777 40 H 6.871316 5.155307 4.626807 4.613649 4.791258 41 H 4.049917 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076887 8.932427 7.177198 33 H 5.731346 7.622688 7.225766 11.308431 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139143 5.008472 9.884915 6.130421 45 H 2.556995 3.927563 3.540471 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482036 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604558 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707766 10.517476 9.376830 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953402 8.405625 8.137995 7.374219 6.863396 33 H 9.106148 10.073642 10.139033 9.241098 8.182293 34 H 5.102327 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246782 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324733 11.274524 10.011886 44 H 7.094914 8.253657 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150500 4.919906 47 H 6.779513 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614248 6.433243 7.194579 7.204488 33 H 3.176298 3.711918 4.125838 4.112278 3.624218 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220985 37 H 8.340566 9.143429 10.514075 11.166313 10.527654 38 H 10.055268 10.628573 12.014136 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577457 40 H 5.892821 6.116293 7.454051 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666371 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044019 4.993953 0.000000 35 H 2.835622 7.123659 4.774166 3.473888 0.000000 36 H 7.861266 8.764086 8.543512 5.214778 5.207965 37 H 9.150613 8.408803 9.278407 5.630681 6.818239 38 H 11.044608 9.160876 10.911476 7.021573 8.942624 39 H 9.440485 7.427980 9.520404 5.018693 8.083992 40 H 7.126381 6.498616 7.599711 2.751419 5.630537 41 H 3.369672 5.279329 4.275073 3.172779 4.523959 42 H 3.390752 7.975451 4.879345 6.933501 6.066877 43 H 2.136528 7.992427 4.119445 6.556798 4.579391 44 H 2.813771 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803413 10.084941 7.322883 5.424659 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542894 9.235253 44 H 6.029994 7.106921 9.060897 8.305998 6.113332 45 H 4.832897 5.529019 7.345024 6.678308 4.606745 46 H 5.806809 6.876037 8.452960 6.377221 4.041443 47 H 5.372150 6.964943 8.865016 7.546037 5.158693 48 H 6.702961 8.111827 9.923884 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524853337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 338. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3014 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 338. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1282 222. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000050 0.000000762 0.000000426 2 9 0.000000355 0.000001129 0.000000688 3 9 -0.000000492 0.000000262 -0.000000169 4 8 -0.000000131 -0.000000090 -0.000000135 5 7 0.000000722 -0.000000263 0.000000449 6 7 0.000000708 -0.000000526 0.000000058 7 7 0.000001317 -0.000000525 0.000000369 8 7 -0.000000162 0.000000102 -0.000000139 9 7 -0.000000365 -0.000002124 -0.000001158 10 6 0.000000995 -0.000000829 0.000000149 11 6 0.000000897 -0.000000272 0.000000484 12 6 0.000000603 0.000000236 0.000000353 13 6 -0.000000011 0.000000361 0.000000176 14 6 -0.000000215 0.000000639 0.000000188 15 6 -0.000000719 0.000000880 0.000000018 16 6 -0.000000167 0.000000497 0.000000187 17 6 -0.000000074 0.000000364 0.000000137 18 6 -0.000000155 -0.000000002 -0.000000084 19 6 -0.000000556 -0.000001610 -0.000001185 20 6 -0.000000173 -0.000000466 -0.000000357 21 6 -0.000000018 -0.000000636 -0.000000211 22 6 0.000000041 -0.000001105 -0.000000548 23 6 -0.000000185 -0.000001381 -0.000000685 24 6 -0.000000463 -0.000001165 -0.000000634 25 6 -0.000000366 -0.000000742 -0.000000584 26 6 -0.000000045 0.000000515 0.000000211 27 6 -0.000000253 0.000000296 0.000000018 28 6 -0.000000359 0.000000521 0.000000048 29 6 -0.000000142 0.000000871 0.000000317 30 6 0.000000046 0.000001092 0.000000581 31 6 0.000000069 0.000000938 0.000000469 32 1 0.000001093 -0.000001205 0.000000027 33 1 0.000000952 0.000000212 0.000000562 34 1 -0.000000178 -0.000000160 -0.000000144 35 1 -0.000000038 0.000000993 0.000000433 36 1 0.000000034 0.000000354 0.000000180 37 1 0.000000157 -0.000000434 -0.000000098 38 1 0.000000041 -0.000001161 -0.000000523 39 1 -0.000000656 -0.000001343 -0.000000996 40 1 -0.000000532 -0.000000607 -0.000000586 41 1 -0.000000383 -0.000000001 -0.000000195 42 1 -0.000000212 0.000001015 0.000000354 43 1 0.000000182 0.000001410 0.000000743 44 1 0.000000688 0.000000491 0.000000621 45 1 0.000000574 0.000000067 0.000000315 46 1 -0.000000859 0.000000548 -0.000000211 47 1 -0.000000856 0.000001081 0.000000031 48 1 -0.000000758 0.000001010 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000042 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 DE= -5.46D-11 DEPred=-7.50D-12 R= 7.27D+00 Trust test= 7.27D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00255 0.00307 0.00402 0.00513 Eigenvalues --- 0.00798 0.00942 0.01191 0.01428 0.01625 Eigenvalues --- 0.01799 0.01922 0.02038 0.02069 0.02085 Eigenvalues --- 0.02129 0.02141 0.02167 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02241 0.02253 0.02266 0.02300 0.02398 Eigenvalues --- 0.02485 0.02507 0.03123 0.04631 0.04653 Eigenvalues --- 0.04900 0.05115 0.05457 0.05542 0.05581 Eigenvalues --- 0.05741 0.05997 0.06611 0.06734 0.07153 Eigenvalues --- 0.07427 0.08536 0.08577 0.09865 0.12622 Eigenvalues --- 0.15032 0.15558 0.15806 0.15886 0.15957 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16019 0.16118 0.16183 0.16887 0.18429 Eigenvalues --- 0.18910 0.19328 0.20766 0.22009 0.22097 Eigenvalues --- 0.22354 0.22964 0.23090 0.23386 0.23895 Eigenvalues --- 0.24015 0.24595 0.24777 0.24863 0.24969 Eigenvalues --- 0.25086 0.25145 0.25817 0.26146 0.26764 Eigenvalues --- 0.27465 0.29383 0.29436 0.29647 0.31192 Eigenvalues --- 0.32463 0.33444 0.34435 0.34484 0.34520 Eigenvalues --- 0.34586 0.34691 0.34817 0.35322 0.35350 Eigenvalues --- 0.35414 0.35449 0.35475 0.35493 0.35606 Eigenvalues --- 0.35691 0.35963 0.36021 0.36378 0.36864 Eigenvalues --- 0.39795 0.40326 0.40911 0.41785 0.42337 Eigenvalues --- 0.42884 0.44159 0.45363 0.45765 0.46560 Eigenvalues --- 0.46783 0.46815 0.47463 0.47556 0.47955 Eigenvalues --- 0.48082 0.48370 0.49171 0.50616 0.51456 Eigenvalues --- 0.52205 0.53676 0.54146 0.56095 0.59261 Eigenvalues --- 0.63482 0.67583 1.25976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.52533262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87165114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00001 -0.00001 3.11671 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 -0.00000 -0.00000 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D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.560517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699718 2 9 0 -1.992311 10.817552 2.789944 3 9 0 2.392317 9.343740 -0.040620 4 8 0 1.083737 8.428032 4.481594 5 7 0 1.110684 11.215301 5.090258 6 7 0 2.126698 10.941882 5.936933 7 7 0 2.679316 12.653595 4.564459 8 7 0 -0.489482 7.380067 6.492421 9 7 0 3.766432 4.199194 11.971754 10 6 0 3.039816 11.829183 5.581831 11 6 0 1.457629 12.233492 4.281777 12 6 0 -0.109578 10.439137 5.114531 13 6 0 -0.053060 9.196332 4.183066 14 6 0 -1.352618 8.344862 4.380032 15 6 0 -1.370232 7.119807 3.456189 16 6 0 -1.475517 7.895928 5.810566 17 6 0 -2.183675 7.277715 8.054574 18 6 0 -0.864121 7.030265 7.772279 19 6 0 2.981151 4.681236 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110673 6.362350 10.063643 22 6 0 0.819955 5.786392 10.912733 23 6 0 2.016244 5.273111 10.389650 24 6 0 2.265806 5.345173 9.011985 25 6 0 1.325340 5.920542 8.171776 26 6 0 0.072412 9.645730 2.731194 27 6 0 1.188934 9.284080 1.975296 28 6 0 1.303895 9.708453 0.660222 29 6 0 0.340390 10.492292 0.044438 30 6 0 -0.778142 10.860162 0.785750 31 6 0 -0.891004 10.436041 2.100111 32 1 0 3.998009 11.886350 6.081059 33 1 0 0.798243 12.634415 3.524712 34 1 0 0.897258 7.979438 5.330463 35 1 0 -2.210778 8.980028 4.144367 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020764 6.775625 10.485739 38 1 0 0.630732 5.739008 11.979686 39 1 0 3.190695 4.948131 8.607404 40 1 0 1.513791 5.969402 7.105207 41 1 0 1.961268 8.671024 2.422524 42 1 0 0.463669 10.805034 -0.986296 43 1 0 -1.564410 11.471548 0.356838 44 1 0 -0.941920 11.087665 4.836913 45 1 0 -0.251067 10.115334 6.147006 46 1 0 -0.490837 6.496994 3.635827 47 1 0 -2.265882 6.520290 3.637776 48 1 0 -1.371859 7.427843 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447388 3.883070 5.609923 2.853080 0.000000 6 N 5.940217 5.185098 6.193202 3.086296 1.350518 7 N 7.633317 5.323914 5.678404 4.517535 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385842 9 N 9.349136 12.699269 13.139699 9.010129 10.180066 10 C 7.220190 5.842973 6.181314 4.074874 2.083277 11 C 6.595779 4.016534 5.282749 3.829001 1.345632 12 C 4.088690 3.015227 5.833949 2.422633 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715503 3.808436 5.597350 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346920 9.525771 4.976484 5.928284 18 C 2.543190 6.359247 8.774847 4.071426 5.348609 19 C 8.188744 11.582809 12.240490 7.975550 9.180422 20 C 3.982807 7.642871 9.471024 4.747997 6.061509 21 C 4.699171 8.734763 10.828194 6.070661 7.055310 22 C 6.073734 9.959976 11.623381 6.957542 7.966103 23 C 6.764584 10.225697 11.202767 6.762265 8.013315 24 C 6.297178 9.316238 9.897182 5.605868 7.153506 25 C 4.981852 7.996977 8.961037 4.468034 6.129951 26 C 5.268147 2.374805 3.627136 2.359971 3.017738 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844375 3.617332 2.353043 4.949958 5.155229 30 C 6.932241 2.343675 3.610296 4.800115 4.714083 31 C 5.611861 1.354363 4.068912 3.688246 3.681709 32 H 8.008385 6.917926 6.820415 4.797002 3.125481 33 H 6.775821 3.409995 5.106977 4.323284 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257896 10.605624 6.040247 6.851783 37 H 4.423350 8.746791 11.359955 6.573366 7.305136 38 H 6.769945 10.822354 12.672215 7.978562 8.813873 39 H 7.122435 9.754819 9.733813 5.794074 7.481589 40 H 4.926481 7.376911 7.951151 3.621209 5.634001 41 H 6.560884 4.513687 2.589484 2.251416 3.783337 42 H 8.877831 4.504662 2.597954 5.994367 6.124659 43 H 7.374782 2.555546 4.510125 5.769686 5.443074 44 H 4.150141 2.316542 6.160255 3.362021 2.072115 45 H 3.497727 3.846415 6.772707 2.720715 2.044752 46 H 4.208341 4.651577 5.471088 2.631257 5.190632 47 H 3.463402 4.388636 6.572768 3.946068 5.962720 48 H 4.611384 3.467148 4.882056 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454154 6.447357 0.000000 9 N 9.196284 11.292774 7.632421 0.000000 10 C 1.321811 1.358183 5.751500 9.978769 0.000000 11 C 2.203508 1.322465 5.677492 11.358533 2.087324 12 C 2.435165 3.603378 3.376509 10.048972 3.474086 13 C 3.297626 4.423121 2.970254 10.011173 4.295850 14 C 4.612385 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793018 16 C 4.719085 6.438231 1.305107 8.894049 5.992583 17 C 6.040681 8.045474 2.306748 7.760500 7.356301 18 C 5.254926 7.380237 1.378678 6.862403 6.562652 19 C 8.263148 10.416503 6.486573 1.163234 9.130074 20 C 5.645784 7.885269 2.462908 5.393073 6.872464 21 C 6.558024 8.809360 3.732676 4.832399 7.739411 22 C 7.283217 9.535003 4.877867 3.510335 8.358326 23 C 7.209289 9.425712 5.089825 2.592202 8.194199 24 C 6.387366 8.565309 4.252130 3.510752 7.376139 25 C 5.554328 7.757576 2.871241 4.833405 6.675274 26 C 4.022047 4.382243 4.426712 11.344536 4.658227 27 C 4.395712 4.503181 5.181386 11.507769 4.786482 28 C 5.481061 5.080228 6.530860 12.820561 5.633219 29 C 6.173696 5.529231 7.207712 13.914084 6.303721 30 C 5.914344 5.426699 6.690327 13.789428 6.206303 31 C 4.907505 4.872139 5.365872 12.571369 5.432731 32 H 2.101094 2.151207 6.372862 9.687430 1.081956 33 H 3.232378 2.149390 6.170389 12.301041 3.147187 34 H 3.264261 5.060656 1.905896 8.162668 4.412966 35 H 5.086833 6.130627 3.322062 10.947667 6.144325 36 H 6.910972 8.933568 3.350827 7.717502 8.209987 37 H 6.925017 9.127030 4.073598 5.635910 8.128657 38 H 8.113118 10.343781 5.835926 3.493379 9.155679 39 H 6.647447 8.716713 4.891949 3.494457 7.518359 40 H 5.144519 7.245156 2.525586 5.647239 6.243913 41 H 4.187509 4.578684 4.923089 10.697835 4.595481 42 H 7.121481 6.255969 8.280706 14.914973 7.129215 43 H 6.711355 6.091840 7.452588 14.704125 6.973331 44 H 3.263084 3.954708 4.085547 10.978414 4.118128 45 H 2.526080 4.187406 2.767280 9.223270 3.753213 46 H 5.648328 6.986843 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546634 7.753330 48 H 6.086304 6.954973 4.179108 11.326752 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522537 1.504352 2.481238 17 C 7.214763 4.789605 4.817591 3.915574 4.672448 18 C 6.681893 4.387866 4.269909 3.670713 4.346585 19 C 10.396053 8.971874 8.927515 8.919752 9.263271 20 C 7.401562 5.369092 5.282515 4.933462 5.478186 21 C 8.388078 6.412012 6.528090 6.146236 6.768949 22 C 9.270453 7.492076 7.594621 7.344524 7.885110 23 C 9.277126 7.683347 7.628589 7.543235 7.934191 24 C 8.395055 6.839668 6.597502 6.598949 6.872916 25 C 7.416396 5.641226 5.342340 5.236995 5.562473 26 C 3.319585 2.518513 1.525002 2.538037 2.997854 27 C 3.753810 3.588187 2.534659 3.622757 3.664212 28 C 4.417592 4.729976 3.809727 4.770056 4.655049 29 C 4.715405 5.090299 4.354601 5.125925 5.093126 30 C 4.371146 4.400294 3.851730 4.424434 4.633796 31 C 3.675129 3.114059 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638135 7.643813 33 H 1.081053 2.858480 3.602576 4.874221 5.926034 34 H 4.417096 2.666545 1.923657 2.469575 3.064863 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131765 5.747494 5.876880 4.951727 5.671576 37 H 8.626696 6.565170 6.820555 6.312868 7.046642 38 H 10.105438 8.352821 8.556165 8.275198 8.863435 39 H 8.648181 7.296787 6.938582 7.074613 7.214794 40 H 6.871225 5.155254 4.626771 4.613642 4.791279 41 H 4.049895 3.829038 2.726348 3.862650 3.817543 42 H 5.548067 6.138614 5.438495 6.176473 6.056382 43 H 5.011829 5.081147 4.701149 5.099717 5.346151 44 H 2.716419 1.091080 2.189687 2.810761 4.223002 45 H 3.299290 1.091271 2.177345 2.733164 4.179260 46 H 6.092716 4.227578 2.788826 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718282 1.402677 26 C 3.865284 6.247863 5.755892 10.289685 6.762627 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875525 8.224673 7.967878 12.730213 9.097206 31 C 4.534458 6.863064 6.616156 11.491183 7.769880 32 H 6.779094 7.959113 7.076870 8.932379 7.177172 33 H 5.731350 7.622710 7.225771 11.308410 8.093554 34 H 2.422300 4.171971 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741354 2.729880 4.583012 2.163436 38 H 6.866341 5.069025 4.648033 2.675585 3.408045 39 H 6.187515 5.883573 4.634031 2.675963 3.408639 40 H 3.784648 4.035373 2.687914 4.592330 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923133 10.616101 43 H 6.521971 8.787881 8.672033 13.626735 9.876213 44 H 3.379336 5.139165 5.008485 9.884916 6.130430 45 H 2.556997 3.927578 3.540480 8.132492 4.485907 46 H 2.766967 4.795889 4.187357 8.573601 5.083722 47 H 2.690367 4.482026 4.395352 9.436032 5.582103 48 H 3.436368 5.706800 5.403095 10.241345 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036100 9.076943 9.030516 7.921749 6.711690 27 C 8.697519 9.604569 9.358080 8.135702 7.051834 28 C 10.080761 10.987754 10.716411 9.471823 8.412620 29 C 10.846398 11.853072 11.707765 10.517460 9.376815 30 C 10.332237 11.439093 11.456816 10.361065 9.131148 31 C 8.978960 10.109843 10.189426 9.146387 7.884607 32 H 7.953415 8.405629 8.137953 7.374134 6.863317 33 H 9.106181 10.073666 10.139018 9.241047 8.182244 34 H 5.102341 5.998096 5.845657 4.729258 3.534878 35 H 6.804448 8.074369 8.403125 7.546237 6.171273 36 H 2.932160 4.252794 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246794 9.039212 8.661635 7.387491 6.404955 42 H 11.923441 12.919001 12.744599 11.533577 10.414942 43 H 11.065230 12.224284 12.324732 11.274511 10.011872 44 H 7.094948 8.253684 8.566952 7.790825 6.554460 45 H 5.426292 6.526790 6.825529 6.107143 4.917422 46 H 6.440456 7.428088 7.307358 6.150517 4.919922 47 H 6.779501 7.936372 8.091963 7.127357 5.814958 48 H 7.831839 8.934886 8.934872 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626035 5.614268 6.433269 7.194606 7.204510 33 H 3.176277 3.711883 4.125802 4.112253 3.624207 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340594 9.143454 10.514101 11.166339 10.527683 38 H 10.055287 10.628591 12.014155 12.850220 12.390131 39 H 8.143768 8.172659 9.454014 10.591806 10.577431 40 H 5.892788 6.116258 7.454018 8.466869 8.313124 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324177 3.653333 4.731676 5.436122 5.219456 47 H 4.007229 4.726323 5.636800 5.956638 5.402028 48 H 2.666368 3.192230 3.926180 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117032 4.163293 0.000000 34 H 4.434857 5.044007 4.993931 0.000000 35 H 2.835624 7.123659 4.774172 3.473888 0.000000 36 H 7.861271 8.764081 8.543540 5.214780 5.207965 37 H 9.150642 8.408852 9.278475 5.630705 6.818250 38 H 11.044628 9.160904 10.911521 7.021590 8.942630 39 H 9.440460 7.427856 9.520322 5.018666 8.083984 40 H 7.126352 6.498498 7.599628 2.751376 5.630529 41 H 3.369672 5.279347 4.275033 3.172778 4.523958 42 H 3.390752 7.975481 4.879320 6.933501 6.066878 43 H 2.136528 7.992450 4.119444 6.556798 4.579393 44 H 2.813768 5.156423 2.672540 3.645168 2.555730 45 H 4.109712 4.603856 3.784606 2.558798 3.023235 46 H 4.246722 7.427924 6.272321 2.645041 3.063049 47 H 4.425812 8.602357 6.839895 3.872952 2.511968 48 H 3.061887 7.887112 5.750235 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312094 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303055 4.960268 4.307108 0.000000 40 H 4.764328 4.301391 4.959175 2.472164 0.000000 41 H 8.207376 8.803436 10.084959 7.322852 5.424621 42 H 11.096205 12.249378 13.921538 11.566289 9.484646 43 H 9.735224 11.177741 13.144249 11.542869 9.235227 44 H 6.030017 7.106979 9.060937 8.305961 6.113288 45 H 4.832913 5.529077 7.345064 6.678268 4.606694 46 H 5.806802 6.876028 8.452955 6.377243 4.041471 47 H 5.372137 6.964921 8.865001 7.546066 5.158729 48 H 6.702954 8.111822 9.923881 8.087081 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771737 0.000000 46 H 3.494472 6.390173 6.053967 4.766587 4.410884 47 H 4.896049 6.869608 5.980934 4.904255 4.824941 48 H 3.557450 5.127817 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527530805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000023 -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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2423 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3527 3449. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000804 0.000000354 2 9 0.000000292 0.000001139 0.000000704 3 9 -0.000000538 0.000000295 -0.000000160 4 8 -0.000000144 -0.000000045 -0.000000280 5 7 0.000000738 -0.000000090 0.000000154 6 7 0.000000982 -0.000000681 0.000000336 7 7 0.000000921 -0.000000639 0.000000258 8 7 -0.000000321 0.000000106 -0.000000095 9 7 -0.000000458 -0.000002072 -0.000001241 10 6 0.000000985 -0.000000891 0.000000167 11 6 0.000001046 0.000000039 0.000000512 12 6 0.000000492 0.000000031 0.000000345 13 6 0.000000091 0.000000424 0.000000142 14 6 -0.000000210 0.000000644 0.000000245 15 6 -0.000000676 0.000000817 0.000000026 16 6 -0.000000032 0.000000475 0.000000096 17 6 0.000000010 0.000000367 0.000000100 18 6 -0.000000102 -0.000000084 0.000000066 19 6 -0.000000153 -0.000001865 -0.000000823 20 6 -0.000000182 -0.000000450 -0.000000263 21 6 -0.000000022 -0.000000592 -0.000000399 22 6 -0.000000073 -0.000001007 -0.000000540 23 6 -0.000000406 -0.000001263 -0.000000775 24 6 -0.000000516 -0.000001148 -0.000000917 25 6 -0.000000415 -0.000000755 -0.000000537 26 6 -0.000000021 0.000000514 0.000000246 27 6 -0.000000231 0.000000316 -0.000000029 28 6 -0.000000322 0.000000462 0.000000123 29 6 -0.000000148 0.000000899 0.000000302 30 6 0.000000076 0.000001099 0.000000489 31 6 0.000000092 0.000000936 0.000000505 32 1 0.000001099 -0.000001205 0.000000030 33 1 0.000000989 0.000000151 0.000000648 34 1 -0.000000231 -0.000000188 -0.000000030 35 1 -0.000000055 0.000001010 0.000000420 36 1 0.000000088 0.000000340 0.000000214 37 1 0.000000183 -0.000000381 -0.000000095 38 1 0.000000088 -0.000001146 -0.000000473 39 1 -0.000000631 -0.000001410 -0.000000972 40 1 -0.000000563 -0.000000644 -0.000000592 41 1 -0.000000383 0.000000016 -0.000000210 42 1 -0.000000210 0.000001008 0.000000364 43 1 0.000000167 0.000001408 0.000000753 44 1 0.000000684 0.000000505 0.000000546 45 1 0.000000576 0.000000084 0.000000403 46 1 -0.000000882 0.000000560 -0.000000224 47 1 -0.000000874 0.000001078 0.000000037 48 1 -0.000000760 0.000001027 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000047 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= 6.82D-12 DEPred=-1.56D-11 R=-4.37D-01 Trust test=-4.37D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00266 0.00303 0.00402 0.00489 Eigenvalues --- 0.00803 0.00947 0.01206 0.01424 0.01627 Eigenvalues --- 0.01798 0.01922 0.02039 0.02069 0.02086 Eigenvalues --- 0.02128 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02233 Eigenvalues --- 0.02242 0.02253 0.02267 0.02300 0.02401 Eigenvalues --- 0.02485 0.02508 0.03127 0.04629 0.04658 Eigenvalues --- 0.04927 0.05119 0.05453 0.05541 0.05584 Eigenvalues --- 0.05724 0.06021 0.06646 0.06733 0.07152 Eigenvalues --- 0.07427 0.08538 0.08574 0.09882 0.12620 Eigenvalues --- 0.15039 0.15568 0.15814 0.15886 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16119 0.16180 0.16881 0.18487 Eigenvalues --- 0.18930 0.19325 0.20813 0.22015 0.22160 Eigenvalues --- 0.22407 0.22967 0.23116 0.23378 0.23896 Eigenvalues --- 0.24015 0.24594 0.24782 0.24864 0.24969 Eigenvalues --- 0.25087 0.25141 0.25814 0.26160 0.26743 Eigenvalues --- 0.27470 0.29374 0.29436 0.29648 0.31189 Eigenvalues --- 0.32482 0.33433 0.34446 0.34492 0.34523 Eigenvalues --- 0.34601 0.34692 0.34819 0.35325 0.35358 Eigenvalues --- 0.35415 0.35448 0.35475 0.35493 0.35616 Eigenvalues --- 0.35693 0.35963 0.36019 0.36387 0.36864 Eigenvalues --- 0.39810 0.40330 0.40977 0.41791 0.42338 Eigenvalues --- 0.42894 0.44184 0.45366 0.45765 0.46557 Eigenvalues --- 0.46802 0.46817 0.47461 0.47546 0.47954 Eigenvalues --- 0.48085 0.48363 0.49181 0.50650 0.51503 Eigenvalues --- 0.52261 0.53691 0.54151 0.56086 0.59267 Eigenvalues --- 0.63470 0.67617 1.26015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.14122393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83510948D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -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 0.000032 0.000004 NO Predicted change in Energy=-1.739383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392332 9.343756 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936915 7 7 0 2.679279 12.653631 4.564463 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199170 11.971753 10 6 0 3.039803 11.829206 5.581816 11 6 0 1.457595 12.233517 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370218 7.119797 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110650 6.362396 10.063649 22 6 0 0.819975 5.786433 10.912739 23 6 0 2.016238 5.273099 10.389650 24 6 0 2.265778 5.345112 9.011978 25 6 0 1.325316 5.920487 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886376 6.081033 33 1 0 0.798194 12.634444 3.524740 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070150 8.961173 37 1 0 -1.020719 6.775715 10.485748 38 1 0 0.630771 5.739088 11.979697 39 1 0 3.190646 4.948028 8.607392 40 1 0 1.513748 5.969311 7.105195 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087652 4.836918 45 1 0 -0.251064 10.115325 6.147009 46 1 0 -0.490822 6.496987 3.635828 47 1 0 -2.265867 6.520278 3.637770 48 1 0 -1.371841 7.427833 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447375 3.883063 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193176 3.086292 1.350519 7 N 7.633302 5.323899 5.678410 4.517555 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385851 9 N 9.349135 12.699271 13.139704 9.010133 10.180086 10 C 7.220185 5.842961 6.181294 4.074881 2.083277 11 C 6.595759 4.016522 5.282767 3.829023 1.345632 12 C 4.088675 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188743 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202771 6.762267 8.013329 24 C 6.297176 9.316252 9.897200 5.605887 7.153555 25 C 4.981850 7.996991 8.961055 4.468055 6.130001 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008385 6.917914 6.820384 4.797006 3.125481 33 H 6.775793 3.409982 5.107020 4.323312 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851771 37 H 4.423352 8.746759 11.359931 6.573337 7.305076 38 H 6.769947 10.822332 12.672197 7.978542 8.813834 39 H 7.122432 9.754844 9.733844 5.794106 7.481665 40 H 4.926475 7.376938 7.951186 3.621255 5.634086 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124651 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150116 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772704 2.720712 2.044753 46 H 4.208349 4.651580 5.471096 2.631255 5.190636 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196313 11.292817 7.632421 0.000000 10 C 1.321811 1.358183 5.751518 9.978813 0.000000 11 C 2.203509 1.322465 5.677504 11.358562 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423128 2.970255 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364844 6.793020 16 C 4.719091 6.438235 1.305107 8.894049 5.992590 17 C 6.040684 8.045466 2.306748 7.760498 7.356302 18 C 5.254936 7.380243 1.378678 6.862403 6.562664 19 C 8.263176 10.416542 6.486573 1.163234 9.130115 20 C 5.645800 7.885285 2.462908 5.393072 6.872485 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877863 3.510335 8.358318 23 C 7.209314 9.425745 5.089825 2.592202 8.194235 24 C 6.387429 8.565385 4.252133 3.510752 7.376218 25 C 5.554391 7.757648 2.871246 4.833405 6.675349 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395690 4.503188 5.181388 11.507773 4.786468 28 C 5.481037 5.080230 6.530861 12.820565 5.633199 29 C 6.173674 5.529224 7.207713 13.914088 6.303699 30 C 5.914326 5.426687 6.690327 13.789432 6.206283 31 C 4.907491 4.872130 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372883 9.687485 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264266 5.060678 1.905897 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933555 3.350827 7.717497 8.209985 37 H 6.924964 9.126965 4.073590 5.635911 8.128601 38 H 8.113085 10.343742 5.835922 3.493380 9.155646 39 H 6.647539 8.716828 4.891954 3.494457 7.518475 40 H 5.144619 7.245269 2.525594 5.647240 6.244029 41 H 4.187487 4.578699 4.923092 10.697840 4.595472 42 H 7.121457 6.255960 8.280707 14.914977 7.129191 43 H 6.711339 6.091823 7.452587 14.704128 6.973311 44 H 3.263087 3.954703 4.085541 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986857 2.989969 9.638035 6.684665 47 H 6.643143 7.932922 3.470416 10.546625 7.753333 48 H 6.086296 6.954978 4.179104 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214748 4.789590 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396080 8.971877 8.927517 8.919751 9.263264 20 C 7.401571 5.369088 5.282514 4.933461 5.478184 21 C 8.388047 6.411981 6.528073 6.146230 6.768953 22 C 9.270433 7.492052 7.594608 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934185 24 C 8.395116 6.839695 6.597518 6.598951 6.872903 25 C 7.416454 5.641255 5.342359 5.236998 5.562460 26 C 3.319594 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926048 34 H 4.417116 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876875 4.951728 5.671584 37 H 8.626630 6.565115 6.820524 6.312857 7.046650 38 H 10.105396 8.352784 8.556144 8.275192 8.863439 39 H 8.648275 7.296832 6.938611 7.074619 7.214776 40 H 6.871321 5.155310 4.626808 4.613649 4.791257 41 H 4.049919 3.829037 2.726348 3.862652 3.817547 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779104 7.959120 7.076888 8.932430 7.177200 33 H 5.731346 7.622687 7.225766 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379325 5.139142 5.008471 9.884915 6.130421 45 H 2.556995 3.927563 3.540471 8.132492 4.485901 46 H 2.766967 4.795895 4.187356 8.573591 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706806 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030518 7.921765 6.711708 27 C 8.697506 9.604558 9.358083 8.135720 7.051853 28 C 10.080747 10.987743 10.716414 9.471841 8.412638 29 C 10.846384 11.853060 11.707767 10.517477 9.376831 30 C 10.332221 11.439080 11.456817 10.361080 9.131163 31 C 8.978943 10.109830 10.189426 9.146402 7.884623 32 H 7.953402 8.405626 8.137998 7.374224 6.863401 33 H 9.106146 10.073642 10.139034 9.241101 8.182295 34 H 5.102327 5.998085 5.845658 4.729274 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039201 8.661639 7.387511 6.404976 42 H 11.923427 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324733 11.274525 10.011886 44 H 7.094912 8.253655 8.566949 7.790846 6.554482 45 H 5.426256 6.526761 6.825527 6.107166 4.917448 46 H 6.440460 7.428089 7.307349 6.150500 4.919905 47 H 6.779513 7.936380 8.091956 7.127337 5.814937 48 H 7.831840 8.934885 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433241 7.194577 7.204486 33 H 3.176299 3.711920 4.125840 4.112280 3.624219 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340564 9.143428 10.514074 11.166311 10.527653 38 H 10.055267 10.628572 12.014136 12.850200 12.390110 39 H 8.143797 8.172690 9.454045 10.591835 10.577458 40 H 5.892823 6.116295 7.454052 8.466900 8.313153 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666371 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469432 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993954 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861266 8.764087 8.543511 5.214778 5.207965 37 H 9.150611 8.408801 9.278404 5.630680 6.818239 38 H 11.044607 9.160876 10.911474 7.021573 8.942623 39 H 9.440486 7.427987 9.520408 5.018694 8.083992 40 H 7.126382 6.498622 7.599716 2.751421 5.630538 41 H 3.369672 5.279329 4.275075 3.172779 4.523959 42 H 3.390752 7.975449 4.879346 6.933501 6.066877 43 H 2.136528 7.992426 4.119444 6.556798 4.579391 44 H 2.813771 5.156423 2.672528 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427926 6.272343 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803412 10.084941 7.322885 5.424661 42 H 11.096203 12.249351 13.921518 11.566318 9.484676 43 H 9.735218 11.177711 13.144227 11.542895 9.235254 44 H 6.029993 7.106918 9.060895 8.306000 6.113334 45 H 4.832897 5.529017 7.345022 6.678310 4.606747 46 H 5.806810 6.876037 8.452960 6.377220 4.041441 47 H 5.372150 6.964944 8.865017 7.546036 5.158691 48 H 6.702961 8.111827 9.923884 8.087065 5.702578 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390180 6.053972 4.766584 4.410883 47 H 4.896053 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524485073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000024 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2368 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2970 2793. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000074 0.000000753 0.000000458 2 9 0.000000367 0.000001122 0.000000683 3 9 -0.000000481 0.000000258 -0.000000174 4 8 -0.000000100 -0.000000105 -0.000000150 5 7 0.000000668 -0.000000264 0.000000445 6 7 0.000000745 -0.000000563 0.000000120 7 7 0.000001332 -0.000000591 0.000000437 8 7 -0.000000111 0.000000090 -0.000000154 9 7 -0.000000397 -0.000002106 -0.000001187 10 6 0.000000994 -0.000000742 0.000000058 11 6 0.000000917 -0.000000231 0.000000451 12 6 0.000000598 0.000000233 0.000000331 13 6 -0.000000030 0.000000355 0.000000180 14 6 -0.000000217 0.000000607 0.000000187 15 6 -0.000000736 0.000000901 0.000000022 16 6 -0.000000221 0.000000518 0.000000181 17 6 -0.000000083 0.000000385 0.000000101 18 6 -0.000000162 -0.000000021 -0.000000019 19 6 -0.000000399 -0.000001699 -0.000001044 20 6 -0.000000167 -0.000000462 -0.000000379 21 6 -0.000000031 -0.000000623 -0.000000258 22 6 -0.000000050 -0.000001065 -0.000000514 23 6 -0.000000242 -0.000001353 -0.000000739 24 6 -0.000000448 -0.000001157 -0.000000729 25 6 -0.000000412 -0.000000714 -0.000000588 26 6 -0.000000044 0.000000519 0.000000204 27 6 -0.000000239 0.000000288 0.000000015 28 6 -0.000000384 0.000000540 0.000000043 29 6 -0.000000130 0.000000863 0.000000321 30 6 0.000000051 0.000001087 0.000000592 31 6 0.000000044 0.000000953 0.000000459 32 1 0.000001083 -0.000001220 0.000000034 33 1 0.000000939 0.000000218 0.000000566 34 1 -0.000000188 -0.000000161 -0.000000128 35 1 -0.000000031 0.000000999 0.000000435 36 1 0.000000031 0.000000356 0.000000173 37 1 0.000000176 -0.000000437 -0.000000088 38 1 0.000000055 -0.000001159 -0.000000500 39 1 -0.000000641 -0.000001366 -0.000000991 40 1 -0.000000524 -0.000000625 -0.000000576 41 1 -0.000000388 -0.000000001 -0.000000188 42 1 -0.000000214 0.000001016 0.000000355 43 1 0.000000181 0.000001409 0.000000742 44 1 0.000000693 0.000000490 0.000000632 45 1 0.000000576 0.000000068 0.000000321 46 1 -0.000000848 0.000000546 -0.000000208 47 1 -0.000000849 0.000001082 0.000000027 48 1 -0.000000756 0.000001007 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000032 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= -2.55D-11 DEPred=-1.74D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00258 0.00306 0.00402 0.00505 Eigenvalues --- 0.00799 0.00944 0.01197 0.01428 0.01625 Eigenvalues --- 0.01799 0.01922 0.02039 0.02069 0.02086 Eigenvalues --- 0.02128 0.02141 0.02167 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02242 0.02253 0.02267 0.02300 0.02399 Eigenvalues --- 0.02485 0.02507 0.03125 0.04631 0.04655 Eigenvalues --- 0.04908 0.05114 0.05457 0.05541 0.05582 Eigenvalues --- 0.05733 0.06006 0.06623 0.06733 0.07154 Eigenvalues --- 0.07428 0.08535 0.08577 0.09873 0.12619 Eigenvalues --- 0.15019 0.15562 0.15807 0.15887 0.15957 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16019 0.16118 0.16184 0.16889 0.18455 Eigenvalues --- 0.18914 0.19332 0.20758 0.22012 0.22115 Eigenvalues --- 0.22374 0.22966 0.23091 0.23384 0.23897 Eigenvalues --- 0.24014 0.24596 0.24780 0.24862 0.24971 Eigenvalues --- 0.25085 0.25144 0.25817 0.26159 0.26750 Eigenvalues --- 0.27466 0.29391 0.29436 0.29649 0.31194 Eigenvalues --- 0.32469 0.33442 0.34438 0.34486 0.34521 Eigenvalues --- 0.34591 0.34691 0.34817 0.35323 0.35352 Eigenvalues --- 0.35415 0.35447 0.35475 0.35493 0.35609 Eigenvalues --- 0.35690 0.35963 0.36029 0.36383 0.36869 Eigenvalues --- 0.39802 0.40326 0.40938 0.41787 0.42336 Eigenvalues --- 0.42882 0.44172 0.45364 0.45742 0.46558 Eigenvalues --- 0.46784 0.46816 0.47456 0.47559 0.47954 Eigenvalues --- 0.48077 0.48388 0.49154 0.50626 0.51456 Eigenvalues --- 0.52221 0.53681 0.54145 0.56096 0.59254 Eigenvalues --- 0.63494 0.67589 1.25991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.95182628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87345125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 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A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00001 -0.00001 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00001 -0.00001 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00001 -0.00001 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00001 -0.00001 -1.13757 D37 0.97682 -0.00000 0.00000 -0.00001 -0.00001 0.97682 D38 3.09100 -0.00000 0.00000 -0.00001 -0.00001 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07122 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 -0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D47 -1.08139 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.678054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392322 9.343745 -0.040618 4 8 0 1.083738 8.428031 4.481594 5 7 0 1.110681 11.215302 5.090258 6 7 0 2.126699 10.941882 5.936929 7 7 0 2.679306 12.653603 4.564461 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039812 11.829187 5.581828 11 6 0 1.457620 12.233498 4.281782 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352617 8.344860 4.380030 15 6 0 -1.370229 7.119804 3.456188 16 6 0 -1.475517 7.895926 5.810565 17 6 0 -2.183674 7.277717 8.054574 18 6 0 -0.864121 7.030265 7.772278 19 6 0 2.981149 4.681233 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110666 6.362364 10.063644 22 6 0 0.819961 5.786405 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265798 5.345156 9.011983 25 6 0 1.325333 5.920526 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303899 9.708456 0.660224 29 6 0 0.340393 10.492295 0.044440 30 6 0 -0.778141 10.860162 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886355 6.081052 33 1 0 0.798230 12.634422 3.524721 34 1 0 0.897259 7.979436 5.330463 35 1 0 -2.210777 8.980025 4.144365 36 1 0 -2.733867 7.070139 8.961170 37 1 0 -1.020750 6.775652 10.485742 38 1 0 0.630745 5.739033 11.979689 39 1 0 3.190681 4.948102 8.607400 40 1 0 1.513778 5.969375 7.105203 41 1 0 1.961272 8.671027 2.422526 42 1 0 0.463673 10.805037 -0.986294 43 1 0 -1.564409 11.471547 0.356838 44 1 0 -0.941923 11.087661 4.836914 45 1 0 -0.251067 10.115331 6.147007 46 1 0 -0.490833 6.496992 3.635826 47 1 0 -2.265878 6.520286 3.637773 48 1 0 -1.371854 7.427841 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447384 3.883069 5.609921 2.853082 0.000000 6 N 5.940217 5.185096 6.193195 3.086295 1.350519 7 N 7.633313 5.323911 5.678404 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349135 12.699269 13.139699 9.010129 10.180069 10 C 7.220189 5.842971 6.181307 4.074875 2.083277 11 C 6.595774 4.016531 5.282752 3.829007 1.345632 12 C 4.088686 3.015227 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928281 18 C 2.543190 6.359245 8.774848 4.071426 5.348608 19 C 8.188744 11.582809 12.240490 7.975550 9.180425 20 C 3.982807 7.642869 9.471024 4.747996 6.061510 21 C 4.699171 8.734757 10.828190 6.070656 7.055300 22 C 6.073735 9.959971 11.623378 6.957538 7.966095 23 C 6.764584 10.225696 11.202767 6.762265 8.013317 24 C 6.297178 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961042 4.468039 6.129964 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800116 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008385 6.917923 6.820405 4.797003 3.125481 33 H 6.775814 3.409993 5.106987 4.323292 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257894 10.605624 6.040246 6.851779 37 H 4.423350 8.746781 11.359947 6.573357 7.305117 38 H 6.769946 10.822347 12.672209 7.978556 8.813859 39 H 7.122434 9.754826 9.733821 5.794083 7.481609 40 H 4.926479 7.376918 7.951161 3.621222 5.634025 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150135 2.316542 6.160255 3.362021 2.072115 45 H 3.497723 3.846417 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463407 4.388635 6.572770 3.946068 5.962720 48 H 4.611386 3.467148 4.882057 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454158 6.447361 0.000000 9 N 9.196289 11.292782 7.632421 0.000000 10 C 1.321811 1.358183 5.751504 9.978777 0.000000 11 C 2.203509 1.322465 5.677495 11.358538 2.087324 12 C 2.435165 3.603378 3.376509 10.048972 3.474087 13 C 3.297625 4.423123 2.970254 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733960 15 C 5.743767 6.946218 3.172090 10.364850 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040681 8.045471 2.306748 7.760500 7.356301 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263153 10.416511 6.486573 1.163234 9.130082 20 C 5.645787 7.885272 2.462908 5.393073 6.872468 21 C 6.558015 8.809350 3.732675 4.832399 7.739402 22 C 7.283210 9.534996 4.877866 3.510335 8.358321 23 C 7.209294 9.425719 5.089825 2.592202 8.194206 24 C 6.387382 8.565328 4.252131 3.510752 7.376159 25 C 5.554344 7.757595 2.871243 4.833405 6.675293 26 C 4.022043 4.382243 4.426712 11.344536 4.658224 27 C 4.395706 4.503182 5.181387 11.507769 4.786478 28 C 5.481054 5.080227 6.530860 12.820561 5.633212 29 C 6.173690 5.529228 7.207713 13.914084 6.303714 30 C 5.914339 5.426695 6.690327 13.789428 6.206298 31 C 4.907501 4.872137 5.365872 12.571369 5.432727 32 H 2.101094 2.151207 6.372867 9.687440 1.081956 33 H 3.232378 2.149390 6.170391 12.301046 3.147187 34 H 3.264262 5.060661 1.905896 8.162668 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209986 37 H 6.924999 9.127009 4.073596 5.635910 8.128638 38 H 8.113105 10.343766 5.835925 3.493380 9.155666 39 H 6.647472 8.716743 4.891950 3.494457 7.518390 40 H 5.144547 7.245187 2.525589 5.647239 6.243945 41 H 4.187503 4.578687 4.923090 10.697835 4.595478 42 H 7.121474 6.255966 8.280706 14.914973 7.129207 43 H 6.711351 6.091836 7.452588 14.704125 6.973326 44 H 3.263085 3.954707 4.085545 10.978413 4.118128 45 H 2.526082 4.187406 2.767280 9.223269 3.753215 46 H 5.648327 6.986846 2.989974 9.638043 6.684661 47 H 6.643144 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179108 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214759 4.789600 4.817590 3.915574 4.672450 18 C 6.681893 4.387863 4.269908 3.670713 4.346585 19 C 10.396058 8.971873 8.927515 8.919752 9.263270 20 C 7.401563 5.369090 5.282514 4.933461 5.478186 21 C 8.388067 6.412002 6.528085 6.146234 6.768951 22 C 9.270445 7.492068 7.594617 7.344522 7.885111 23 C 9.277129 7.683346 7.628589 7.543235 7.934190 24 C 8.395071 6.839675 6.597506 6.598949 6.872913 25 C 7.416411 5.641234 5.342345 5.236996 5.562470 26 C 3.319587 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417595 4.729976 3.809727 4.770056 4.655050 29 C 4.715406 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643813 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131759 5.747490 5.876879 4.951727 5.671579 37 H 8.626675 6.565153 6.820545 6.312865 7.046645 38 H 10.105423 8.352809 8.556158 8.275196 8.863437 39 H 8.648206 7.296799 6.938590 7.074615 7.214789 40 H 6.871252 5.155270 4.626782 4.613644 4.791273 41 H 4.049901 3.829037 2.726348 3.862650 3.817544 42 H 5.548067 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081147 4.701149 5.099716 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883201 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722638 3.028464 2.502827 3.717663 1.403255 22 C 5.979250 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206758 4.270214 1.428967 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235855 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224672 7.967878 12.730213 9.097205 31 C 4.534457 6.863062 6.616155 11.491183 7.769879 32 H 6.779096 7.959114 7.076874 8.932389 7.177178 33 H 5.731349 7.622703 7.225769 11.308414 8.093554 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896695 42 H 7.643342 10.059210 9.629358 13.923133 10.616100 43 H 6.521971 8.787880 8.672033 13.626735 9.876212 44 H 3.379333 5.139158 5.008481 9.884915 6.130427 45 H 2.556996 3.927573 3.540477 8.132491 4.485905 46 H 2.766967 4.795891 4.187357 8.573599 5.083721 47 H 2.690368 4.482029 4.395354 9.436031 5.582103 48 H 3.436368 5.706802 5.403095 10.241343 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030516 7.921753 6.711695 27 C 8.697515 9.604565 9.358080 8.135706 7.051839 28 C 10.080756 10.987750 10.716411 9.471828 8.412625 29 C 10.846393 11.853068 11.707764 10.517464 9.376819 30 C 10.332232 11.439088 11.456815 10.361069 9.131152 31 C 8.978954 10.109838 10.189425 9.146391 7.884611 32 H 7.953408 8.405624 8.137962 7.374157 6.863339 33 H 9.106170 10.073657 10.139021 9.241061 8.182258 34 H 5.102336 5.998092 5.845656 4.729262 3.534884 35 H 6.804446 8.074368 8.403125 7.546238 6.171275 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661636 7.387496 6.404961 42 H 11.923437 12.918997 12.744599 11.533581 10.414946 43 H 11.065225 12.224279 12.324732 11.274515 10.011876 44 H 7.094937 8.253674 8.566950 7.790830 6.554466 45 H 5.426280 6.526780 6.825528 6.107149 4.917429 46 H 6.440458 7.428089 7.307356 6.150512 4.919918 47 H 6.779506 7.936375 8.091962 7.127352 5.814952 48 H 7.831840 8.934886 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194597 7.204504 33 H 3.176283 3.711893 4.125812 4.112260 3.624210 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600519 10.033459 9.220988 37 H 8.340585 9.143446 10.514092 11.166331 10.527673 38 H 10.055281 10.628585 12.014148 12.850214 12.390124 39 H 8.143776 8.172668 9.454022 10.591813 10.577438 40 H 5.892798 6.116268 7.454028 8.466878 8.313132 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926181 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044010 4.993937 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543532 5.214779 5.207965 37 H 9.150633 8.408834 9.278453 5.630697 6.818247 38 H 11.044621 9.160892 10.911505 7.021584 8.942628 39 H 9.440467 7.427891 9.520345 5.018674 8.083986 40 H 7.126360 6.498533 7.599652 2.751389 5.630532 41 H 3.369672 5.279341 4.275044 3.172778 4.523959 42 H 3.390752 7.975471 4.879327 6.933501 6.066878 43 H 2.136528 7.992444 4.119444 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427924 6.272327 2.645040 3.063049 47 H 4.425812 8.602358 6.839898 3.872952 2.511968 48 H 3.061887 7.887110 5.750240 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312101 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803428 10.084952 7.322861 5.424633 42 H 11.096204 12.249370 13.921531 11.566297 9.484654 43 H 9.735222 11.177732 13.144242 11.542876 9.235235 44 H 6.030011 7.106961 9.060924 8.305972 6.113302 45 H 4.832908 5.529059 7.345050 6.678280 4.606709 46 H 5.806805 6.876031 8.452958 6.377237 4.041463 47 H 5.372141 6.964928 8.865007 7.546058 5.158718 48 H 6.702956 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997110 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904254 4.824942 48 H 3.557451 5.127818 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527308956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3305 3039. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3329 1969. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000048 0.000000817 0.000000341 2 9 0.000000305 0.000001140 0.000000700 3 9 -0.000000533 0.000000287 -0.000000157 4 8 -0.000000189 -0.000000040 -0.000000186 5 7 0.000000867 -0.000000061 0.000000230 6 7 0.000000843 -0.000000669 0.000000212 7 7 0.000000953 -0.000000532 0.000000203 8 7 -0.000000288 0.000000078 -0.000000021 9 7 -0.000000414 -0.000002099 -0.000001200 10 6 0.000000993 -0.000000964 0.000000258 11 6 0.000000928 -0.000000091 0.000000482 12 6 0.000000534 0.000000121 0.000000367 13 6 0.000000084 0.000000381 0.000000151 14 6 -0.000000201 0.000000668 0.000000218 15 6 -0.000000687 0.000000818 0.000000011 16 6 -0.000000078 0.000000475 0.000000137 17 6 0.000000047 0.000000342 0.000000126 18 6 -0.000000087 -0.000000047 -0.000000052 19 6 -0.000000276 -0.000001791 -0.000000933 20 6 -0.000000194 -0.000000446 -0.000000295 21 6 0.000000009 -0.000000611 -0.000000345 22 6 -0.000000061 -0.000001017 -0.000000527 23 6 -0.000000366 -0.000001278 -0.000000784 24 6 -0.000000502 -0.000001158 -0.000000855 25 6 -0.000000406 -0.000000763 -0.000000529 26 6 -0.000000023 0.000000516 0.000000232 27 6 -0.000000257 0.000000319 -0.000000000 28 6 -0.000000301 0.000000466 0.000000092 29 6 -0.000000162 0.000000896 0.000000305 30 6 0.000000054 0.000001105 0.000000517 31 6 0.000000114 0.000000920 0.000000499 32 1 0.000001141 -0.000001197 0.000000049 33 1 0.000001014 0.000000155 0.000000654 34 1 -0.000000204 -0.000000162 -0.000000114 35 1 -0.000000055 0.000000996 0.000000426 36 1 0.000000061 0.000000345 0.000000215 37 1 0.000000171 -0.000000392 -0.000000094 38 1 0.000000081 -0.000001151 -0.000000493 39 1 -0.000000643 -0.000001393 -0.000000974 40 1 -0.000000554 -0.000000637 -0.000000584 41 1 -0.000000385 0.000000014 -0.000000210 42 1 -0.000000209 0.000001012 0.000000356 43 1 0.000000172 0.000001408 0.000000749 44 1 0.000000686 0.000000487 0.000000573 45 1 0.000000573 0.000000077 0.000000365 46 1 -0.000000880 0.000000556 -0.000000221 47 1 -0.000000870 0.000001079 0.000000037 48 1 -0.000000760 0.000001020 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000031 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 DE= 5.00D-11 DEPred=-8.68D-12 R=-5.76D+00 Trust test=-5.76D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00265 0.00304 0.00402 0.00489 Eigenvalues --- 0.00802 0.00947 0.01205 0.01425 0.01626 Eigenvalues --- 0.01798 0.01922 0.02039 0.02069 0.02086 Eigenvalues --- 0.02128 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02233 Eigenvalues --- 0.02242 0.02253 0.02267 0.02300 0.02400 Eigenvalues --- 0.02485 0.02508 0.03127 0.04630 0.04658 Eigenvalues --- 0.04925 0.05118 0.05453 0.05541 0.05583 Eigenvalues --- 0.05725 0.06023 0.06644 0.06732 0.07153 Eigenvalues --- 0.07428 0.08539 0.08575 0.09882 0.12620 Eigenvalues --- 0.15036 0.15568 0.15814 0.15889 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16120 0.16183 0.16883 0.18494 Eigenvalues --- 0.18934 0.19327 0.20793 0.22015 0.22155 Eigenvalues --- 0.22407 0.22967 0.23118 0.23378 0.23895 Eigenvalues --- 0.24013 0.24593 0.24782 0.24864 0.24970 Eigenvalues --- 0.25086 0.25141 0.25814 0.26165 0.26742 Eigenvalues --- 0.27470 0.29383 0.29436 0.29650 0.31191 Eigenvalues --- 0.32476 0.33437 0.34446 0.34493 0.34522 Eigenvalues --- 0.34602 0.34691 0.34818 0.35325 0.35360 Eigenvalues --- 0.35415 0.35447 0.35475 0.35492 0.35617 Eigenvalues --- 0.35692 0.35963 0.36018 0.36383 0.36874 Eigenvalues --- 0.39808 0.40336 0.40974 0.41793 0.42337 Eigenvalues --- 0.42892 0.44186 0.45366 0.45767 0.46553 Eigenvalues --- 0.46805 0.46817 0.47463 0.47553 0.47951 Eigenvalues --- 0.48079 0.48377 0.49177 0.50645 0.51491 Eigenvalues --- 0.52249 0.53687 0.54147 0.56088 0.59272 Eigenvalues --- 0.63490 0.67613 1.26013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.70923158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84382305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 -0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00001 0.00001 2.58366 D16 0.54527 0.00000 0.00000 0.00001 0.00001 0.54528 D17 1.55609 0.00000 0.00000 0.00001 0.00001 1.55611 D18 -0.59004 0.00000 0.00000 0.00002 0.00002 -0.59003 D19 -2.62842 0.00000 0.00000 0.00002 0.00002 -2.62841 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 -0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 0.00000 0.00000 -0.00000 -0.00000 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0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.357482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343755 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936916 7 7 0 2.679282 12.653628 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199172 11.971753 10 6 0 3.039804 11.829204 5.581818 11 6 0 1.457597 12.233516 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277724 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681219 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819974 5.786431 10.912739 23 6 0 2.016238 5.273100 10.389649 24 6 0 2.265779 5.345115 9.011978 25 6 0 1.325317 5.920490 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886374 6.081035 33 1 0 0.798197 12.634443 3.524739 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733861 7.070150 8.961173 37 1 0 -1.020721 6.775710 10.485748 38 1 0 0.630769 5.739084 11.979697 39 1 0 3.190649 4.948034 8.607393 40 1 0 1.513751 5.969316 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463679 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087653 4.836918 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496987 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447375 3.883064 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193177 3.086292 1.350519 7 N 7.633302 5.323900 5.678409 4.517554 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139703 9.010132 10.180084 10 C 7.220185 5.842962 6.181295 4.074880 2.083277 11 C 6.595760 4.016523 5.282766 3.829022 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188743 11.582811 12.240494 7.975552 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828182 6.070646 7.055283 22 C 6.073735 9.959963 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202770 6.762266 8.013328 24 C 6.297176 9.316251 9.897199 5.605885 7.153552 25 C 4.981850 7.996990 8.961054 4.468054 6.129998 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820386 4.797005 3.125481 33 H 6.775794 3.409983 5.107017 4.323310 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257888 10.605625 6.040244 6.851771 37 H 4.423352 8.746761 11.359932 6.573339 7.305079 38 H 6.769947 10.822333 12.672198 7.978543 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481660 40 H 4.926476 7.376936 7.951184 3.621252 5.634081 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150117 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447372 0.000000 9 N 9.196311 11.292814 7.632421 0.000000 10 C 1.321811 1.358183 5.751516 9.978809 0.000000 11 C 2.203509 1.322465 5.677503 11.358560 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364844 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040683 8.045466 2.306748 7.760499 7.356301 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263174 10.416539 6.486573 1.163234 9.130111 20 C 5.645798 7.885284 2.462908 5.393072 6.872483 21 C 6.558004 8.809335 3.732672 4.832399 7.739392 22 C 7.283204 9.534989 4.877864 3.510335 8.358317 23 C 7.209312 9.425743 5.089825 2.592202 8.194232 24 C 6.387425 8.565380 4.252132 3.510752 7.376213 25 C 5.554386 7.757643 2.871245 4.833405 6.675344 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395691 4.503187 5.181388 11.507772 4.786469 28 C 5.481039 5.080229 6.530861 12.820565 5.633200 29 C 6.173675 5.529224 7.207713 13.914087 6.303700 30 C 5.914327 5.426687 6.690327 13.789431 6.206285 31 C 4.907492 4.872130 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372882 9.687480 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264266 5.060676 1.905897 8.162670 4.412980 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910972 8.933555 3.350827 7.717498 8.209985 37 H 6.924966 9.126968 4.073590 5.635911 8.128603 38 H 8.113086 10.343743 5.835922 3.493380 9.155647 39 H 6.647533 8.716820 4.891954 3.494457 7.518468 40 H 5.144613 7.245262 2.525594 5.647240 6.244022 41 H 4.187488 4.578698 4.923092 10.697839 4.595472 42 H 7.121459 6.255961 8.280707 14.914977 7.129192 43 H 6.711340 6.091824 7.452587 14.704127 6.973312 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986856 2.989970 9.638035 6.684664 47 H 6.643143 7.932922 3.470416 10.546626 7.753332 48 H 6.086297 6.954978 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396078 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411982 6.528074 6.146231 6.768953 22 C 9.270434 7.492053 7.594608 7.344519 7.885111 23 C 9.277145 7.683348 7.628590 7.543234 7.934185 24 C 8.395112 6.839693 6.597517 6.598951 6.872904 25 C 7.416450 5.641253 5.342358 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125926 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876875 4.951728 5.671584 37 H 8.626633 6.565118 6.820526 6.312858 7.046650 38 H 10.105398 8.352785 8.556145 8.275192 8.863439 39 H 8.648269 7.296830 6.938609 7.074618 7.214777 40 H 6.871315 5.155307 4.626806 4.613649 4.791258 41 H 4.049917 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076886 8.932426 7.177198 33 H 5.731346 7.622688 7.225766 11.308430 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583013 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139143 5.008472 9.884915 6.130421 45 H 2.556995 3.927563 3.540471 8.132491 4.485901 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482036 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030517 7.921764 6.711707 27 C 8.697506 9.604558 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439080 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953402 8.405625 8.137994 7.374218 6.863395 33 H 9.106148 10.073642 10.139033 9.241097 8.182292 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094914 8.253657 8.566949 7.790844 6.554480 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150500 4.919906 47 H 6.779513 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614248 6.433243 7.194579 7.204488 33 H 3.176298 3.711918 4.125838 4.112278 3.624218 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014136 12.850201 12.390111 39 H 8.143796 8.172688 9.454043 10.591833 10.577456 40 H 5.892821 6.116292 7.454051 8.466898 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044019 4.993953 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543512 5.214778 5.207965 37 H 9.150613 8.408803 9.278408 5.630681 6.818240 38 H 11.044608 9.160876 10.911476 7.021573 8.942624 39 H 9.440485 7.427979 9.520403 5.018692 8.083991 40 H 7.126380 6.498615 7.599711 2.751419 5.630537 41 H 3.369672 5.279330 4.275072 3.172779 4.523959 42 H 3.390752 7.975451 4.879345 6.933501 6.066877 43 H 2.136528 7.992428 4.119445 6.556798 4.579391 44 H 2.813771 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803413 10.084941 7.322883 5.424659 42 H 11.096203 12.249352 13.921519 11.566316 9.484674 43 H 9.735218 11.177712 13.144228 11.542893 9.235253 44 H 6.029995 7.106922 9.060897 8.305998 6.113332 45 H 4.832897 5.529020 7.345024 6.678307 4.606745 46 H 5.806809 6.876037 8.452960 6.377221 4.041443 47 H 5.372150 6.964943 8.865016 7.546037 5.158693 48 H 6.702961 8.111827 9.923883 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524970697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2449 2234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3591 3404. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000027 0.000000767 0.000000427 2 9 0.000000352 0.000001131 0.000000688 3 9 -0.000000493 0.000000262 -0.000000168 4 8 -0.000000131 -0.000000089 -0.000000135 5 7 0.000000723 -0.000000261 0.000000446 6 7 0.000000712 -0.000000530 0.000000064 7 7 0.000001311 -0.000000528 0.000000371 8 7 -0.000000173 0.000000088 -0.000000091 9 7 -0.000000448 -0.000002073 -0.000001233 10 6 0.000000995 -0.000000826 0.000000146 11 6 0.000000902 -0.000000266 0.000000481 12 6 0.000000601 0.000000236 0.000000354 13 6 -0.000000008 0.000000358 0.000000178 14 6 -0.000000215 0.000000642 0.000000178 15 6 -0.000000719 0.000000879 0.000000016 16 6 -0.000000152 0.000000493 0.000000189 17 6 -0.000000037 0.000000353 0.000000141 18 6 -0.000000131 -0.000000005 -0.000000096 19 6 -0.000000147 -0.000001861 -0.000000816 20 6 -0.000000179 -0.000000467 -0.000000347 21 6 -0.000000032 -0.000000614 -0.000000317 22 6 -0.000000199 -0.000000998 -0.000000467 23 6 -0.000000335 -0.000001290 -0.000000820 24 6 -0.000000434 -0.000001141 -0.000000905 25 6 -0.000000461 -0.000000697 -0.000000582 26 6 -0.000000045 0.000000515 0.000000212 27 6 -0.000000252 0.000000296 0.000000016 28 6 -0.000000358 0.000000521 0.000000046 29 6 -0.000000143 0.000000871 0.000000319 30 6 0.000000047 0.000001092 0.000000579 31 6 0.000000070 0.000000939 0.000000466 32 1 0.000001092 -0.000001206 0.000000027 33 1 0.000000952 0.000000211 0.000000563 34 1 -0.000000181 -0.000000159 -0.000000145 35 1 -0.000000040 0.000000994 0.000000433 36 1 0.000000035 0.000000357 0.000000172 37 1 0.000000180 -0.000000447 -0.000000090 38 1 0.000000069 -0.000001180 -0.000000474 39 1 -0.000000608 -0.000001370 -0.000000976 40 1 -0.000000520 -0.000000616 -0.000000563 41 1 -0.000000383 -0.000000001 -0.000000195 42 1 -0.000000213 0.000001015 0.000000355 43 1 0.000000182 0.000001409 0.000000743 44 1 0.000000687 0.000000490 0.000000621 45 1 0.000000573 0.000000066 0.000000317 46 1 -0.000000858 0.000000548 -0.000000210 47 1 -0.000000857 0.000001082 0.000000032 48 1 -0.000000758 0.000001011 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000040 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 94 DE= -2.77D-11 DEPred=-7.36D-12 R= 3.77D+00 Trust test= 3.77D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00255 0.00307 0.00402 0.00513 Eigenvalues --- 0.00798 0.00942 0.01192 0.01429 0.01625 Eigenvalues --- 0.01799 0.01922 0.02038 0.02069 0.02086 Eigenvalues --- 0.02129 0.02141 0.02167 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02242 0.02253 0.02267 0.02300 0.02398 Eigenvalues --- 0.02485 0.02507 0.03124 0.04632 0.04655 Eigenvalues --- 0.04901 0.05115 0.05458 0.05542 0.05581 Eigenvalues --- 0.05740 0.06000 0.06615 0.06732 0.07158 Eigenvalues --- 0.07429 0.08537 0.08578 0.09869 0.12625 Eigenvalues --- 0.15039 0.15558 0.15810 0.15891 0.15957 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16019 0.16119 0.16187 0.16891 0.18438 Eigenvalues --- 0.18916 0.19329 0.20773 0.22009 0.22097 Eigenvalues --- 0.22353 0.22966 0.23091 0.23386 0.23898 Eigenvalues --- 0.24011 0.24590 0.24780 0.24864 0.24970 Eigenvalues --- 0.25085 0.25144 0.25817 0.26161 0.26756 Eigenvalues --- 0.27470 0.29397 0.29435 0.29651 0.31195 Eigenvalues --- 0.32467 0.33443 0.34437 0.34484 0.34520 Eigenvalues --- 0.34587 0.34691 0.34817 0.35324 0.35354 Eigenvalues --- 0.35415 0.35447 0.35476 0.35492 0.35612 Eigenvalues --- 0.35691 0.35963 0.36026 0.36379 0.36883 Eigenvalues --- 0.39800 0.40334 0.41028 0.41807 0.42332 Eigenvalues --- 0.42882 0.44170 0.45367 0.45673 0.46544 Eigenvalues --- 0.46787 0.46816 0.47466 0.47554 0.47953 Eigenvalues --- 0.48077 0.48390 0.49151 0.50625 0.51441 Eigenvalues --- 0.52210 0.53678 0.54142 0.56096 0.59260 Eigenvalues --- 0.63516 0.67590 1.26014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.29478949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87186711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.476488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699718 2 9 0 -1.992311 10.817552 2.789944 3 9 0 2.392317 9.343740 -0.040620 4 8 0 1.083737 8.428032 4.481593 5 7 0 1.110684 11.215301 5.090258 6 7 0 2.126698 10.941882 5.936933 7 7 0 2.679315 12.653595 4.564459 8 7 0 -0.489482 7.380067 6.492421 9 7 0 3.766432 4.199193 11.971755 10 6 0 3.039816 11.829183 5.581831 11 6 0 1.457629 12.233492 4.281778 12 6 0 -0.109578 10.439137 5.114531 13 6 0 -0.053060 9.196332 4.183066 14 6 0 -1.352618 8.344862 4.380032 15 6 0 -1.370232 7.119807 3.456189 16 6 0 -1.475517 7.895928 5.810566 17 6 0 -2.183675 7.277715 8.054574 18 6 0 -0.864121 7.030265 7.772279 19 6 0 2.981151 4.681236 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110673 6.362351 10.063643 22 6 0 0.819955 5.786393 10.912733 23 6 0 2.016244 5.273111 10.389650 24 6 0 2.265805 5.345172 9.011985 25 6 0 1.325340 5.920541 8.171776 26 6 0 0.072412 9.645730 2.731194 27 6 0 1.188934 9.284080 1.975296 28 6 0 1.303895 9.708453 0.660222 29 6 0 0.340390 10.492293 0.044438 30 6 0 -0.778142 10.860162 0.785750 31 6 0 -0.891004 10.436041 2.100111 32 1 0 3.998009 11.886350 6.081058 33 1 0 0.798242 12.634415 3.524713 34 1 0 0.897258 7.979438 5.330463 35 1 0 -2.210778 8.980028 4.144367 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020763 6.775626 10.485739 38 1 0 0.630733 5.739009 11.979687 39 1 0 3.190694 4.948130 8.607404 40 1 0 1.513790 5.969400 7.105207 41 1 0 1.961269 8.671024 2.422524 42 1 0 0.463669 10.805034 -0.986296 43 1 0 -1.564410 11.471548 0.356838 44 1 0 -0.941920 11.087665 4.836913 45 1 0 -0.251067 10.115334 6.147006 46 1 0 -0.490837 6.496993 3.635826 47 1 0 -2.265882 6.520290 3.637775 48 1 0 -1.371858 7.427843 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447387 3.883070 5.609923 2.853080 0.000000 6 N 5.940217 5.185098 6.193202 3.086296 1.350518 7 N 7.633317 5.323914 5.678403 4.517535 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385842 9 N 9.349136 12.699270 13.139699 9.010130 10.180066 10 C 7.220190 5.842973 6.181313 4.074874 2.083277 11 C 6.595779 4.016534 5.282749 3.829001 1.345632 12 C 4.088690 3.015227 5.833949 2.422633 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715503 3.808436 5.597350 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346920 9.525771 4.976484 5.928284 18 C 2.543190 6.359247 8.774848 4.071426 5.348609 19 C 8.188745 11.582810 12.240491 7.975550 9.180423 20 C 3.982807 7.642870 9.471024 4.747997 6.061509 21 C 4.699171 8.734763 10.828193 6.070661 7.055309 22 C 6.073734 9.959975 11.623381 6.957542 7.966102 23 C 6.764584 10.225697 11.202767 6.762265 8.013315 24 C 6.297178 9.316238 9.897182 5.605868 7.153507 25 C 4.981852 7.996977 8.961037 4.468034 6.129952 26 C 5.268147 2.374805 3.627136 2.359971 3.017738 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844375 3.617332 2.353043 4.949958 5.155229 30 C 6.932241 2.343675 3.610296 4.800115 4.714083 31 C 5.611861 1.354363 4.068912 3.688246 3.681709 32 H 8.008385 6.917926 6.820414 4.797002 3.125481 33 H 6.775821 3.409995 5.106977 4.323284 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257896 10.605624 6.040247 6.851783 37 H 4.423350 8.746790 11.359955 6.573365 7.305135 38 H 6.769945 10.822353 12.672215 7.978562 8.813872 39 H 7.122435 9.754820 9.733813 5.794075 7.481590 40 H 4.926480 7.376911 7.951152 3.621210 5.634002 41 H 6.560884 4.513687 2.589484 2.251416 3.783337 42 H 8.877831 4.504662 2.597954 5.994367 6.124659 43 H 7.374782 2.555546 4.510125 5.769686 5.443074 44 H 4.150141 2.316542 6.160255 3.362021 2.072115 45 H 3.497727 3.846415 6.772707 2.720715 2.044752 46 H 4.208341 4.651577 5.471088 2.631257 5.190632 47 H 3.463403 4.388636 6.572768 3.946068 5.962720 48 H 4.611384 3.467148 4.882056 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447357 0.000000 9 N 9.196285 11.292775 7.632421 0.000000 10 C 1.321811 1.358183 5.751500 9.978769 0.000000 11 C 2.203508 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376509 10.048973 3.474086 13 C 3.297626 4.423121 2.970254 10.011173 4.295849 14 C 4.612385 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793018 16 C 4.719085 6.438231 1.305107 8.894050 5.992583 17 C 6.040681 8.045474 2.306748 7.760501 7.356301 18 C 5.254926 7.380237 1.378678 6.862404 6.562652 19 C 8.263149 10.416504 6.486574 1.163234 9.130074 20 C 5.645784 7.885269 2.462908 5.393073 6.872464 21 C 6.558023 8.809359 3.732676 4.832399 7.739410 22 C 7.283216 9.535003 4.877867 3.510336 8.358326 23 C 7.209289 9.425713 5.089825 2.592202 8.194199 24 C 6.387367 8.565310 4.252130 3.510752 7.376140 25 C 5.554328 7.757577 2.871241 4.833405 6.675275 26 C 4.022047 4.382243 4.426712 11.344536 4.658227 27 C 4.395711 4.503181 5.181386 11.507769 4.786482 28 C 5.481061 5.080227 6.530860 12.820562 5.633218 29 C 6.173696 5.529230 7.207712 13.914084 6.303720 30 C 5.914343 5.426698 6.690327 13.789429 6.206303 31 C 4.907505 4.872139 5.365872 12.571369 5.432730 32 H 2.101094 2.151207 6.372863 9.687430 1.081956 33 H 3.232378 2.149390 6.170389 12.301042 3.147187 34 H 3.264261 5.060656 1.905896 8.162668 4.412967 35 H 5.086833 6.130627 3.322062 10.947667 6.144325 36 H 6.910972 8.933568 3.350827 7.717502 8.209987 37 H 6.925015 9.127029 4.073598 5.635910 8.128656 38 H 8.113117 10.343780 5.835926 3.493380 9.155678 39 H 6.647448 8.716715 4.891949 3.494458 7.518361 40 H 5.144521 7.245158 2.525586 5.647240 6.243915 41 H 4.187509 4.578684 4.923089 10.697836 4.595481 42 H 7.121480 6.255969 8.280706 14.914974 7.129214 43 H 6.711355 6.091840 7.452588 14.704125 6.973331 44 H 3.263084 3.954708 4.085547 10.978415 4.118128 45 H 2.526080 4.187406 2.767280 9.223270 3.753213 46 H 5.648328 6.986843 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546635 7.753330 48 H 6.086304 6.954973 4.179108 11.326752 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522537 1.504352 2.481238 17 C 7.214763 4.789604 4.817591 3.915573 4.672448 18 C 6.681893 4.387866 4.269909 3.670713 4.346585 19 C 10.396054 8.971874 8.927516 8.919753 9.263272 20 C 7.401562 5.369092 5.282515 4.933462 5.478186 21 C 8.388077 6.412011 6.528090 6.146236 6.768949 22 C 9.270452 7.492076 7.594621 7.344524 7.885110 23 C 9.277126 7.683347 7.628589 7.543235 7.934191 24 C 8.395056 6.839669 6.597502 6.598949 6.872916 25 C 7.416397 5.641227 5.342341 5.236995 5.562473 26 C 3.319585 2.518513 1.525002 2.538037 2.997854 27 C 3.753810 3.588187 2.534659 3.622757 3.664212 28 C 4.417592 4.729976 3.809727 4.770056 4.655049 29 C 4.715405 5.090299 4.354601 5.125925 5.093126 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638135 7.643813 33 H 1.081053 2.858480 3.602576 4.874221 5.926034 34 H 4.417096 2.666545 1.923657 2.469575 3.064863 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131765 5.747494 5.876880 4.951727 5.671576 37 H 8.626695 6.565169 6.820554 6.312867 7.046642 38 H 10.105437 8.352821 8.556165 8.275198 8.863435 39 H 8.648183 7.296788 6.938583 7.074613 7.214794 40 H 6.871226 5.155255 4.626772 4.613642 4.791279 41 H 4.049896 3.829037 2.726348 3.862650 3.817543 42 H 5.548067 6.138614 5.438495 6.176473 6.056382 43 H 5.011829 5.081147 4.701149 5.099717 5.346151 44 H 2.716419 1.091080 2.189687 2.810761 4.223002 45 H 3.299290 1.091271 2.177345 2.733164 4.179260 46 H 6.092716 4.227578 2.788826 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740267 6.610841 5.699174 0.000000 20 C 3.597320 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028463 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327683 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247863 5.755891 10.289686 6.762627 27 C 4.871916 7.235856 6.549789 10.518401 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906218 9.546101 30 C 5.875525 8.224673 7.967878 12.730213 9.097206 31 C 4.534458 6.863064 6.616156 11.491183 7.769880 32 H 6.779094 7.959113 7.076871 8.932379 7.177173 33 H 5.731349 7.622709 7.225771 11.308410 8.093554 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741354 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634031 2.675963 3.408639 40 H 3.784648 4.035373 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751450 6.896695 42 H 7.643342 10.059211 9.629358 13.923133 10.616101 43 H 6.521971 8.787881 8.672033 13.626736 9.876212 44 H 3.379336 5.139164 5.008485 9.884916 6.130430 45 H 2.556997 3.927577 3.540480 8.132492 4.485907 46 H 2.766967 4.795889 4.187357 8.573601 5.083722 47 H 2.690367 4.482026 4.395353 9.436033 5.582103 48 H 3.436368 5.706800 5.403095 10.241345 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036100 9.076942 9.030516 7.921749 6.711691 27 C 8.697519 9.604569 9.358081 8.135702 7.051834 28 C 10.080760 10.987754 10.716411 9.471824 8.412620 29 C 10.846397 11.853072 11.707765 10.517460 9.376815 30 C 10.332236 11.439092 11.456816 10.361065 9.131148 31 C 8.978959 10.109843 10.189426 9.146387 7.884607 32 H 7.953415 8.405628 8.137953 7.374135 6.863318 33 H 9.106180 10.073665 10.139018 9.241048 8.182245 34 H 5.102341 5.998096 5.845657 4.729258 3.534879 35 H 6.804447 8.074369 8.403125 7.546237 6.171273 36 H 2.932160 4.252794 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246794 9.039211 8.661636 7.387492 6.404956 42 H 11.923441 12.919001 12.744599 11.533577 10.414942 43 H 11.065230 12.224284 12.324732 11.274511 10.011872 44 H 7.094947 8.253683 8.566952 7.790825 6.554460 45 H 5.426291 6.526789 6.825529 6.107143 4.917422 46 H 6.440456 7.428089 7.307358 6.150516 4.919922 47 H 6.779502 7.936372 8.091963 7.127357 5.814957 48 H 7.831839 8.934886 8.934872 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626035 5.614267 6.433269 7.194605 7.204510 33 H 3.176277 3.711883 4.125802 4.112253 3.624207 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340593 9.143454 10.514100 11.166338 10.527682 38 H 10.055287 10.628591 12.014155 12.850220 12.390131 39 H 8.143769 8.172660 9.454015 10.591806 10.577431 40 H 5.892789 6.116259 7.454019 8.466869 8.313124 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324177 3.653333 4.731676 5.436122 5.219456 47 H 4.007229 4.726323 5.636801 5.956638 5.402028 48 H 2.666368 3.192231 3.926180 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117032 4.163293 0.000000 34 H 4.434857 5.044007 4.993931 0.000000 35 H 2.835624 7.123659 4.774172 3.473888 0.000000 36 H 7.861271 8.764081 8.543539 5.214780 5.207965 37 H 9.150641 8.408851 9.278474 5.630705 6.818250 38 H 11.044628 9.160904 10.911519 7.021590 8.942630 39 H 9.440460 7.427858 9.520323 5.018667 8.083985 40 H 7.126352 6.498501 7.599629 2.751377 5.630529 41 H 3.369672 5.279346 4.275034 3.172778 4.523958 42 H 3.390752 7.975480 4.879321 6.933501 6.066878 43 H 2.136528 7.992450 4.119444 6.556798 4.579393 44 H 2.813768 5.156423 2.672540 3.645167 2.555730 45 H 4.109712 4.603856 3.784606 2.558798 3.023235 46 H 4.246722 7.427924 6.272321 2.645041 3.063049 47 H 4.425812 8.602357 6.839895 3.872952 2.511968 48 H 3.061887 7.887112 5.750235 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312094 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303054 4.960268 4.307108 0.000000 40 H 4.764327 4.301390 4.959176 2.472164 0.000000 41 H 8.207376 8.803436 10.084958 7.322853 5.424622 42 H 11.096205 12.249377 13.921538 11.566290 9.484646 43 H 9.735224 11.177740 13.144248 11.542870 9.235227 44 H 6.030017 7.106978 9.060936 8.305962 6.113289 45 H 4.832913 5.529076 7.345063 6.678269 4.606694 46 H 5.806802 6.876028 8.452956 6.377243 4.041471 47 H 5.372137 6.964921 8.865002 7.546066 5.158728 48 H 6.702954 8.111822 9.923882 8.087081 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771737 0.000000 46 H 3.494472 6.390173 6.053967 4.766587 4.410884 47 H 4.896049 6.869608 5.980934 4.904255 4.824941 48 H 3.557450 5.127817 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527261044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000022 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2275 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2797 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000801 0.000000354 2 9 0.000000293 0.000001139 0.000000705 3 9 -0.000000538 0.000000295 -0.000000159 4 8 -0.000000149 -0.000000048 -0.000000269 5 7 0.000000742 -0.000000092 0.000000161 6 7 0.000000973 -0.000000679 0.000000323 7 7 0.000000927 -0.000000634 0.000000260 8 7 -0.000000317 0.000000110 -0.000000112 9 7 -0.000000424 -0.000002092 -0.000001210 10 6 0.000000989 -0.000000890 0.000000172 11 6 0.000001041 0.000000030 0.000000508 12 6 0.000000492 0.000000041 0.000000348 13 6 0.000000089 0.000000418 0.000000142 14 6 -0.000000211 0.000000648 0.000000245 15 6 -0.000000675 0.000000818 0.000000026 16 6 -0.000000036 0.000000478 0.000000087 17 6 -0.000000009 0.000000368 0.000000110 18 6 -0.000000111 -0.000000074 0.000000051 19 6 -0.000000366 -0.000001735 -0.000001015 20 6 -0.000000171 -0.000000456 -0.000000257 21 6 0.000000009 -0.000000612 -0.000000363 22 6 0.000000066 -0.000001072 -0.000000574 23 6 -0.000000373 -0.000001282 -0.000000750 24 6 -0.000000520 -0.000001168 -0.000000755 25 6 -0.000000384 -0.000000775 -0.000000510 26 6 -0.000000023 0.000000517 0.000000245 27 6 -0.000000235 0.000000318 -0.000000026 28 6 -0.000000318 0.000000461 0.000000119 29 6 -0.000000149 0.000000899 0.000000303 30 6 0.000000074 0.000001100 0.000000490 31 6 0.000000095 0.000000931 0.000000508 32 1 0.000001100 -0.000001205 0.000000030 33 1 0.000000989 0.000000152 0.000000647 34 1 -0.000000225 -0.000000185 -0.000000041 35 1 -0.000000054 0.000001007 0.000000422 36 1 0.000000083 0.000000340 0.000000217 37 1 0.000000170 -0.000000375 -0.000000092 38 1 0.000000086 -0.000001142 -0.000000502 39 1 -0.000000657 -0.000001397 -0.000000970 40 1 -0.000000563 -0.000000642 -0.000000607 41 1 -0.000000382 0.000000016 -0.000000210 42 1 -0.000000209 0.000001008 0.000000363 43 1 0.000000167 0.000001408 0.000000753 44 1 0.000000685 0.000000504 0.000000548 45 1 0.000000576 0.000000083 0.000000400 46 1 -0.000000882 0.000000558 -0.000000224 47 1 -0.000000873 0.000001079 0.000000037 48 1 -0.000000760 0.000001027 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000045 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 95 DE= 1.68D-11 DEPred=-1.48D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00266 0.00304 0.00402 0.00489 Eigenvalues --- 0.00803 0.00947 0.01206 0.01425 0.01627 Eigenvalues --- 0.01799 0.01923 0.02039 0.02069 0.02086 Eigenvalues --- 0.02128 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02233 Eigenvalues --- 0.02243 0.02253 0.02267 0.02300 0.02401 Eigenvalues --- 0.02485 0.02508 0.03128 0.04630 0.04660 Eigenvalues --- 0.04928 0.05119 0.05454 0.05541 0.05584 Eigenvalues --- 0.05723 0.06024 0.06648 0.06730 0.07157 Eigenvalues --- 0.07429 0.08539 0.08574 0.09885 0.12622 Eigenvalues --- 0.15047 0.15568 0.15819 0.15889 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16119 0.16183 0.16885 0.18492 Eigenvalues --- 0.18933 0.19326 0.20818 0.22015 0.22161 Eigenvalues --- 0.22403 0.22967 0.23117 0.23378 0.23898 Eigenvalues --- 0.24010 0.24587 0.24785 0.24865 0.24970 Eigenvalues --- 0.25087 0.25140 0.25814 0.26171 0.26733 Eigenvalues --- 0.27473 0.29390 0.29436 0.29652 0.31192 Eigenvalues --- 0.32489 0.33432 0.34446 0.34493 0.34522 Eigenvalues --- 0.34600 0.34692 0.34819 0.35325 0.35361 Eigenvalues --- 0.35415 0.35448 0.35476 0.35492 0.35620 Eigenvalues --- 0.35692 0.35963 0.36025 0.36387 0.36883 Eigenvalues --- 0.39810 0.40334 0.41013 0.41807 0.42338 Eigenvalues --- 0.42894 0.44193 0.45365 0.45781 0.46551 Eigenvalues --- 0.46798 0.46817 0.47465 0.47544 0.47951 Eigenvalues --- 0.48079 0.48378 0.49180 0.50652 0.51493 Eigenvalues --- 0.52263 0.53692 0.54147 0.56086 0.59267 Eigenvalues --- 0.63507 0.67622 1.26048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.83468416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83653833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 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2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 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D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 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0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.650096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343756 -0.040613 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936915 7 7 0 2.679280 12.653631 4.564463 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199170 11.971753 10 6 0 3.039803 11.829205 5.581817 11 6 0 1.457595 12.233517 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370218 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054575 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110650 6.362396 10.063648 22 6 0 0.819975 5.786433 10.912739 23 6 0 2.016238 5.273099 10.389650 24 6 0 2.265778 5.345112 9.011978 25 6 0 1.325316 5.920487 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886376 6.081033 33 1 0 0.798194 12.634444 3.524740 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070150 8.961173 37 1 0 -1.020719 6.775715 10.485748 38 1 0 0.630771 5.739087 11.979697 39 1 0 3.190647 4.948029 8.607392 40 1 0 1.513749 5.969311 7.105195 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087652 4.836918 45 1 0 -0.251064 10.115325 6.147009 46 1 0 -0.490822 6.496987 3.635828 47 1 0 -2.265867 6.520278 3.637770 48 1 0 -1.371841 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447375 3.883063 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193176 3.086292 1.350519 7 N 7.633302 5.323899 5.678410 4.517555 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385851 9 N 9.349135 12.699271 13.139704 9.010133 10.180086 10 C 7.220185 5.842962 6.181294 4.074881 2.083277 11 C 6.595759 4.016522 5.282767 3.829023 1.345632 12 C 4.088675 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188743 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202771 6.762267 8.013329 24 C 6.297176 9.316252 9.897200 5.605887 7.153555 25 C 4.981850 7.996991 8.961055 4.468055 6.130000 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008385 6.917914 6.820384 4.797006 3.125481 33 H 6.775793 3.409982 5.107020 4.323312 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851771 37 H 4.423352 8.746759 11.359931 6.573337 7.305076 38 H 6.769947 10.822332 12.672198 7.978542 8.813834 39 H 7.122432 9.754843 9.733844 5.794106 7.481664 40 H 4.926475 7.376938 7.951186 3.621254 5.634085 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150116 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772704 2.720712 2.044753 46 H 4.208349 4.651580 5.471096 2.631255 5.190636 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196313 11.292817 7.632421 0.000000 10 C 1.321811 1.358183 5.751517 9.978812 0.000000 11 C 2.203509 1.322465 5.677504 11.358562 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423128 2.970255 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733962 15 C 5.743765 6.946224 3.172087 10.364844 6.793020 16 C 4.719091 6.438235 1.305107 8.894049 5.992590 17 C 6.040684 8.045466 2.306748 7.760499 7.356302 18 C 5.254936 7.380243 1.378678 6.862403 6.562664 19 C 8.263176 10.416542 6.486573 1.163234 9.130114 20 C 5.645800 7.885285 2.462908 5.393072 6.872485 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877863 3.510335 8.358317 23 C 7.209314 9.425745 5.089825 2.592202 8.194234 24 C 6.387428 8.565384 4.252133 3.510752 7.376217 25 C 5.554390 7.757648 2.871245 4.833405 6.675348 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395690 4.503188 5.181388 11.507773 4.786468 28 C 5.481037 5.080230 6.530861 12.820566 5.633199 29 C 6.173674 5.529224 7.207713 13.914088 6.303699 30 C 5.914326 5.426687 6.690327 13.789432 6.206284 31 C 4.907491 4.872130 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372883 9.687484 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264266 5.060678 1.905897 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933555 3.350827 7.717498 8.209985 37 H 6.924964 9.126966 4.073590 5.635911 8.128601 38 H 8.113085 10.343742 5.835922 3.493380 9.155646 39 H 6.647538 8.716827 4.891954 3.494457 7.518474 40 H 5.144619 7.245268 2.525594 5.647240 6.244028 41 H 4.187488 4.578699 4.923092 10.697840 4.595472 42 H 7.121457 6.255961 8.280707 14.914977 7.129191 43 H 6.711339 6.091823 7.452587 14.704128 6.973311 44 H 3.263087 3.954703 4.085541 10.978416 4.118127 45 H 2.526087 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986857 2.989970 9.638035 6.684665 47 H 6.643143 7.932922 3.470416 10.546625 7.753333 48 H 6.086296 6.954978 4.179104 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214748 4.789590 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396080 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388048 6.411981 6.528073 6.146230 6.768953 22 C 9.270433 7.492052 7.594608 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934185 24 C 8.395115 6.839694 6.597518 6.598951 6.872903 25 C 7.416453 5.641255 5.342359 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926048 34 H 4.417116 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876875 4.951728 5.671584 37 H 8.626630 6.565115 6.820524 6.312857 7.046650 38 H 10.105396 8.352784 8.556144 8.275192 8.863439 39 H 8.648274 7.296832 6.938611 7.074619 7.214776 40 H 6.871320 5.155309 4.626808 4.613649 4.791257 41 H 4.049919 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779104 7.959120 7.076888 8.932430 7.177200 33 H 5.731346 7.622687 7.225766 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379325 5.139142 5.008471 9.884916 6.130421 45 H 2.556995 3.927563 3.540471 8.132492 4.485901 46 H 2.766967 4.795895 4.187356 8.573591 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706806 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030518 7.921765 6.711708 27 C 8.697506 9.604558 9.358083 8.135719 7.051853 28 C 10.080747 10.987743 10.716414 9.471841 8.412638 29 C 10.846384 11.853060 11.707767 10.517476 9.376831 30 C 10.332221 11.439080 11.456817 10.361080 9.131163 31 C 8.978943 10.109830 10.189426 9.146402 7.884623 32 H 7.953402 8.405626 8.137997 7.374223 6.863400 33 H 9.106147 10.073642 10.139034 9.241100 8.182295 34 H 5.102327 5.998085 5.845658 4.729274 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404976 42 H 11.923427 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324733 11.274525 10.011886 44 H 7.094912 8.253655 8.566949 7.790846 6.554481 45 H 5.426257 6.526762 6.825527 6.107166 4.917448 46 H 6.440460 7.428089 7.307349 6.150500 4.919905 47 H 6.779513 7.936380 8.091956 7.127337 5.814937 48 H 7.831840 8.934885 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194577 7.204487 33 H 3.176299 3.711920 4.125840 4.112280 3.624219 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340564 9.143428 10.514074 11.166312 10.527653 38 H 10.055267 10.628572 12.014136 12.850200 12.390111 39 H 8.143797 8.172690 9.454044 10.591835 10.577458 40 H 5.892822 6.116294 7.454052 8.466900 8.313153 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666371 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993954 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861266 8.764087 8.543511 5.214778 5.207965 37 H 9.150612 8.408801 9.278404 5.630680 6.818239 38 H 11.044607 9.160876 10.911475 7.021573 8.942623 39 H 9.440486 7.427986 9.520408 5.018694 8.083992 40 H 7.126382 6.498621 7.599715 2.751421 5.630538 41 H 3.369672 5.279329 4.275075 3.172779 4.523959 42 H 3.390752 7.975449 4.879346 6.933501 6.066877 43 H 2.136528 7.992426 4.119444 6.556798 4.579391 44 H 2.813771 5.156423 2.672528 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427926 6.272343 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803412 10.084941 7.322885 5.424661 42 H 11.096203 12.249351 13.921518 11.566318 9.484676 43 H 9.735218 11.177711 13.144227 11.542895 9.235254 44 H 6.029994 7.106919 9.060896 8.306000 6.113334 45 H 4.832897 5.529017 7.345022 6.678309 4.606747 46 H 5.806810 6.876037 8.452960 6.377220 4.041442 47 H 5.372150 6.964944 8.865017 7.546036 5.158691 48 H 6.702961 8.111827 9.923884 8.087066 5.702578 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390180 6.053972 4.766584 4.410883 47 H 4.896053 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524472020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000023 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2473 1447. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2295 2093. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000070 0.000000755 0.000000455 2 9 0.000000365 0.000001123 0.000000683 3 9 -0.000000482 0.000000259 -0.000000173 4 8 -0.000000102 -0.000000101 -0.000000150 5 7 0.000000675 -0.000000264 0.000000446 6 7 0.000000742 -0.000000563 0.000000117 7 7 0.000001330 -0.000000588 0.000000434 8 7 -0.000000116 0.000000089 -0.000000144 9 7 -0.000000404 -0.000002101 -0.000001193 10 6 0.000000993 -0.000000746 0.000000061 11 6 0.000000915 -0.000000232 0.000000452 12 6 0.000000598 0.000000233 0.000000332 13 6 -0.000000029 0.000000354 0.000000179 14 6 -0.000000215 0.000000610 0.000000189 15 6 -0.000000736 0.000000898 0.000000020 16 6 -0.000000217 0.000000514 0.000000187 17 6 -0.000000073 0.000000382 0.000000101 18 6 -0.000000158 -0.000000023 -0.000000023 19 6 -0.000000322 -0.000001748 -0.000000974 20 6 -0.000000169 -0.000000461 -0.000000376 21 6 -0.000000045 -0.000000614 -0.000000275 22 6 -0.000000120 -0.000001033 -0.000000488 23 6 -0.000000248 -0.000001349 -0.000000744 24 6 -0.000000437 -0.000001152 -0.000000810 25 6 -0.000000428 -0.000000705 -0.000000600 26 6 -0.000000043 0.000000518 0.000000204 27 6 -0.000000239 0.000000289 0.000000015 28 6 -0.000000383 0.000000539 0.000000044 29 6 -0.000000132 0.000000863 0.000000321 30 6 0.000000051 0.000001087 0.000000591 31 6 0.000000047 0.000000954 0.000000459 32 1 0.000001084 -0.000001220 0.000000033 33 1 0.000000940 0.000000217 0.000000566 34 1 -0.000000190 -0.000000160 -0.000000128 35 1 -0.000000031 0.000000998 0.000000434 36 1 0.000000032 0.000000357 0.000000171 37 1 0.000000181 -0.000000440 -0.000000091 38 1 0.000000058 -0.000001162 -0.000000491 39 1 -0.000000633 -0.000001370 -0.000000990 40 1 -0.000000525 -0.000000626 -0.000000569 41 1 -0.000000388 -0.000000001 -0.000000189 42 1 -0.000000214 0.000001016 0.000000355 43 1 0.000000181 0.000001409 0.000000742 44 1 0.000000693 0.000000489 0.000000631 45 1 0.000000577 0.000000068 0.000000321 46 1 -0.000000849 0.000000546 -0.000000208 47 1 -0.000000849 0.000001082 0.000000027 48 1 -0.000000757 0.000001007 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000032 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= -4.09D-12 DEPred=-1.65D-11 R= 2.48D-01 Trust test= 2.48D-01 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00258 0.00306 0.00402 0.00505 Eigenvalues --- 0.00799 0.00944 0.01197 0.01429 0.01625 Eigenvalues --- 0.01799 0.01922 0.02039 0.02069 0.02086 Eigenvalues --- 0.02128 0.02141 0.02167 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02243 0.02253 0.02267 0.02300 0.02399 Eigenvalues --- 0.02485 0.02507 0.03126 0.04631 0.04656 Eigenvalues --- 0.04909 0.05115 0.05458 0.05541 0.05582 Eigenvalues --- 0.05732 0.06009 0.06625 0.06730 0.07159 Eigenvalues --- 0.07429 0.08536 0.08578 0.09876 0.12622 Eigenvalues --- 0.15026 0.15561 0.15812 0.15891 0.15957 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16019 0.16118 0.16187 0.16893 0.18461 Eigenvalues --- 0.18920 0.19332 0.20764 0.22012 0.22115 Eigenvalues --- 0.22370 0.22967 0.23092 0.23384 0.23900 Eigenvalues --- 0.24009 0.24590 0.24783 0.24863 0.24971 Eigenvalues --- 0.25085 0.25143 0.25817 0.26168 0.26743 Eigenvalues --- 0.27470 0.29404 0.29435 0.29653 0.31197 Eigenvalues --- 0.32474 0.33441 0.34439 0.34486 0.34521 Eigenvalues --- 0.34591 0.34691 0.34818 0.35324 0.35355 Eigenvalues --- 0.35415 0.35448 0.35476 0.35492 0.35614 Eigenvalues --- 0.35690 0.35963 0.36034 0.36383 0.36890 Eigenvalues --- 0.39802 0.40331 0.41013 0.41810 0.42334 Eigenvalues --- 0.42882 0.44183 0.45366 0.45704 0.46553 Eigenvalues --- 0.46784 0.46816 0.47459 0.47555 0.47951 Eigenvalues --- 0.48072 0.48405 0.49148 0.50631 0.51444 Eigenvalues --- 0.52223 0.53681 0.54141 0.56097 0.59254 Eigenvalues --- 0.63530 0.67595 1.26027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.85332523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87424555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11672 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55339 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58366 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00001 -0.00001 1.55609 D18 -0.59003 -0.00000 0.00000 -0.00002 -0.00002 -0.59004 D19 -2.62841 -0.00000 0.00000 -0.00002 -0.00002 -2.62842 D20 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D28 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00001 -0.00001 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00001 -0.00001 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00001 -0.00001 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00001 -0.00001 -1.13757 D37 0.97682 -0.00000 0.00000 -0.00001 -0.00001 0.97682 D38 3.09100 -0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07122 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 -0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D47 -1.08139 -0.00000 0.00000 -0.00000 -0.00000 -1.08139 D48 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 0.00000 0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00000 0.00000 -2.10950 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00853 -0.00000 0.00000 -0.00000 -0.00000 1.00853 D55 3.10335 -0.00000 0.00000 -0.00000 -0.00000 3.10335 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13114 0.00000 0.00000 -0.00000 -0.00000 -1.13114 D58 0.96368 -0.00000 0.00000 -0.00000 -0.00000 0.96368 D59 3.05349 0.00000 0.00000 -0.00000 -0.00000 3.05349 D60 3.08752 -0.00000 0.00000 -0.00000 -0.00000 3.08752 D61 -1.10084 -0.00000 0.00000 -0.00000 -0.00000 -1.10084 D62 0.98896 0.00000 0.00000 -0.00000 -0.00000 0.98896 D63 2.36278 0.00000 0.00000 0.00001 0.00001 2.36278 D64 -0.80736 0.00000 0.00000 0.00001 0.00001 -0.80735 D65 -1.76915 0.00000 0.00000 0.00001 0.00001 -1.76914 D66 1.34390 -0.00000 0.00000 0.00001 0.00001 1.34391 D67 0.30246 0.00000 0.00000 0.00001 0.00001 0.30247 D68 -2.86767 0.00000 0.00000 0.00001 0.00001 -2.86766 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D71 3.10396 -0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D73 2.86932 0.00000 0.00000 0.00003 0.00003 2.86934 D74 -0.27332 0.00000 0.00000 0.00003 0.00003 -0.27329 D75 -0.28798 0.00000 0.00000 0.00003 0.00003 -0.28796 D76 2.85256 0.00000 0.00000 0.00003 0.00003 2.85259 D77 3.13068 0.00000 0.00000 0.00000 0.00000 3.13068 D78 -0.02943 0.00000 0.00000 0.00000 0.00000 -0.02942 D79 -0.00988 -0.00000 0.00000 0.00000 0.00000 -0.00988 D80 3.11320 0.00000 0.00000 0.00000 0.00000 3.11320 D81 -3.13382 -0.00000 0.00000 -0.00000 -0.00000 -3.13382 D82 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D83 0.00675 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D84 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.268859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392322 9.343746 -0.040618 4 8 0 1.083738 8.428031 4.481594 5 7 0 1.110681 11.215301 5.090258 6 7 0 2.126699 10.941882 5.936929 7 7 0 2.679306 12.653603 4.564461 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039812 11.829187 5.581828 11 6 0 1.457620 12.233498 4.281782 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352617 8.344860 4.380030 15 6 0 -1.370229 7.119804 3.456187 16 6 0 -1.475517 7.895926 5.810565 17 6 0 -2.183674 7.277717 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681233 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110666 6.362365 10.063644 22 6 0 0.819961 5.786406 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265797 5.345155 9.011983 25 6 0 1.325333 5.920525 8.171773 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303899 9.708457 0.660224 29 6 0 0.340393 10.492295 0.044440 30 6 0 -0.778141 10.860162 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886355 6.081052 33 1 0 0.798230 12.634422 3.524721 34 1 0 0.897259 7.979436 5.330463 35 1 0 -2.210777 8.980024 4.144365 36 1 0 -2.733867 7.070139 8.961170 37 1 0 -1.020750 6.775653 10.485742 38 1 0 0.630745 5.739034 11.979690 39 1 0 3.190680 4.948101 8.607400 40 1 0 1.513778 5.969374 7.105203 41 1 0 1.961272 8.671027 2.422526 42 1 0 0.463673 10.805038 -0.986294 43 1 0 -1.564409 11.471547 0.356838 44 1 0 -0.941923 11.087661 4.836914 45 1 0 -0.251067 10.115331 6.147007 46 1 0 -0.490833 6.496992 3.635826 47 1 0 -2.265878 6.520286 3.637773 48 1 0 -1.371854 7.427841 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447384 3.883069 5.609921 2.853082 0.000000 6 N 5.940217 5.185096 6.193194 3.086295 1.350519 7 N 7.633313 5.323911 5.678404 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349136 12.699269 13.139699 9.010130 10.180069 10 C 7.220189 5.842971 6.181307 4.074875 2.083277 11 C 6.595774 4.016531 5.282752 3.829007 1.345632 12 C 4.088686 3.015227 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928280 18 C 2.543190 6.359245 8.774848 4.071426 5.348608 19 C 8.188744 11.582809 12.240491 7.975550 9.180425 20 C 3.982807 7.642869 9.471024 4.747996 6.061509 21 C 4.699171 8.734757 10.828189 6.070656 7.055299 22 C 6.073735 9.959971 11.623378 6.957538 7.966094 23 C 6.764584 10.225696 11.202767 6.762265 8.013316 24 C 6.297178 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961042 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800116 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008385 6.917923 6.820405 4.797003 3.125481 33 H 6.775814 3.409993 5.106987 4.323292 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257894 10.605624 6.040246 6.851779 37 H 4.423350 8.746781 11.359947 6.573356 7.305116 38 H 6.769946 10.822346 12.672209 7.978555 8.813859 39 H 7.122434 9.754826 9.733822 5.794083 7.481610 40 H 4.926479 7.376919 7.951162 3.621223 5.634026 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150135 2.316542 6.160255 3.362021 2.072115 45 H 3.497723 3.846417 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463407 4.388635 6.572770 3.946068 5.962720 48 H 4.611386 3.467148 4.882057 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454158 6.447361 0.000000 9 N 9.196289 11.292782 7.632421 0.000000 10 C 1.321811 1.358183 5.751504 9.978777 0.000000 11 C 2.203509 1.322465 5.677495 11.358538 2.087324 12 C 2.435165 3.603378 3.376509 10.048972 3.474087 13 C 3.297625 4.423123 2.970254 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733960 15 C 5.743767 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438232 1.305107 8.894050 5.992584 17 C 6.040681 8.045471 2.306748 7.760500 7.356300 18 C 5.254927 7.380238 1.378678 6.862404 6.562654 19 C 8.263153 10.416511 6.486574 1.163234 9.130082 20 C 5.645786 7.885272 2.462908 5.393073 6.872468 21 C 6.558015 8.809349 3.732674 4.832399 7.739402 22 C 7.283209 9.534995 4.877866 3.510335 8.358320 23 C 7.209293 9.425719 5.089825 2.592202 8.194206 24 C 6.387382 8.565328 4.252131 3.510752 7.376160 25 C 5.554344 7.757595 2.871243 4.833405 6.675294 26 C 4.022043 4.382243 4.426712 11.344536 4.658224 27 C 4.395705 4.503182 5.181387 11.507769 4.786477 28 C 5.481054 5.080227 6.530860 12.820562 5.633212 29 C 6.173690 5.529228 7.207713 13.914084 6.303714 30 C 5.914339 5.426695 6.690327 13.789429 6.206298 31 C 4.907501 4.872137 5.365872 12.571369 5.432727 32 H 2.101094 2.151207 6.372867 9.687440 1.081956 33 H 3.232378 2.149390 6.170391 12.301046 3.147187 34 H 3.264262 5.060661 1.905896 8.162668 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209985 37 H 6.924998 9.127008 4.073596 5.635910 8.128637 38 H 8.113104 10.343765 5.835925 3.493380 9.155665 39 H 6.647472 8.716744 4.891951 3.494457 7.518391 40 H 5.144548 7.245188 2.525589 5.647240 6.243946 41 H 4.187503 4.578687 4.923090 10.697836 4.595477 42 H 7.121474 6.255966 8.280706 14.914973 7.129207 43 H 6.711351 6.091836 7.452588 14.704125 6.973326 44 H 3.263085 3.954707 4.085545 10.978413 4.118128 45 H 2.526082 4.187406 2.767280 9.223269 3.753215 46 H 5.648327 6.986846 2.989974 9.638043 6.684661 47 H 6.643144 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179108 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214758 4.789600 4.817590 3.915574 4.672450 18 C 6.681892 4.387863 4.269908 3.670713 4.346585 19 C 10.396058 8.971874 8.927515 8.919752 9.263270 20 C 7.401563 5.369090 5.282514 4.933461 5.478186 21 C 8.388066 6.412001 6.528084 6.146234 6.768951 22 C 9.270444 7.492068 7.594616 7.344522 7.885111 23 C 9.277129 7.683346 7.628589 7.543235 7.934190 24 C 8.395071 6.839675 6.597506 6.598949 6.872913 25 C 7.416412 5.641234 5.342346 5.236996 5.562470 26 C 3.319587 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417595 4.729976 3.809727 4.770056 4.655050 29 C 4.715406 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643813 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131759 5.747490 5.876879 4.951727 5.671579 37 H 8.626674 6.565152 6.820545 6.312864 7.046645 38 H 10.105423 8.352808 8.556158 8.275196 8.863437 39 H 8.648207 7.296800 6.938591 7.074615 7.214789 40 H 6.871253 5.155271 4.626782 4.613644 4.791273 41 H 4.049901 3.829037 2.726348 3.862650 3.817544 42 H 5.548067 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081147 4.701149 5.099716 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883201 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235855 6.549789 10.518401 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224672 7.967878 12.730213 9.097205 31 C 4.534457 6.863062 6.616155 11.491183 7.769879 32 H 6.779096 7.959114 7.076874 8.932389 7.177178 33 H 5.731349 7.622703 7.225769 11.308414 8.093554 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751450 6.896695 42 H 7.643342 10.059210 9.629358 13.923133 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876212 44 H 3.379333 5.139158 5.008481 9.884915 6.130427 45 H 2.556996 3.927573 3.540477 8.132491 4.485905 46 H 2.766967 4.795891 4.187357 8.573599 5.083721 47 H 2.690368 4.482030 4.395354 9.436031 5.582104 48 H 3.436368 5.706802 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030516 7.921753 6.711695 27 C 8.697514 9.604565 9.358081 8.135706 7.051839 28 C 10.080756 10.987750 10.716411 9.471828 8.412625 29 C 10.846393 11.853068 11.707764 10.517464 9.376819 30 C 10.332232 11.439088 11.456815 10.361069 9.131152 31 C 8.978954 10.109838 10.189425 9.146391 7.884612 32 H 7.953408 8.405623 8.137961 7.374157 6.863339 33 H 9.106169 10.073656 10.139020 9.241061 8.182258 34 H 5.102336 5.998092 5.845656 4.729262 3.534884 35 H 6.804446 8.074367 8.403125 7.546238 6.171275 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661636 7.387496 6.404961 42 H 11.923436 12.918997 12.744599 11.533581 10.414947 43 H 11.065225 12.224279 12.324732 11.274515 10.011876 44 H 7.094936 8.253674 8.566950 7.790830 6.554466 45 H 5.426280 6.526780 6.825527 6.107149 4.917429 46 H 6.440458 7.428090 7.307356 6.150512 4.919918 47 H 6.779506 7.936375 8.091962 7.127352 5.814952 48 H 7.831840 8.934886 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433260 7.194597 7.204504 33 H 3.176283 3.711893 4.125812 4.112260 3.624210 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600519 10.033459 9.220988 37 H 8.340584 9.143446 10.514092 11.166330 10.527673 38 H 10.055280 10.628585 12.014148 12.850213 12.390124 39 H 8.143777 8.172668 9.454023 10.591814 10.577439 40 H 5.892798 6.116269 7.454029 8.466878 8.313133 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060850 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044010 4.993937 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543531 5.214779 5.207965 37 H 9.150632 8.408833 9.278452 5.630697 6.818246 38 H 11.044621 9.160891 10.911504 7.021584 8.942627 39 H 9.440467 7.427892 9.520346 5.018674 8.083987 40 H 7.126361 6.498534 7.599653 2.751390 5.630532 41 H 3.369672 5.279341 4.275044 3.172778 4.523959 42 H 3.390752 7.975471 4.879327 6.933501 6.066878 43 H 2.136528 7.992444 4.119444 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427924 6.272327 2.645040 3.063049 47 H 4.425812 8.602358 6.839898 3.872952 2.511968 48 H 3.061887 7.887110 5.750240 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312101 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803428 10.084952 7.322861 5.424633 42 H 11.096204 12.249369 13.921531 11.566298 9.484655 43 H 9.735222 11.177731 13.144241 11.542877 9.235235 44 H 6.030011 7.106960 9.060923 8.305972 6.113302 45 H 4.832908 5.529058 7.345049 6.678280 4.606710 46 H 5.806805 6.876032 8.452958 6.377237 4.041463 47 H 5.372141 6.964929 8.865007 7.546058 5.158718 48 H 6.702956 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997110 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904254 4.824942 48 H 3.557451 5.127818 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527197933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3256 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2368 1276. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000045 0.000000817 0.000000341 2 9 0.000000305 0.000001140 0.000000701 3 9 -0.000000533 0.000000287 -0.000000156 4 8 -0.000000189 -0.000000043 -0.000000183 5 7 0.000000862 -0.000000062 0.000000230 6 7 0.000000846 -0.000000670 0.000000213 7 7 0.000000952 -0.000000536 0.000000209 8 7 -0.000000283 0.000000078 -0.000000028 9 7 -0.000000403 -0.000002106 -0.000001190 10 6 0.000000996 -0.000000958 0.000000255 11 6 0.000000933 -0.000000089 0.000000478 12 6 0.000000531 0.000000123 0.000000367 13 6 0.000000083 0.000000377 0.000000152 14 6 -0.000000201 0.000000669 0.000000217 15 6 -0.000000687 0.000000820 0.000000012 16 6 -0.000000083 0.000000478 0.000000132 17 6 0.000000039 0.000000343 0.000000128 18 6 -0.000000091 -0.000000043 -0.000000053 19 6 -0.000000361 -0.000001739 -0.000001009 20 6 -0.000000193 -0.000000446 -0.000000297 21 6 0.000000018 -0.000000618 -0.000000323 22 6 0.000000007 -0.000001048 -0.000000551 23 6 -0.000000349 -0.000001287 -0.000000771 24 6 -0.000000511 -0.000001164 -0.000000775 25 6 -0.000000388 -0.000000773 -0.000000523 26 6 -0.000000024 0.000000517 0.000000232 27 6 -0.000000257 0.000000318 -0.000000000 28 6 -0.000000300 0.000000466 0.000000090 29 6 -0.000000161 0.000000895 0.000000306 30 6 0.000000054 0.000001105 0.000000517 31 6 0.000000114 0.000000919 0.000000499 32 1 0.000001139 -0.000001198 0.000000048 33 1 0.000001013 0.000000155 0.000000654 34 1 -0.000000201 -0.000000162 -0.000000117 35 1 -0.000000055 0.000000996 0.000000426 36 1 0.000000059 0.000000345 0.000000216 37 1 0.000000164 -0.000000389 -0.000000094 38 1 0.000000077 -0.000001148 -0.000000503 39 1 -0.000000652 -0.000001388 -0.000000977 40 1 -0.000000555 -0.000000635 -0.000000592 41 1 -0.000000385 0.000000013 -0.000000210 42 1 -0.000000209 0.000001012 0.000000356 43 1 0.000000173 0.000001408 0.000000749 44 1 0.000000686 0.000000488 0.000000573 45 1 0.000000573 0.000000076 0.000000365 46 1 -0.000000879 0.000000556 -0.000000221 47 1 -0.000000869 0.000001080 0.000000038 48 1 -0.000000759 0.000001020 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000030 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= -4.09D-12 DEPred=-8.27D-12 R= 4.95D-01 Trust test= 4.95D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00265 0.00304 0.00401 0.00490 Eigenvalues --- 0.00803 0.00947 0.01206 0.01426 0.01626 Eigenvalues --- 0.01799 0.01923 0.02039 0.02069 0.02086 Eigenvalues --- 0.02128 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02243 0.02253 0.02267 0.02300 0.02401 Eigenvalues --- 0.02485 0.02508 0.03128 0.04631 0.04659 Eigenvalues --- 0.04926 0.05118 0.05454 0.05541 0.05584 Eigenvalues --- 0.05724 0.06025 0.06647 0.06729 0.07157 Eigenvalues --- 0.07430 0.08540 0.08576 0.09886 0.12623 Eigenvalues --- 0.15043 0.15567 0.15818 0.15892 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16019 0.16119 0.16184 0.16888 0.18499 Eigenvalues --- 0.18937 0.19327 0.20798 0.22015 0.22155 Eigenvalues --- 0.22403 0.22968 0.23119 0.23378 0.23897 Eigenvalues --- 0.24010 0.24586 0.24785 0.24865 0.24971 Eigenvalues --- 0.25086 0.25141 0.25814 0.26174 0.26734 Eigenvalues --- 0.27474 0.29397 0.29435 0.29654 0.31195 Eigenvalues --- 0.32482 0.33436 0.34446 0.34493 0.34522 Eigenvalues --- 0.34602 0.34691 0.34818 0.35325 0.35363 Eigenvalues --- 0.35415 0.35449 0.35476 0.35492 0.35622 Eigenvalues --- 0.35692 0.35963 0.36024 0.36383 0.36895 Eigenvalues --- 0.39807 0.40341 0.41006 0.41805 0.42337 Eigenvalues --- 0.42892 0.44195 0.45366 0.45772 0.46554 Eigenvalues --- 0.46802 0.46818 0.47466 0.47550 0.47948 Eigenvalues --- 0.48075 0.48394 0.49179 0.50648 0.51480 Eigenvalues --- 0.52252 0.53687 0.54144 0.56088 0.59272 Eigenvalues --- 0.63524 0.67619 1.26040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.62875834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84496809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 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0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.061629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343755 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936917 7 7 0 2.679282 12.653628 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199172 11.971753 10 6 0 3.039804 11.829204 5.581818 11 6 0 1.457597 12.233516 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277724 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681219 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819974 5.786431 10.912739 23 6 0 2.016238 5.273100 10.389649 24 6 0 2.265779 5.345116 9.011978 25 6 0 1.325317 5.920490 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886374 6.081035 33 1 0 0.798197 12.634443 3.524739 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733861 7.070149 8.961173 37 1 0 -1.020722 6.775710 10.485748 38 1 0 0.630769 5.739083 11.979697 39 1 0 3.190649 4.948034 8.607393 40 1 0 1.513751 5.969316 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463679 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087653 4.836918 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496987 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447375 3.883064 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193177 3.086292 1.350519 7 N 7.633302 5.323900 5.678409 4.517554 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139703 9.010132 10.180084 10 C 7.220185 5.842962 6.181295 4.074880 2.083277 11 C 6.595760 4.016523 5.282766 3.829022 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240494 7.975553 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828182 6.070646 7.055283 22 C 6.073735 9.959963 11.623372 6.957531 7.966083 23 C 6.764583 10.225697 11.202770 6.762267 8.013328 24 C 6.297176 9.316251 9.897199 5.605885 7.153552 25 C 4.981850 7.996990 8.961054 4.468054 6.129998 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820386 4.797005 3.125481 33 H 6.775794 3.409983 5.107017 4.323310 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257888 10.605625 6.040244 6.851771 37 H 4.423352 8.746761 11.359932 6.573339 7.305079 38 H 6.769947 10.822333 12.672198 7.978543 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481660 40 H 4.926476 7.376936 7.951184 3.621252 5.634081 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150118 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447372 0.000000 9 N 9.196311 11.292814 7.632421 0.000000 10 C 1.321811 1.358183 5.751516 9.978809 0.000000 11 C 2.203509 1.322465 5.677503 11.358560 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364844 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040683 8.045466 2.306748 7.760499 7.356301 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263174 10.416539 6.486573 1.163234 9.130111 20 C 5.645798 7.885284 2.462908 5.393072 6.872483 21 C 6.558004 8.809335 3.732672 4.832399 7.739392 22 C 7.283204 9.534989 4.877864 3.510335 8.358317 23 C 7.209312 9.425743 5.089825 2.592202 8.194232 24 C 6.387425 8.565380 4.252132 3.510752 7.376213 25 C 5.554386 7.757643 2.871245 4.833405 6.675344 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395691 4.503187 5.181388 11.507773 4.786469 28 C 5.481039 5.080229 6.530861 12.820565 5.633200 29 C 6.173675 5.529224 7.207713 13.914087 6.303700 30 C 5.914327 5.426687 6.690327 13.789431 6.206285 31 C 4.907492 4.872130 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372882 9.687480 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264266 5.060676 1.905897 8.162670 4.412980 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910972 8.933555 3.350827 7.717498 8.209985 37 H 6.924966 9.126969 4.073590 5.635911 8.128603 38 H 8.113086 10.343743 5.835922 3.493380 9.155647 39 H 6.647533 8.716820 4.891954 3.494457 7.518467 40 H 5.144613 7.245262 2.525594 5.647240 6.244021 41 H 4.187489 4.578698 4.923092 10.697839 4.595472 42 H 7.121459 6.255961 8.280707 14.914977 7.129192 43 H 6.711340 6.091824 7.452587 14.704127 6.973312 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986856 2.989970 9.638036 6.684664 47 H 6.643143 7.932922 3.470416 10.546626 7.753332 48 H 6.086297 6.954978 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396078 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411982 6.528074 6.146231 6.768953 22 C 9.270434 7.492053 7.594608 7.344519 7.885111 23 C 9.277145 7.683348 7.628590 7.543234 7.934185 24 C 8.395111 6.839693 6.597517 6.598951 6.872904 25 C 7.416450 5.641253 5.342358 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876875 4.951728 5.671584 37 H 8.626633 6.565118 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648269 7.296830 6.938609 7.074618 7.214777 40 H 6.871315 5.155307 4.626806 4.613649 4.791258 41 H 4.049917 3.829037 2.726348 3.862651 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076886 8.932426 7.177198 33 H 5.731346 7.622688 7.225766 11.308430 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139143 5.008472 9.884915 6.130421 45 H 2.556995 3.927563 3.540471 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030517 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439080 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953402 8.405625 8.137994 7.374218 6.863395 33 H 9.106148 10.073642 10.139033 9.241097 8.182292 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246782 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094914 8.253657 8.566949 7.790844 6.554480 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150500 4.919906 47 H 6.779513 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614248 6.433243 7.194579 7.204488 33 H 3.176298 3.711918 4.125838 4.112278 3.624218 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850201 12.390111 39 H 8.143796 8.172688 9.454043 10.591833 10.577456 40 H 5.892821 6.116292 7.454050 8.466898 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044019 4.993952 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543513 5.214778 5.207965 37 H 9.150613 8.408803 9.278408 5.630681 6.818240 38 H 11.044608 9.160876 10.911476 7.021573 8.942624 39 H 9.440485 7.427978 9.520403 5.018692 8.083992 40 H 7.126380 6.498614 7.599711 2.751419 5.630537 41 H 3.369672 5.279330 4.275072 3.172779 4.523959 42 H 3.390752 7.975451 4.879345 6.933501 6.066877 43 H 2.136528 7.992428 4.119445 6.556798 4.579391 44 H 2.813771 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602359 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803413 10.084941 7.322883 5.424659 42 H 11.096203 12.249352 13.921519 11.566316 9.484674 43 H 9.735218 11.177712 13.144228 11.542893 9.235253 44 H 6.029995 7.106922 9.060898 8.305998 6.113331 45 H 4.832897 5.529020 7.345024 6.678307 4.606745 46 H 5.806809 6.876037 8.452960 6.377221 4.041443 47 H 5.372150 6.964943 8.865016 7.546037 5.158693 48 H 6.702961 8.111827 9.923884 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524914252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000013 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 94. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1332 709. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000049 0.000000764 0.000000424 2 9 0.000000352 0.000001131 0.000000687 3 9 -0.000000493 0.000000262 -0.000000168 4 8 -0.000000133 -0.000000087 -0.000000135 5 7 0.000000728 -0.000000258 0.000000445 6 7 0.000000710 -0.000000531 0.000000062 7 7 0.000001309 -0.000000525 0.000000367 8 7 -0.000000164 0.000000102 -0.000000135 9 7 -0.000000365 -0.000002123 -0.000001157 10 6 0.000000994 -0.000000831 0.000000150 11 6 0.000000898 -0.000000268 0.000000482 12 6 0.000000601 0.000000235 0.000000355 13 6 -0.000000011 0.000000358 0.000000176 14 6 -0.000000214 0.000000642 0.000000189 15 6 -0.000000720 0.000000878 0.000000017 16 6 -0.000000168 0.000000496 0.000000185 17 6 -0.000000070 0.000000362 0.000000138 18 6 -0.000000154 -0.000000004 -0.000000085 19 6 -0.000000552 -0.000001614 -0.000001181 20 6 -0.000000174 -0.000000465 -0.000000356 21 6 -0.000000018 -0.000000637 -0.000000213 22 6 0.000000037 -0.000001102 -0.000000547 23 6 -0.000000187 -0.000001379 -0.000000688 24 6 -0.000000463 -0.000001166 -0.000000638 25 6 -0.000000366 -0.000000742 -0.000000583 26 6 -0.000000043 0.000000514 0.000000211 27 6 -0.000000254 0.000000297 0.000000018 28 6 -0.000000357 0.000000520 0.000000047 29 6 -0.000000143 0.000000871 0.000000318 30 6 0.000000046 0.000001093 0.000000579 31 6 0.000000072 0.000000938 0.000000467 32 1 0.000001094 -0.000001205 0.000000028 33 1 0.000000953 0.000000210 0.000000564 34 1 -0.000000180 -0.000000159 -0.000000145 35 1 -0.000000037 0.000000992 0.000000434 36 1 0.000000034 0.000000355 0.000000180 37 1 0.000000158 -0.000000433 -0.000000098 38 1 0.000000041 -0.000001160 -0.000000522 39 1 -0.000000656 -0.000001344 -0.000000996 40 1 -0.000000532 -0.000000608 -0.000000586 41 1 -0.000000383 -0.000000001 -0.000000195 42 1 -0.000000212 0.000001015 0.000000354 43 1 0.000000182 0.000001410 0.000000743 44 1 0.000000689 0.000000489 0.000000621 45 1 0.000000574 0.000000067 0.000000316 46 1 -0.000000859 0.000000548 -0.000000211 47 1 -0.000000856 0.000001081 0.000000031 48 1 -0.000000758 0.000001010 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000040 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= 3.46D-11 DEPred=-7.06D-12 R=-4.89D+00 Trust test=-4.89D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00255 0.00307 0.00402 0.00514 Eigenvalues --- 0.00798 0.00943 0.01192 0.01430 0.01625 Eigenvalues --- 0.01799 0.01923 0.02038 0.02069 0.02086 Eigenvalues --- 0.02128 0.02141 0.02167 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02243 0.02253 0.02267 0.02300 0.02398 Eigenvalues --- 0.02485 0.02507 0.03124 0.04632 0.04656 Eigenvalues --- 0.04902 0.05116 0.05459 0.05542 0.05581 Eigenvalues --- 0.05739 0.06002 0.06617 0.06729 0.07162 Eigenvalues --- 0.07430 0.08537 0.08579 0.09873 0.12627 Eigenvalues --- 0.15047 0.15559 0.15807 0.15890 0.15957 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16019 0.16119 0.16187 0.16896 0.18444 Eigenvalues --- 0.18919 0.19330 0.20779 0.22009 0.22099 Eigenvalues --- 0.22357 0.22968 0.23090 0.23386 0.23899 Eigenvalues --- 0.24009 0.24583 0.24784 0.24864 0.24971 Eigenvalues --- 0.25085 0.25144 0.25818 0.26165 0.26745 Eigenvalues --- 0.27474 0.29411 0.29435 0.29656 0.31199 Eigenvalues --- 0.32474 0.33443 0.34437 0.34484 0.34520 Eigenvalues --- 0.34586 0.34690 0.34817 0.35324 0.35356 Eigenvalues --- 0.35415 0.35448 0.35475 0.35493 0.35614 Eigenvalues --- 0.35690 0.35963 0.36032 0.36380 0.36903 Eigenvalues --- 0.39796 0.40344 0.40924 0.41792 0.42338 Eigenvalues --- 0.42884 0.44182 0.45363 0.45767 0.46559 Eigenvalues --- 0.46785 0.46816 0.47469 0.47549 0.47950 Eigenvalues --- 0.48078 0.48403 0.49160 0.50624 0.51436 Eigenvalues --- 0.52214 0.53678 0.54138 0.56096 0.59262 Eigenvalues --- 0.63552 0.67598 1.25995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.29263143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87174379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 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 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.465011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699718 2 9 0 -1.992311 10.817552 2.789944 3 9 0 2.392317 9.343740 -0.040620 4 8 0 1.083737 8.428032 4.481594 5 7 0 1.110684 11.215301 5.090258 6 7 0 2.126698 10.941882 5.936933 7 7 0 2.679315 12.653596 4.564459 8 7 0 -0.489482 7.380067 6.492421 9 7 0 3.766431 4.199193 11.971754 10 6 0 3.039816 11.829183 5.581831 11 6 0 1.457628 12.233492 4.281778 12 6 0 -0.109578 10.439137 5.114531 13 6 0 -0.053060 9.196332 4.183066 14 6 0 -1.352618 8.344862 4.380032 15 6 0 -1.370232 7.119807 3.456189 16 6 0 -1.475517 7.895928 5.810566 17 6 0 -2.183675 7.277715 8.054574 18 6 0 -0.864121 7.030265 7.772279 19 6 0 2.981151 4.681236 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110673 6.362351 10.063643 22 6 0 0.819955 5.786393 10.912733 23 6 0 2.016244 5.273111 10.389650 24 6 0 2.265805 5.345172 9.011985 25 6 0 1.325340 5.920541 8.171776 26 6 0 0.072412 9.645730 2.731194 27 6 0 1.188934 9.284080 1.975296 28 6 0 1.303896 9.708453 0.660222 29 6 0 0.340390 10.492293 0.044438 30 6 0 -0.778142 10.860162 0.785750 31 6 0 -0.891004 10.436041 2.100111 32 1 0 3.998009 11.886350 6.081058 33 1 0 0.798242 12.634415 3.524713 34 1 0 0.897258 7.979438 5.330463 35 1 0 -2.210778 8.980028 4.144367 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020763 6.775626 10.485739 38 1 0 0.630733 5.739009 11.979686 39 1 0 3.190694 4.948129 8.607404 40 1 0 1.513790 5.969400 7.105207 41 1 0 1.961269 8.671024 2.422524 42 1 0 0.463669 10.805034 -0.986296 43 1 0 -1.564410 11.471548 0.356838 44 1 0 -0.941921 11.087665 4.836913 45 1 0 -0.251067 10.115334 6.147006 46 1 0 -0.490837 6.496993 3.635826 47 1 0 -2.265882 6.520289 3.637775 48 1 0 -1.371858 7.427843 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447387 3.883070 5.609922 2.853080 0.000000 6 N 5.940217 5.185098 6.193202 3.086296 1.350518 7 N 7.633317 5.323914 5.678403 4.517536 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385842 9 N 9.349136 12.699269 13.139699 9.010129 10.180066 10 C 7.220190 5.842973 6.181313 4.074874 2.083277 11 C 6.595779 4.016534 5.282749 3.829002 1.345632 12 C 4.088690 3.015227 5.833949 2.422633 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715503 3.808436 5.597350 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346920 9.525772 4.976484 5.928284 18 C 2.543190 6.359247 8.774848 4.071426 5.348609 19 C 8.188744 11.582809 12.240490 7.975550 9.180423 20 C 3.982807 7.642871 9.471024 4.747997 6.061509 21 C 4.699171 8.734763 10.828193 6.070661 7.055309 22 C 6.073734 9.959976 11.623381 6.957542 7.966102 23 C 6.764584 10.225697 11.202767 6.762265 8.013315 24 C 6.297178 9.316239 9.897182 5.605868 7.153507 25 C 4.981852 7.996977 8.961037 4.468034 6.129952 26 C 5.268147 2.374805 3.627136 2.359971 3.017738 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844375 3.617332 2.353043 4.949958 5.155229 30 C 6.932241 2.343675 3.610296 4.800115 4.714083 31 C 5.611861 1.354363 4.068912 3.688246 3.681709 32 H 8.008385 6.917926 6.820414 4.797002 3.125481 33 H 6.775821 3.409995 5.106977 4.323285 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257896 10.605624 6.040247 6.851783 37 H 4.423350 8.746790 11.359955 6.573365 7.305135 38 H 6.769945 10.822353 12.672215 7.978562 8.813872 39 H 7.122435 9.754820 9.733813 5.794075 7.481590 40 H 4.926481 7.376911 7.951152 3.621210 5.634002 41 H 6.560884 4.513687 2.589484 2.251416 3.783337 42 H 8.877831 4.504662 2.597954 5.994367 6.124659 43 H 7.374782 2.555546 4.510125 5.769686 5.443074 44 H 4.150141 2.316542 6.160255 3.362021 2.072115 45 H 3.497727 3.846415 6.772707 2.720715 2.044752 46 H 4.208341 4.651577 5.471088 2.631257 5.190632 47 H 3.463403 4.388636 6.572768 3.946068 5.962720 48 H 4.611384 3.467148 4.882056 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447357 0.000000 9 N 9.196284 11.292775 7.632421 0.000000 10 C 1.321811 1.358183 5.751500 9.978769 0.000000 11 C 2.203508 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376509 10.048972 3.474086 13 C 3.297626 4.423121 2.970254 10.011173 4.295850 14 C 4.612385 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793018 16 C 4.719085 6.438231 1.305107 8.894049 5.992583 17 C 6.040681 8.045474 2.306748 7.760500 7.356301 18 C 5.254926 7.380237 1.378678 6.862403 6.562652 19 C 8.263149 10.416503 6.486573 1.163234 9.130074 20 C 5.645784 7.885269 2.462908 5.393073 6.872464 21 C 6.558023 8.809359 3.732676 4.832399 7.739410 22 C 7.283216 9.535003 4.877867 3.510335 8.358326 23 C 7.209289 9.425713 5.089825 2.592202 8.194199 24 C 6.387367 8.565310 4.252130 3.510752 7.376141 25 C 5.554329 7.757578 2.871242 4.833405 6.675275 26 C 4.022046 4.382243 4.426712 11.344536 4.658227 27 C 4.395711 4.503181 5.181386 11.507769 4.786482 28 C 5.481061 5.080227 6.530860 12.820561 5.633218 29 C 6.173696 5.529230 7.207712 13.914084 6.303720 30 C 5.914343 5.426698 6.690327 13.789428 6.206302 31 C 4.907505 4.872139 5.365872 12.571369 5.432730 32 H 2.101094 2.151207 6.372863 9.687430 1.081956 33 H 3.232378 2.149390 6.170389 12.301041 3.147187 34 H 3.264261 5.060656 1.905896 8.162668 4.412967 35 H 5.086833 6.130627 3.322062 10.947667 6.144325 36 H 6.910972 8.933568 3.350827 7.717502 8.209987 37 H 6.925015 9.127029 4.073598 5.635910 8.128656 38 H 8.113117 10.343780 5.835926 3.493379 9.155679 39 H 6.647449 8.716715 4.891949 3.494457 7.518361 40 H 5.144521 7.245158 2.525586 5.647239 6.243915 41 H 4.187508 4.578684 4.923089 10.697835 4.595481 42 H 7.121480 6.255968 8.280706 14.914973 7.129214 43 H 6.711355 6.091840 7.452588 14.704125 6.973331 44 H 3.263084 3.954708 4.085546 10.978414 4.118128 45 H 2.526080 4.187406 2.767280 9.223270 3.753213 46 H 5.648328 6.986843 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546634 7.753330 48 H 6.086304 6.954973 4.179108 11.326752 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522537 1.504352 2.481238 17 C 7.214763 4.789604 4.817591 3.915574 4.672448 18 C 6.681893 4.387866 4.269909 3.670713 4.346585 19 C 10.396054 8.971874 8.927515 8.919752 9.263271 20 C 7.401562 5.369092 5.282515 4.933462 5.478186 21 C 8.388077 6.412011 6.528090 6.146236 6.768950 22 C 9.270453 7.492076 7.594621 7.344524 7.885110 23 C 9.277126 7.683347 7.628589 7.543235 7.934191 24 C 8.395056 6.839669 6.597502 6.598949 6.872916 25 C 7.416397 5.641227 5.342341 5.236995 5.562473 26 C 3.319585 2.518513 1.525002 2.538037 2.997854 27 C 3.753810 3.588187 2.534659 3.622758 3.664212 28 C 4.417593 4.729976 3.809727 4.770056 4.655049 29 C 4.715405 5.090299 4.354601 5.125925 5.093126 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638135 7.643813 33 H 1.081053 2.858480 3.602576 4.874221 5.926034 34 H 4.417096 2.666545 1.923657 2.469575 3.064863 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131765 5.747494 5.876880 4.951727 5.671576 37 H 8.626695 6.565169 6.820554 6.312867 7.046643 38 H 10.105437 8.352821 8.556164 8.275198 8.863435 39 H 8.648183 7.296788 6.938583 7.074613 7.214793 40 H 6.871227 5.155255 4.626772 4.613642 4.791279 41 H 4.049896 3.829037 2.726348 3.862650 3.817543 42 H 5.548067 6.138614 5.438495 6.176473 6.056382 43 H 5.011829 5.081147 4.701149 5.099717 5.346151 44 H 2.716419 1.091080 2.189687 2.810761 4.223002 45 H 3.299290 1.091271 2.177345 2.733164 4.179260 46 H 6.092716 4.227578 2.788826 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718282 1.402677 26 C 3.865284 6.247863 5.755891 10.289685 6.762627 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875525 8.224673 7.967878 12.730213 9.097206 31 C 4.534458 6.863064 6.616156 11.491183 7.769880 32 H 6.779094 7.959113 7.076871 8.932379 7.177173 33 H 5.731349 7.622709 7.225771 11.308410 8.093554 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828988 2.741354 2.729880 4.583012 2.163436 38 H 6.866341 5.069025 4.648033 2.675585 3.408045 39 H 6.187515 5.883573 4.634031 2.675963 3.408639 40 H 3.784649 4.035373 2.687914 4.592330 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923133 10.616101 43 H 6.521971 8.787881 8.672033 13.626735 9.876213 44 H 3.379336 5.139164 5.008485 9.884916 6.130430 45 H 2.556997 3.927577 3.540480 8.132492 4.485907 46 H 2.766967 4.795889 4.187357 8.573601 5.083722 47 H 2.690367 4.482026 4.395353 9.436032 5.582103 48 H 3.436368 5.706800 5.403095 10.241345 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036100 9.076942 9.030516 7.921749 6.711691 27 C 8.697519 9.604569 9.358081 8.135702 7.051834 28 C 10.080760 10.987754 10.716411 9.471824 8.412620 29 C 10.846397 11.853072 11.707765 10.517460 9.376815 30 C 10.332237 11.439092 11.456816 10.361065 9.131148 31 C 8.978959 10.109843 10.189426 9.146387 7.884608 32 H 7.953415 8.405628 8.137953 7.374135 6.863318 33 H 9.106180 10.073665 10.139018 9.241048 8.182245 34 H 5.102341 5.998096 5.845657 4.729258 3.534879 35 H 6.804447 8.074369 8.403125 7.546237 6.171273 36 H 2.932160 4.252794 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246794 9.039211 8.661635 7.387492 6.404956 42 H 11.923441 12.919001 12.744599 11.533577 10.414942 43 H 11.065230 12.224284 12.324732 11.274511 10.011872 44 H 7.094947 8.253683 8.566952 7.790825 6.554460 45 H 5.426291 6.526789 6.825529 6.107143 4.917422 46 H 6.440456 7.428089 7.307358 6.150516 4.919922 47 H 6.779502 7.936372 8.091963 7.127357 5.814958 48 H 7.831839 8.934886 8.934872 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626035 5.614267 6.433268 7.194605 7.204510 33 H 3.176277 3.711884 4.125803 4.112253 3.624207 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340593 9.143454 10.514100 11.166339 10.527682 38 H 10.055287 10.628591 12.014154 12.850220 12.390131 39 H 8.143769 8.172660 9.454015 10.591806 10.577431 40 H 5.892789 6.116259 7.454019 8.466869 8.313124 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324177 3.653333 4.731676 5.436122 5.219456 47 H 4.007229 4.726323 5.636801 5.956638 5.402028 48 H 2.666368 3.192231 3.926180 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117033 4.163293 0.000000 34 H 4.434857 5.044007 4.993932 0.000000 35 H 2.835624 7.123659 4.774172 3.473888 0.000000 36 H 7.861271 8.764081 8.543539 5.214780 5.207965 37 H 9.150641 8.408851 9.278474 5.630705 6.818250 38 H 11.044628 9.160904 10.911519 7.021590 8.942630 39 H 9.440460 7.427859 9.520324 5.018667 8.083984 40 H 7.126352 6.498501 7.599629 2.751377 5.630529 41 H 3.369672 5.279346 4.275034 3.172778 4.523958 42 H 3.390752 7.975480 4.879321 6.933501 6.066878 43 H 2.136528 7.992450 4.119444 6.556798 4.579393 44 H 2.813768 5.156423 2.672540 3.645167 2.555730 45 H 4.109712 4.603856 3.784606 2.558798 3.023235 46 H 4.246722 7.427924 6.272321 2.645041 3.063049 47 H 4.425812 8.602358 6.839895 3.872952 2.511968 48 H 3.061887 7.887112 5.750235 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312094 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303054 4.960268 4.307108 0.000000 40 H 4.764328 4.301391 4.959175 2.472164 0.000000 41 H 8.207376 8.803436 10.084958 7.322853 5.424622 42 H 11.096205 12.249378 13.921537 11.566290 9.484646 43 H 9.735224 11.177740 13.144248 11.542870 9.235228 44 H 6.030017 7.106978 9.060936 8.305962 6.113289 45 H 4.832913 5.529076 7.345063 6.678269 4.606695 46 H 5.806803 6.876028 8.452956 6.377243 4.041471 47 H 5.372138 6.964921 8.865002 7.546066 5.158728 48 H 6.702954 8.111822 9.923882 8.087081 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771737 0.000000 46 H 3.494472 6.390173 6.053967 4.766587 4.410884 47 H 4.896049 6.869608 5.980934 4.904255 4.824941 48 H 3.557450 5.127817 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527517553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000022 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2210. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2275 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2210. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2818 2697. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000040 0.000000803 0.000000355 2 9 0.000000294 0.000001139 0.000000706 3 9 -0.000000538 0.000000295 -0.000000160 4 8 -0.000000146 -0.000000048 -0.000000270 5 7 0.000000734 -0.000000096 0.000000161 6 7 0.000000976 -0.000000678 0.000000326 7 7 0.000000930 -0.000000638 0.000000265 8 7 -0.000000314 0.000000103 -0.000000095 9 7 -0.000000457 -0.000002073 -0.000001240 10 6 0.000000990 -0.000000885 0.000000166 11 6 0.000001046 0.000000032 0.000000510 12 6 0.000000492 0.000000038 0.000000346 13 6 0.000000090 0.000000420 0.000000143 14 6 -0.000000210 0.000000647 0.000000243 15 6 -0.000000675 0.000000820 0.000000026 16 6 -0.000000035 0.000000476 0.000000099 17 6 0.000000008 0.000000366 0.000000104 18 6 -0.000000104 -0.000000079 0.000000058 19 6 -0.000000158 -0.000001861 -0.000000827 20 6 -0.000000182 -0.000000452 -0.000000263 21 6 -0.000000021 -0.000000591 -0.000000394 22 6 -0.000000075 -0.000001008 -0.000000539 23 6 -0.000000403 -0.000001265 -0.000000775 24 6 -0.000000514 -0.000001148 -0.000000913 25 6 -0.000000416 -0.000000756 -0.000000539 26 6 -0.000000024 0.000000516 0.000000245 27 6 -0.000000232 0.000000316 -0.000000027 28 6 -0.000000320 0.000000462 0.000000120 29 6 -0.000000149 0.000000899 0.000000302 30 6 0.000000076 0.000001100 0.000000490 31 6 0.000000093 0.000000934 0.000000506 32 1 0.000001099 -0.000001205 0.000000030 33 1 0.000000988 0.000000152 0.000000646 34 1 -0.000000226 -0.000000187 -0.000000039 35 1 -0.000000056 0.000001009 0.000000419 36 1 0.000000087 0.000000340 0.000000213 37 1 0.000000182 -0.000000382 -0.000000096 38 1 0.000000088 -0.000001147 -0.000000474 39 1 -0.000000631 -0.000001409 -0.000000973 40 1 -0.000000563 -0.000000642 -0.000000592 41 1 -0.000000383 0.000000016 -0.000000210 42 1 -0.000000210 0.000001008 0.000000363 43 1 0.000000167 0.000001408 0.000000753 44 1 0.000000683 0.000000505 0.000000547 45 1 0.000000576 0.000000083 0.000000401 46 1 -0.000000881 0.000000559 -0.000000223 47 1 -0.000000873 0.000001079 0.000000037 48 1 -0.000000760 0.000001027 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000045 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= -2.82D-11 DEPred=-1.47D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00266 0.00304 0.00402 0.00490 Eigenvalues --- 0.00803 0.00947 0.01206 0.01426 0.01627 Eigenvalues --- 0.01799 0.01923 0.02039 0.02069 0.02087 Eigenvalues --- 0.02128 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02244 0.02253 0.02267 0.02300 0.02401 Eigenvalues --- 0.02485 0.02508 0.03128 0.04631 0.04661 Eigenvalues --- 0.04929 0.05120 0.05455 0.05542 0.05584 Eigenvalues --- 0.05723 0.06026 0.06651 0.06728 0.07161 Eigenvalues --- 0.07430 0.08540 0.08575 0.09889 0.12625 Eigenvalues --- 0.15055 0.15570 0.15814 0.15889 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16119 0.16184 0.16890 0.18498 Eigenvalues --- 0.18937 0.19328 0.20825 0.22015 0.22161 Eigenvalues --- 0.22408 0.22971 0.23117 0.23378 0.23900 Eigenvalues --- 0.24009 0.24582 0.24789 0.24865 0.24971 Eigenvalues --- 0.25086 0.25140 0.25814 0.26179 0.26727 Eigenvalues --- 0.27478 0.29402 0.29436 0.29657 0.31196 Eigenvalues --- 0.32494 0.33433 0.34446 0.34493 0.34522 Eigenvalues --- 0.34600 0.34692 0.34819 0.35326 0.35364 Eigenvalues --- 0.35415 0.35446 0.35476 0.35492 0.35624 Eigenvalues --- 0.35693 0.35963 0.36031 0.36388 0.36902 Eigenvalues --- 0.39810 0.40348 0.40988 0.41799 0.42338 Eigenvalues --- 0.42894 0.44206 0.45365 0.45769 0.46555 Eigenvalues --- 0.46803 0.46818 0.47467 0.47539 0.47949 Eigenvalues --- 0.48080 0.48395 0.49172 0.50659 0.51483 Eigenvalues --- 0.52267 0.53692 0.54143 0.56087 0.59267 Eigenvalues --- 0.63541 0.67629 1.26033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.83402779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83662719D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 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D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.626922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343756 -0.040613 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936915 7 7 0 2.679280 12.653630 4.564463 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199171 11.971753 10 6 0 3.039804 11.829205 5.581817 11 6 0 1.457595 12.233517 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370218 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981142 4.681218 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110650 6.362396 10.063648 22 6 0 0.819975 5.786433 10.912739 23 6 0 2.016238 5.273099 10.389649 24 6 0 2.265778 5.345113 9.011978 25 6 0 1.325316 5.920487 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886376 6.081033 33 1 0 0.798195 12.634444 3.524740 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070150 8.961173 37 1 0 -1.020720 6.775714 10.485748 38 1 0 0.630771 5.739087 11.979697 39 1 0 3.190647 4.948030 8.607392 40 1 0 1.513749 5.969312 7.105195 41 1 0 1.961280 8.671033 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087652 4.836918 45 1 0 -0.251064 10.115326 6.147009 46 1 0 -0.490822 6.496987 3.635828 47 1 0 -2.265867 6.520278 3.637770 48 1 0 -1.371841 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447375 3.883063 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193176 3.086292 1.350519 7 N 7.633302 5.323900 5.678410 4.517555 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385851 9 N 9.349135 12.699271 13.139704 9.010133 10.180086 10 C 7.220185 5.842962 6.181294 4.074881 2.083277 11 C 6.595760 4.016522 5.282767 3.829023 1.345632 12 C 4.088675 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188743 11.582811 12.240495 7.975553 9.180440 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202771 6.762267 8.013329 24 C 6.297176 9.316251 9.897200 5.605886 7.153554 25 C 4.981850 7.996991 8.961055 4.468055 6.130000 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008385 6.917914 6.820385 4.797006 3.125481 33 H 6.775793 3.409982 5.107019 4.323312 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040245 6.851771 37 H 4.423352 8.746759 11.359931 6.573337 7.305077 38 H 6.769947 10.822332 12.672198 7.978542 8.813835 39 H 7.122432 9.754843 9.733844 5.794106 7.481664 40 H 4.926475 7.376937 7.951185 3.621254 5.634085 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150117 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772705 2.720713 2.044753 46 H 4.208349 4.651580 5.471096 2.631255 5.190636 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196313 11.292817 7.632421 0.000000 10 C 1.321811 1.358183 5.751517 9.978812 0.000000 11 C 2.203509 1.322465 5.677503 11.358562 2.087324 12 C 2.435166 3.603378 3.376509 10.048977 3.474087 13 C 3.297621 4.423128 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364844 6.793020 16 C 4.719091 6.438235 1.305107 8.894049 5.992590 17 C 6.040684 8.045466 2.306748 7.760499 7.356302 18 C 5.254936 7.380243 1.378678 6.862403 6.562664 19 C 8.263176 10.416542 6.486573 1.163234 9.130114 20 C 5.645799 7.885285 2.462908 5.393072 6.872485 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877863 3.510335 8.358317 23 C 7.209314 9.425745 5.089825 2.592202 8.194234 24 C 6.387428 8.565384 4.252133 3.510752 7.376217 25 C 5.554390 7.757647 2.871245 4.833405 6.675348 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395690 4.503188 5.181388 11.507773 4.786468 28 C 5.481037 5.080230 6.530861 12.820565 5.633199 29 C 6.173674 5.529224 7.207713 13.914087 6.303699 30 C 5.914326 5.426687 6.690327 13.789432 6.206284 31 C 4.907491 4.872130 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372883 9.687484 1.081956 33 H 3.232378 2.149389 6.170397 12.301066 3.147187 34 H 3.264266 5.060678 1.905897 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933555 3.350827 7.717498 8.209985 37 H 6.924965 9.126966 4.073590 5.635911 8.128602 38 H 8.113085 10.343742 5.835922 3.493380 9.155646 39 H 6.647537 8.716826 4.891954 3.494457 7.518473 40 H 5.144618 7.245267 2.525594 5.647240 6.244027 41 H 4.187488 4.578699 4.923092 10.697840 4.595472 42 H 7.121458 6.255961 8.280707 14.914977 7.129191 43 H 6.711339 6.091823 7.452587 14.704128 6.973311 44 H 3.263087 3.954703 4.085541 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986857 2.989970 9.638035 6.684665 47 H 6.643143 7.932922 3.470416 10.546625 7.753332 48 H 6.086296 6.954978 4.179104 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396080 8.971877 8.927517 8.919751 9.263264 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388048 6.411981 6.528073 6.146230 6.768953 22 C 9.270433 7.492053 7.594608 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934185 24 C 8.395115 6.839694 6.597518 6.598951 6.872903 25 C 7.416453 5.641254 5.342359 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926048 34 H 4.417116 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876875 4.951728 5.671584 37 H 8.626630 6.565115 6.820524 6.312857 7.046650 38 H 10.105396 8.352784 8.556144 8.275192 8.863439 39 H 8.648273 7.296832 6.938610 7.074619 7.214776 40 H 6.871320 5.155309 4.626808 4.613649 4.791257 41 H 4.049919 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779104 7.959120 7.076888 8.932429 7.177200 33 H 5.731346 7.622687 7.225766 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379325 5.139143 5.008472 9.884915 6.130421 45 H 2.556995 3.927563 3.540471 8.132492 4.485901 46 H 2.766967 4.795895 4.187356 8.573591 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921765 6.711708 27 C 8.697506 9.604558 9.358083 8.135719 7.051853 28 C 10.080747 10.987744 10.716414 9.471841 8.412638 29 C 10.846384 11.853060 11.707767 10.517476 9.376831 30 C 10.332221 11.439080 11.456817 10.361080 9.131163 31 C 8.978943 10.109830 10.189426 9.146401 7.884622 32 H 7.953402 8.405626 8.137997 7.374223 6.863399 33 H 9.106147 10.073642 10.139034 9.241100 8.182295 34 H 5.102327 5.998085 5.845658 4.729274 3.534898 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404976 42 H 11.923427 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324733 11.274525 10.011886 44 H 7.094913 8.253656 8.566949 7.790845 6.554481 45 H 5.426257 6.526762 6.825527 6.107166 4.917448 46 H 6.440460 7.428089 7.307349 6.150500 4.919905 47 H 6.779513 7.936380 8.091956 7.127337 5.814937 48 H 7.831840 8.934885 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194578 7.204487 33 H 3.176299 3.711920 4.125839 4.112279 3.624219 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340565 9.143428 10.514075 11.166312 10.527653 38 H 10.055267 10.628572 12.014136 12.850201 12.390111 39 H 8.143797 8.172690 9.454044 10.591834 10.577458 40 H 5.892822 6.116294 7.454052 8.466900 8.313153 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666371 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993954 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861266 8.764087 8.543512 5.214778 5.207965 37 H 9.150612 8.408802 9.278405 5.630680 6.818239 38 H 11.044607 9.160876 10.911475 7.021573 8.942623 39 H 9.440486 7.427985 9.520407 5.018694 8.083992 40 H 7.126381 6.498621 7.599715 2.751421 5.630538 41 H 3.369672 5.279329 4.275074 3.172779 4.523959 42 H 3.390752 7.975449 4.879346 6.933501 6.066877 43 H 2.136528 7.992426 4.119444 6.556798 4.579391 44 H 2.813771 5.156423 2.672528 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427926 6.272343 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803412 10.084941 7.322885 5.424661 42 H 11.096203 12.249351 13.921518 11.566318 9.484676 43 H 9.735218 11.177711 13.144227 11.542895 9.235254 44 H 6.029994 7.106919 9.060896 8.306000 6.113333 45 H 4.832897 5.529017 7.345022 6.678309 4.606747 46 H 5.806810 6.876037 8.452960 6.377220 4.041442 47 H 5.372150 6.964944 8.865017 7.546036 5.158691 48 H 6.702961 8.111827 9.923884 8.087065 5.702578 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053972 4.766584 4.410883 47 H 4.896053 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524573863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000023 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3111. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3111. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1332 709. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 0.000000755 0.000000453 2 9 0.000000363 0.000001124 0.000000683 3 9 -0.000000483 0.000000259 -0.000000172 4 8 -0.000000103 -0.000000101 -0.000000149 5 7 0.000000677 -0.000000259 0.000000441 6 7 0.000000745 -0.000000567 0.000000122 7 7 0.000001323 -0.000000589 0.000000433 8 7 -0.000000114 0.000000090 -0.000000149 9 7 -0.000000396 -0.000002106 -0.000001185 10 6 0.000000993 -0.000000745 0.000000062 11 6 0.000000918 -0.000000227 0.000000448 12 6 0.000000595 0.000000233 0.000000335 13 6 -0.000000029 0.000000351 0.000000180 14 6 -0.000000216 0.000000613 0.000000188 15 6 -0.000000737 0.000000896 0.000000020 16 6 -0.000000221 0.000000517 0.000000179 17 6 -0.000000078 0.000000382 0.000000103 18 6 -0.000000161 -0.000000022 -0.000000022 19 6 -0.000000400 -0.000001700 -0.000001045 20 6 -0.000000167 -0.000000461 -0.000000377 21 6 -0.000000031 -0.000000624 -0.000000258 22 6 -0.000000051 -0.000001063 -0.000000513 23 6 -0.000000243 -0.000001351 -0.000000741 24 6 -0.000000448 -0.000001158 -0.000000731 25 6 -0.000000411 -0.000000715 -0.000000587 26 6 -0.000000042 0.000000519 0.000000204 27 6 -0.000000240 0.000000290 0.000000015 28 6 -0.000000381 0.000000538 0.000000043 29 6 -0.000000132 0.000000864 0.000000322 30 6 0.000000051 0.000001087 0.000000589 31 6 0.000000049 0.000000953 0.000000457 32 1 0.000001084 -0.000001220 0.000000034 33 1 0.000000941 0.000000216 0.000000568 34 1 -0.000000189 -0.000000159 -0.000000130 35 1 -0.000000030 0.000000997 0.000000436 36 1 0.000000031 0.000000357 0.000000173 37 1 0.000000176 -0.000000437 -0.000000089 38 1 0.000000056 -0.000001159 -0.000000500 39 1 -0.000000641 -0.000001366 -0.000000991 40 1 -0.000000525 -0.000000626 -0.000000575 41 1 -0.000000388 -0.000000001 -0.000000189 42 1 -0.000000214 0.000001016 0.000000355 43 1 0.000000181 0.000001409 0.000000742 44 1 0.000000694 0.000000488 0.000000632 45 1 0.000000577 0.000000068 0.000000321 46 1 -0.000000849 0.000000545 -0.000000208 47 1 -0.000000849 0.000001082 0.000000027 48 1 -0.000000757 0.000001007 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000031 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= -1.09D-11 DEPred=-1.63D-11 R= 6.71D-01 Trust test= 6.71D-01 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00258 0.00306 0.00402 0.00506 Eigenvalues --- 0.00799 0.00944 0.01198 0.01430 0.01626 Eigenvalues --- 0.01799 0.01923 0.02039 0.02069 0.02087 Eigenvalues --- 0.02128 0.02141 0.02167 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02244 0.02253 0.02267 0.02300 0.02399 Eigenvalues --- 0.02485 0.02507 0.03126 0.04632 0.04658 Eigenvalues --- 0.04910 0.05115 0.05459 0.05541 0.05582 Eigenvalues --- 0.05732 0.06012 0.06628 0.06727 0.07163 Eigenvalues --- 0.07431 0.08536 0.08578 0.09879 0.12624 Eigenvalues --- 0.15034 0.15562 0.15807 0.15891 0.15957 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16019 0.16119 0.16187 0.16897 0.18469 Eigenvalues --- 0.18924 0.19334 0.20772 0.22012 0.22116 Eigenvalues --- 0.22376 0.22970 0.23092 0.23384 0.23901 Eigenvalues --- 0.24009 0.24585 0.24786 0.24863 0.24972 Eigenvalues --- 0.25085 0.25143 0.25817 0.26177 0.26734 Eigenvalues --- 0.27475 0.29417 0.29437 0.29658 0.31201 Eigenvalues --- 0.32479 0.33442 0.34440 0.34487 0.34520 Eigenvalues --- 0.34591 0.34690 0.34818 0.35325 0.35357 Eigenvalues --- 0.35415 0.35446 0.35476 0.35493 0.35617 Eigenvalues --- 0.35690 0.35963 0.36040 0.36385 0.36907 Eigenvalues --- 0.39802 0.40343 0.40951 0.41795 0.42336 Eigenvalues --- 0.42882 0.44195 0.45364 0.45745 0.46556 Eigenvalues --- 0.46786 0.46816 0.47461 0.47551 0.47949 Eigenvalues --- 0.48072 0.48420 0.49147 0.50633 0.51439 Eigenvalues --- 0.52230 0.53682 0.54137 0.56097 0.59254 Eigenvalues --- 0.63562 0.67603 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.80088737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87345905D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11672 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55339 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58366 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00001 -0.00001 1.55609 D18 -0.59003 -0.00000 0.00000 -0.00002 -0.00002 -0.59004 D19 -2.62841 -0.00000 0.00000 -0.00002 -0.00002 -2.62842 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D28 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.083815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979812 6.699717 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392322 9.343746 -0.040617 4 8 0 1.083738 8.428031 4.481594 5 7 0 1.110681 11.215302 5.090258 6 7 0 2.126699 10.941882 5.936929 7 7 0 2.679306 12.653604 4.564461 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766430 4.199189 11.971754 10 6 0 3.039812 11.829187 5.581828 11 6 0 1.457620 12.233498 4.281782 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352617 8.344860 4.380030 15 6 0 -1.370229 7.119804 3.456187 16 6 0 -1.475517 7.895926 5.810565 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981149 4.681233 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110666 6.362365 10.063644 22 6 0 0.819961 5.786406 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265797 5.345155 9.011983 25 6 0 1.325333 5.920525 8.171773 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303899 9.708456 0.660224 29 6 0 0.340393 10.492295 0.044440 30 6 0 -0.778140 10.860162 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886355 6.081052 33 1 0 0.798229 12.634423 3.524721 34 1 0 0.897259 7.979436 5.330463 35 1 0 -2.210777 8.980024 4.144365 36 1 0 -2.733867 7.070139 8.961170 37 1 0 -1.020750 6.775653 10.485742 38 1 0 0.630745 5.739034 11.979690 39 1 0 3.190680 4.948101 8.607400 40 1 0 1.513778 5.969374 7.105203 41 1 0 1.961272 8.671027 2.422526 42 1 0 0.463673 10.805037 -0.986294 43 1 0 -1.564408 11.471547 0.356838 44 1 0 -0.941923 11.087661 4.836914 45 1 0 -0.251067 10.115331 6.147007 46 1 0 -0.490833 6.496992 3.635826 47 1 0 -2.265878 6.520286 3.637773 48 1 0 -1.371854 7.427841 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447384 3.883069 5.609921 2.853082 0.000000 6 N 5.940217 5.185096 6.193194 3.086295 1.350519 7 N 7.633313 5.323910 5.678404 4.517541 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349135 12.699269 13.139699 9.010129 10.180069 10 C 7.220189 5.842970 6.181307 4.074875 2.083277 11 C 6.595774 4.016531 5.282753 3.829007 1.345632 12 C 4.088686 3.015227 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928280 18 C 2.543190 6.359245 8.774848 4.071426 5.348608 19 C 8.188744 11.582809 12.240491 7.975550 9.180425 20 C 3.982807 7.642869 9.471024 4.747996 6.061510 21 C 4.699171 8.734757 10.828189 6.070656 7.055300 22 C 6.073735 9.959971 11.623378 6.957538 7.966094 23 C 6.764584 10.225696 11.202767 6.762265 8.013317 24 C 6.297178 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961042 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800116 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008385 6.917923 6.820405 4.797003 3.125481 33 H 6.775813 3.409992 5.106988 4.323292 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257894 10.605624 6.040246 6.851779 37 H 4.423350 8.746781 11.359947 6.573356 7.305116 38 H 6.769946 10.822346 12.672209 7.978555 8.813859 39 H 7.122434 9.754826 9.733821 5.794083 7.481610 40 H 4.926479 7.376919 7.951162 3.621223 5.634026 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150134 2.316542 6.160255 3.362021 2.072115 45 H 3.497723 3.846417 6.772706 2.720714 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463407 4.388635 6.572770 3.946068 5.962720 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454158 6.447361 0.000000 9 N 9.196289 11.292783 7.632421 0.000000 10 C 1.321811 1.358183 5.751504 9.978778 0.000000 11 C 2.203509 1.322465 5.677495 11.358538 2.087324 12 C 2.435165 3.603378 3.376509 10.048972 3.474087 13 C 3.297625 4.423123 2.970254 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733960 15 C 5.743767 6.946218 3.172090 10.364850 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040681 8.045471 2.306748 7.760500 7.356301 18 C 5.254928 7.380238 1.378678 6.862403 6.562654 19 C 8.263154 10.416511 6.486573 1.163234 9.130082 20 C 5.645787 7.885272 2.462908 5.393073 6.872468 21 C 6.558015 8.809350 3.732675 4.832399 7.739402 22 C 7.283210 9.534996 4.877866 3.510335 8.358320 23 C 7.209294 9.425719 5.089825 2.592202 8.194206 24 C 6.387383 8.565329 4.252131 3.510752 7.376160 25 C 5.554345 7.757596 2.871243 4.833405 6.675294 26 C 4.022043 4.382243 4.426712 11.344536 4.658224 27 C 4.395705 4.503182 5.181387 11.507769 4.786477 28 C 5.481054 5.080227 6.530860 12.820561 5.633212 29 C 6.173690 5.529228 7.207713 13.914084 6.303714 30 C 5.914339 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571369 5.432727 32 H 2.101094 2.151207 6.372867 9.687441 1.081956 33 H 3.232378 2.149390 6.170391 12.301046 3.147187 34 H 3.264262 5.060661 1.905896 8.162668 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209986 37 H 6.924998 9.127008 4.073596 5.635910 8.128638 38 H 8.113104 10.343766 5.835925 3.493380 9.155666 39 H 6.647473 8.716745 4.891951 3.494457 7.518391 40 H 5.144548 7.245188 2.525589 5.647239 6.243947 41 H 4.187502 4.578687 4.923090 10.697835 4.595477 42 H 7.121474 6.255966 8.280706 14.914973 7.129207 43 H 6.711351 6.091835 7.452588 14.704125 6.973326 44 H 3.263085 3.954707 4.085545 10.978413 4.118128 45 H 2.526082 4.187406 2.767280 9.223269 3.753215 46 H 5.648327 6.986846 2.989974 9.638043 6.684661 47 H 6.643144 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214758 4.789600 4.817590 3.915574 4.672450 18 C 6.681892 4.387863 4.269908 3.670713 4.346585 19 C 10.396059 8.971873 8.927515 8.919752 9.263270 20 C 7.401563 5.369090 5.282514 4.933461 5.478186 21 C 8.388067 6.412001 6.528084 6.146234 6.768951 22 C 9.270445 7.492068 7.594616 7.344522 7.885111 23 C 9.277129 7.683346 7.628589 7.543235 7.934190 24 C 8.395071 6.839675 6.597506 6.598949 6.872912 25 C 7.416412 5.641234 5.342346 5.236996 5.562470 26 C 3.319587 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417595 4.729976 3.809727 4.770056 4.655050 29 C 4.715406 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643813 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131759 5.747489 5.876878 4.951727 5.671579 37 H 8.626674 6.565152 6.820545 6.312864 7.046645 38 H 10.105423 8.352808 8.556158 8.275196 8.863437 39 H 8.648207 7.296800 6.938591 7.074615 7.214789 40 H 6.871253 5.155271 4.626782 4.613644 4.791273 41 H 4.049901 3.829037 2.726348 3.862650 3.817544 42 H 5.548067 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081147 4.701149 5.099716 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883201 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722638 3.028464 2.502827 3.717663 1.403255 22 C 5.979250 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206758 4.270214 1.428967 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235855 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224672 7.967878 12.730213 9.097205 31 C 4.534457 6.863062 6.616155 11.491183 7.769879 32 H 6.779097 7.959114 7.076874 8.932390 7.177178 33 H 5.731348 7.622703 7.225769 11.308414 8.093554 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751450 6.896695 42 H 7.643342 10.059210 9.629358 13.923133 10.616100 43 H 6.521971 8.787880 8.672033 13.626735 9.876212 44 H 3.379333 5.139158 5.008481 9.884914 6.130427 45 H 2.556996 3.927573 3.540477 8.132490 4.485905 46 H 2.766967 4.795891 4.187357 8.573599 5.083721 47 H 2.690368 4.482030 4.395354 9.436031 5.582103 48 H 3.436368 5.706802 5.403095 10.241343 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030516 7.921753 6.711695 27 C 8.697514 9.604565 9.358081 8.135706 7.051839 28 C 10.080756 10.987750 10.716411 9.471828 8.412625 29 C 10.846393 11.853068 11.707764 10.517465 9.376819 30 C 10.332232 11.439088 11.456815 10.361069 9.131152 31 C 8.978954 10.109838 10.189425 9.146391 7.884612 32 H 7.953408 8.405624 8.137962 7.374158 6.863340 33 H 9.106169 10.073656 10.139021 9.241061 8.182258 34 H 5.102336 5.998092 5.845656 4.729262 3.534884 35 H 6.804446 8.074367 8.403125 7.546238 6.171275 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661636 7.387496 6.404961 42 H 11.923436 12.918997 12.744599 11.533581 10.414947 43 H 11.065225 12.224279 12.324732 11.274515 10.011876 44 H 7.094936 8.253674 8.566950 7.790831 6.554466 45 H 5.426280 6.526780 6.825527 6.107149 4.917429 46 H 6.440458 7.428089 7.307356 6.150512 4.919918 47 H 6.779506 7.936375 8.091962 7.127352 5.814952 48 H 7.831840 8.934886 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433260 7.194597 7.204503 33 H 3.176283 3.711893 4.125812 4.112260 3.624210 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600519 10.033459 9.220988 37 H 8.340584 9.143446 10.514092 11.166330 10.527673 38 H 10.055280 10.628585 12.014148 12.850213 12.390124 39 H 8.143777 8.172668 9.454023 10.591814 10.577439 40 H 5.892798 6.116269 7.454029 8.466878 8.313133 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044010 4.993937 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543531 5.214779 5.207965 37 H 9.150632 8.408834 9.278452 5.630697 6.818246 38 H 11.044621 9.160891 10.911504 7.021584 8.942627 39 H 9.440467 7.427892 9.520346 5.018674 8.083987 40 H 7.126361 6.498534 7.599654 2.751390 5.630532 41 H 3.369672 5.279340 4.275044 3.172778 4.523959 42 H 3.390752 7.975471 4.879327 6.933501 6.066878 43 H 2.136528 7.992443 4.119444 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427924 6.272327 2.645040 3.063049 47 H 4.425812 8.602358 6.839898 3.872952 2.511968 48 H 3.061887 7.887110 5.750240 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312101 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803428 10.084952 7.322861 5.424633 42 H 11.096204 12.249369 13.921531 11.566298 9.484655 43 H 9.735222 11.177731 13.144241 11.542876 9.235235 44 H 6.030010 7.106960 9.060923 8.305972 6.113302 45 H 4.832908 5.529058 7.345049 6.678280 4.606710 46 H 5.806805 6.876032 8.452958 6.377237 4.041463 47 H 5.372142 6.964929 8.865007 7.546058 5.158718 48 H 6.702956 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766586 4.410884 47 H 4.896050 6.869610 5.980935 4.904254 4.824942 48 H 3.557451 5.127818 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527287557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3144 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2422 1733. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000046 0.000000816 0.000000342 2 9 0.000000307 0.000001140 0.000000701 3 9 -0.000000532 0.000000287 -0.000000157 4 8 -0.000000189 -0.000000043 -0.000000181 5 7 0.000000861 -0.000000066 0.000000235 6 7 0.000000841 -0.000000666 0.000000206 7 7 0.000000960 -0.000000533 0.000000210 8 7 -0.000000284 0.000000077 -0.000000024 9 7 -0.000000414 -0.000002099 -0.000001200 10 6 0.000000997 -0.000000959 0.000000256 11 6 0.000000929 -0.000000095 0.000000481 12 6 0.000000533 0.000000125 0.000000367 13 6 0.000000082 0.000000378 0.000000151 14 6 -0.000000201 0.000000669 0.000000217 15 6 -0.000000687 0.000000821 0.000000012 16 6 -0.000000080 0.000000476 0.000000139 17 6 0.000000044 0.000000341 0.000000128 18 6 -0.000000088 -0.000000044 -0.000000054 19 6 -0.000000278 -0.000001790 -0.000000935 20 6 -0.000000194 -0.000000447 -0.000000295 21 6 0.000000009 -0.000000610 -0.000000343 22 6 -0.000000061 -0.000001019 -0.000000527 23 6 -0.000000363 -0.000001279 -0.000000784 24 6 -0.000000501 -0.000001158 -0.000000852 25 6 -0.000000407 -0.000000763 -0.000000530 26 6 -0.000000025 0.000000517 0.000000231 27 6 -0.000000257 0.000000318 0.000000001 28 6 -0.000000300 0.000000466 0.000000090 29 6 -0.000000161 0.000000896 0.000000305 30 6 0.000000054 0.000001105 0.000000518 31 6 0.000000113 0.000000919 0.000000500 32 1 0.000001139 -0.000001197 0.000000048 33 1 0.000001012 0.000000156 0.000000652 34 1 -0.000000201 -0.000000162 -0.000000118 35 1 -0.000000055 0.000000996 0.000000425 36 1 0.000000060 0.000000345 0.000000214 37 1 0.000000171 -0.000000392 -0.000000094 38 1 0.000000081 -0.000001151 -0.000000493 39 1 -0.000000643 -0.000001393 -0.000000974 40 1 -0.000000553 -0.000000635 -0.000000585 41 1 -0.000000385 0.000000013 -0.000000210 42 1 -0.000000209 0.000001012 0.000000356 43 1 0.000000173 0.000001408 0.000000749 44 1 0.000000685 0.000000488 0.000000573 45 1 0.000000573 0.000000076 0.000000364 46 1 -0.000000879 0.000000556 -0.000000221 47 1 -0.000000870 0.000001080 0.000000038 48 1 -0.000000759 0.000001020 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000030 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= 2.14D-11 DEPred=-8.08D-12 R=-2.64D+00 Trust test=-2.64D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 Eigenvalues --- 0.00184 0.00265 0.00304 0.00399 0.00491 Eigenvalues --- 0.00803 0.00947 0.01206 0.01427 0.01627 Eigenvalues --- 0.01799 0.01923 0.02039 0.02069 0.02083 Eigenvalues --- 0.02128 0.02142 0.02167 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02244 0.02253 0.02267 0.02300 0.02400 Eigenvalues --- 0.02485 0.02508 0.03132 0.04631 0.04661 Eigenvalues --- 0.04930 0.05117 0.05454 0.05540 0.05583 Eigenvalues --- 0.05721 0.06027 0.06650 0.06725 0.07157 Eigenvalues --- 0.07427 0.08539 0.08578 0.09888 0.12625 Eigenvalues --- 0.15048 0.15572 0.15809 0.15893 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16019 0.16120 0.16183 0.16890 0.18509 Eigenvalues --- 0.18965 0.19334 0.20776 0.22016 0.22158 Eigenvalues --- 0.22403 0.22969 0.23130 0.23378 0.23913 Eigenvalues --- 0.24005 0.24583 0.24785 0.24865 0.24970 Eigenvalues --- 0.25087 0.25144 0.25817 0.26163 0.26729 Eigenvalues --- 0.27479 0.29408 0.29437 0.29650 0.31197 Eigenvalues --- 0.32487 0.33426 0.34455 0.34519 0.34532 Eigenvalues --- 0.34681 0.34695 0.34832 0.35326 0.35365 Eigenvalues --- 0.35415 0.35446 0.35476 0.35492 0.35625 Eigenvalues --- 0.35692 0.35963 0.36032 0.36457 0.36904 Eigenvalues --- 0.39798 0.40367 0.40982 0.41801 0.42337 Eigenvalues --- 0.42892 0.44184 0.45365 0.45767 0.46556 Eigenvalues --- 0.46786 0.46817 0.47469 0.47548 0.47941 Eigenvalues --- 0.48060 0.48407 0.49155 0.50606 0.51441 Eigenvalues --- 0.52272 0.53684 0.54135 0.56077 0.59288 Eigenvalues --- 0.63558 0.67877 1.26021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.57259766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84443899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.838079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343755 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679282 12.653628 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199172 11.971753 10 6 0 3.039804 11.829203 5.581818 11 6 0 1.457597 12.233515 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277724 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681219 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362393 10.063648 22 6 0 0.819974 5.786431 10.912738 23 6 0 2.016239 5.273100 10.389649 24 6 0 2.265780 5.345116 9.011978 25 6 0 1.325317 5.920490 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886374 6.081035 33 1 0 0.798198 12.634442 3.524739 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733861 7.070149 8.961173 37 1 0 -1.020722 6.775709 10.485748 38 1 0 0.630769 5.739083 11.979696 39 1 0 3.190650 4.948035 8.607393 40 1 0 1.513751 5.969317 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463679 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 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6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188743 11.582811 12.240494 7.975552 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828182 6.070647 7.055283 22 C 6.073735 9.959963 11.623372 6.957531 7.966083 23 C 6.764583 10.225697 11.202770 6.762266 8.013328 24 C 6.297176 9.316251 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820386 4.797005 3.125481 33 H 6.775795 3.409984 5.107017 4.323310 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257888 10.605625 6.040245 6.851771 37 H 4.423352 8.746761 11.359932 6.573339 7.305080 38 H 6.769947 10.822333 12.672198 7.978543 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481659 40 H 4.926476 7.376936 7.951183 3.621252 5.634080 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443067 44 H 4.150118 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846419 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447372 0.000000 9 N 9.196310 11.292813 7.632421 0.000000 10 C 1.321811 1.358183 5.751516 9.978808 0.000000 11 C 2.203509 1.322465 5.677503 11.358559 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364844 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040683 8.045466 2.306748 7.760499 7.356301 18 C 5.254935 7.380242 1.378678 6.862403 6.562663 19 C 8.263173 10.416538 6.486573 1.163234 9.130111 20 C 5.645798 7.885283 2.462908 5.393072 6.872483 21 C 6.558004 8.809335 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877864 3.510335 8.358317 23 C 7.209311 9.425742 5.089825 2.592202 8.194231 24 C 6.387424 8.565379 4.252132 3.510752 7.376212 25 C 5.554386 7.757642 2.871245 4.833405 6.675343 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395692 4.503187 5.181388 11.507772 4.786469 28 C 5.481039 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529224 7.207713 13.914087 6.303701 30 C 5.914328 5.426688 6.690327 13.789431 6.206285 31 C 4.907492 4.872131 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372881 9.687479 1.081956 33 H 3.232378 2.149389 6.170396 12.301064 3.147187 34 H 3.264266 5.060676 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933555 3.350827 7.717498 8.209985 37 H 6.924967 9.126969 4.073591 5.635911 8.128604 38 H 8.113086 10.343743 5.835922 3.493380 9.155647 39 H 6.647532 8.716819 4.891954 3.494457 7.518466 40 H 5.144612 7.245261 2.525594 5.647240 6.244020 41 H 4.187489 4.578698 4.923092 10.697839 4.595472 42 H 7.121459 6.255961 8.280707 14.914977 7.129193 43 H 6.711340 6.091825 7.452587 14.704127 6.973313 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986856 2.989970 9.638035 6.684664 47 H 6.643143 7.932922 3.470416 10.546626 7.753332 48 H 6.086297 6.954978 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387859 4.269906 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594608 7.344519 7.885111 23 C 9.277145 7.683348 7.628590 7.543234 7.934185 24 C 8.395111 6.839693 6.597517 6.598951 6.872904 25 C 7.416450 5.641253 5.342358 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131747 5.747479 5.876875 4.951728 5.671583 37 H 8.626634 6.565118 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648268 7.296829 6.938609 7.074618 7.214777 40 H 6.871314 5.155306 4.626806 4.613649 4.791258 41 H 4.049917 3.829037 2.726348 3.862651 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076886 8.932425 7.177197 33 H 5.731346 7.622688 7.225766 11.308430 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583013 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139144 5.008472 9.884915 6.130421 45 H 2.556995 3.927563 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187356 8.573592 5.083718 47 H 2.690369 4.482036 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030517 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846384 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439080 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953402 8.405625 8.137993 7.374217 6.863394 33 H 9.106148 10.073643 10.139033 9.241097 8.182292 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661638 7.387509 6.404974 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094914 8.253657 8.566949 7.790844 6.554480 45 H 5.426259 6.526763 6.825527 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150501 4.919906 47 H 6.779513 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614248 6.433243 7.194579 7.204488 33 H 3.176298 3.711918 4.125837 4.112278 3.624219 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850201 12.390112 39 H 8.143795 8.172688 9.454042 10.591832 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993952 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543513 5.214778 5.207965 37 H 9.150613 8.408803 9.278408 5.630681 6.818240 38 H 11.044608 9.160876 10.911477 7.021573 8.942624 39 H 9.440484 7.427977 9.520402 5.018692 8.083991 40 H 7.126380 6.498613 7.599710 2.751419 5.630537 41 H 3.369672 5.279330 4.275072 3.172779 4.523959 42 H 3.390752 7.975451 4.879345 6.933501 6.066877 43 H 2.136528 7.992428 4.119445 6.556798 4.579391 44 H 2.813771 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803413 10.084941 7.322883 5.424658 42 H 11.096203 12.249352 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144228 11.542893 9.235252 44 H 6.029995 7.106923 9.060898 8.305998 6.113331 45 H 4.832898 5.529020 7.345024 6.678307 4.606744 46 H 5.806809 6.876037 8.452960 6.377221 4.041443 47 H 5.372150 6.964943 8.865016 7.546038 5.158693 48 H 6.702961 8.111827 9.923883 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525041656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000013 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 3014 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3642 726. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000028 0.000000768 0.000000426 2 9 0.000000351 0.000001131 0.000000687 3 9 -0.000000492 0.000000262 -0.000000169 4 8 -0.000000129 -0.000000089 -0.000000132 5 7 0.000000724 -0.000000256 0.000000436 6 7 0.000000716 -0.000000529 0.000000064 7 7 0.000001306 -0.000000532 0.000000371 8 7 -0.000000171 0.000000089 -0.000000090 9 7 -0.000000444 -0.000002075 -0.000001229 10 6 0.000001004 -0.000000826 0.000000153 11 6 0.000000896 -0.000000263 0.000000477 12 6 0.000000593 0.000000235 0.000000357 13 6 -0.000000009 0.000000356 0.000000176 14 6 -0.000000215 0.000000645 0.000000180 15 6 -0.000000720 0.000000877 0.000000015 16 6 -0.000000153 0.000000492 0.000000187 17 6 -0.000000036 0.000000352 0.000000142 18 6 -0.000000133 -0.000000006 -0.000000098 19 6 -0.000000159 -0.000001856 -0.000000827 20 6 -0.000000180 -0.000000465 -0.000000347 21 6 -0.000000033 -0.000000614 -0.000000312 22 6 -0.000000196 -0.000000998 -0.000000465 23 6 -0.000000332 -0.000001291 -0.000000818 24 6 -0.000000433 -0.000001143 -0.000000903 25 6 -0.000000455 -0.000000699 -0.000000582 26 6 -0.000000043 0.000000518 0.000000213 27 6 -0.000000251 0.000000297 0.000000015 28 6 -0.000000359 0.000000521 0.000000046 29 6 -0.000000144 0.000000872 0.000000321 30 6 0.000000047 0.000001093 0.000000577 31 6 0.000000072 0.000000939 0.000000464 32 1 0.000001094 -0.000001206 0.000000029 33 1 0.000000952 0.000000208 0.000000566 34 1 -0.000000184 -0.000000159 -0.000000146 35 1 -0.000000039 0.000000993 0.000000435 36 1 0.000000034 0.000000358 0.000000173 37 1 0.000000181 -0.000000446 -0.000000090 38 1 0.000000067 -0.000001179 -0.000000475 39 1 -0.000000609 -0.000001371 -0.000000977 40 1 -0.000000520 -0.000000618 -0.000000563 41 1 -0.000000383 -0.000000001 -0.000000195 42 1 -0.000000213 0.000001015 0.000000355 43 1 0.000000182 0.000001409 0.000000743 44 1 0.000000689 0.000000488 0.000000623 45 1 0.000000573 0.000000067 0.000000317 46 1 -0.000000858 0.000000547 -0.000000211 47 1 -0.000000856 0.000001083 0.000000032 48 1 -0.000000759 0.000001010 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000039 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= -2.09D-11 DEPred=-6.84D-12 R= 3.06D+00 Trust test= 3.06D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 Eigenvalues --- 0.00187 0.00257 0.00307 0.00400 0.00514 Eigenvalues --- 0.00799 0.00943 0.01193 0.01428 0.01626 Eigenvalues --- 0.01799 0.01922 0.02038 0.02069 0.02079 Eigenvalues --- 0.02128 0.02141 0.02167 0.02175 0.02184 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02244 0.02253 0.02267 0.02300 0.02397 Eigenvalues --- 0.02485 0.02507 0.03129 0.04631 0.04658 Eigenvalues --- 0.04906 0.05113 0.05457 0.05541 0.05581 Eigenvalues --- 0.05738 0.06005 0.06622 0.06724 0.07159 Eigenvalues --- 0.07427 0.08537 0.08582 0.09874 0.12627 Eigenvalues --- 0.15051 0.15562 0.15801 0.15895 0.15957 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16019 0.16120 0.16187 0.16902 0.18455 Eigenvalues --- 0.18944 0.19337 0.20775 0.22011 0.22102 Eigenvalues --- 0.22344 0.22967 0.23107 0.23385 0.23916 Eigenvalues --- 0.24003 0.24580 0.24783 0.24864 0.24970 Eigenvalues --- 0.25086 0.25147 0.25821 0.26162 0.26744 Eigenvalues --- 0.27479 0.29416 0.29437 0.29647 0.31198 Eigenvalues --- 0.32476 0.33436 0.34454 0.34518 0.34522 Eigenvalues --- 0.34626 0.34690 0.34829 0.35326 0.35358 Eigenvalues --- 0.35415 0.35446 0.35477 0.35492 0.35618 Eigenvalues --- 0.35690 0.35963 0.36040 0.36425 0.36905 Eigenvalues --- 0.39735 0.40367 0.41034 0.41814 0.42333 Eigenvalues --- 0.42882 0.44179 0.45365 0.45679 0.46547 Eigenvalues --- 0.46760 0.46816 0.47471 0.47550 0.47939 Eigenvalues --- 0.48053 0.48432 0.49137 0.50587 0.51360 Eigenvalues --- 0.52228 0.53678 0.54130 0.56085 0.59270 Eigenvalues --- 0.63563 0.67882 1.26015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.04295490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87275207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.370085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699717 2 9 0 -1.992311 10.817552 2.789944 3 9 0 2.392318 9.343741 -0.040620 4 8 0 1.083737 8.428032 4.481593 5 7 0 1.110684 11.215301 5.090258 6 7 0 2.126698 10.941882 5.936932 7 7 0 2.679314 12.653596 4.564459 8 7 0 -0.489482 7.380066 6.492421 9 7 0 3.766432 4.199193 11.971755 10 6 0 3.039816 11.829183 5.581830 11 6 0 1.457628 12.233493 4.281778 12 6 0 -0.109578 10.439136 5.114531 13 6 0 -0.053060 9.196332 4.183066 14 6 0 -1.352618 8.344862 4.380032 15 6 0 -1.370232 7.119806 3.456189 16 6 0 -1.475517 7.895928 5.810566 17 6 0 -2.183675 7.277715 8.054574 18 6 0 -0.864121 7.030265 7.772279 19 6 0 2.981151 4.681236 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110672 6.362352 10.063643 22 6 0 0.819955 5.786394 10.912733 23 6 0 2.016244 5.273111 10.389650 24 6 0 2.265805 5.345171 9.011985 25 6 0 1.325339 5.920540 8.171776 26 6 0 0.072412 9.645730 2.731194 27 6 0 1.188934 9.284080 1.975296 28 6 0 1.303896 9.708454 0.660222 29 6 0 0.340391 10.492293 0.044438 30 6 0 -0.778142 10.860162 0.785750 31 6 0 -0.891004 10.436041 2.100111 32 1 0 3.998009 11.886350 6.081057 33 1 0 0.798241 12.634416 3.524714 34 1 0 0.897258 7.979437 5.330463 35 1 0 -2.210778 8.980027 4.144367 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020762 6.775629 10.485739 38 1 0 0.630734 5.739012 11.979687 39 1 0 3.190693 4.948127 8.607404 40 1 0 1.513789 5.969398 7.105207 41 1 0 1.961269 8.671025 2.422524 42 1 0 0.463670 10.805035 -0.986295 43 1 0 -1.564410 11.471548 0.356838 44 1 0 -0.941921 11.087664 4.836913 45 1 0 -0.251067 10.115333 6.147006 46 1 0 -0.490837 6.496993 3.635826 47 1 0 -2.265882 6.520289 3.637775 48 1 0 -1.371858 7.427843 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447387 3.883070 5.609922 2.853080 0.000000 6 N 5.940218 5.185098 6.193201 3.086296 1.350518 7 N 7.633317 5.323913 5.678403 4.517536 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385842 9 N 9.349136 12.699269 13.139700 9.010130 10.180067 10 C 7.220190 5.842973 6.181312 4.074874 2.083277 11 C 6.595779 4.016533 5.282749 3.829002 1.345632 12 C 4.088690 3.015227 5.833949 2.422633 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808436 5.597350 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269136 17 C 1.714591 6.346920 9.525772 4.976484 5.928283 18 C 2.543190 6.359247 8.774848 4.071426 5.348609 19 C 8.188745 11.582810 12.240491 7.975550 9.180423 20 C 3.982807 7.642870 9.471024 4.747997 6.061509 21 C 4.699171 8.734762 10.828193 6.070661 7.055309 22 C 6.073734 9.959975 11.623381 6.957542 7.966101 23 C 6.764584 10.225697 11.202767 6.762265 8.013315 24 C 6.297178 9.316239 9.897183 5.605869 7.153508 25 C 4.981852 7.996977 8.961037 4.468035 6.129953 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844375 3.617332 2.353043 4.949958 5.155229 30 C 6.932241 2.343675 3.610296 4.800116 4.714083 31 C 5.611861 1.354363 4.068912 3.688246 3.681709 32 H 8.008385 6.917926 6.820413 4.797002 3.125481 33 H 6.775820 3.409995 5.106978 4.323285 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257896 10.605624 6.040247 6.851783 37 H 4.423350 8.746789 11.359954 6.573364 7.305133 38 H 6.769945 10.822353 12.672215 7.978562 8.813871 39 H 7.122435 9.754820 9.733814 5.794075 7.481592 40 H 4.926480 7.376912 7.951153 3.621211 5.634004 41 H 6.560884 4.513687 2.589484 2.251416 3.783337 42 H 8.877831 4.504662 2.597954 5.994367 6.124659 43 H 7.374782 2.555546 4.510125 5.769686 5.443074 44 H 4.150140 2.316542 6.160255 3.362021 2.072115 45 H 3.497727 3.846416 6.772707 2.720715 2.044752 46 H 4.208341 4.651577 5.471088 2.631257 5.190632 47 H 3.463403 4.388636 6.572769 3.946068 5.962720 48 H 4.611384 3.467148 4.882056 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447358 0.000000 9 N 9.196285 11.292776 7.632421 0.000000 10 C 1.321811 1.358183 5.751500 9.978770 0.000000 11 C 2.203508 1.322465 5.677493 11.358534 2.087324 12 C 2.435165 3.603378 3.376509 10.048973 3.474087 13 C 3.297626 4.423121 2.970254 10.011173 4.295849 14 C 4.612385 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793018 16 C 4.719085 6.438231 1.305107 8.894050 5.992583 17 C 6.040682 8.045474 2.306748 7.760501 7.356301 18 C 5.254926 7.380237 1.378678 6.862404 6.562652 19 C 8.263149 10.416504 6.486574 1.163234 9.130075 20 C 5.645784 7.885270 2.462908 5.393073 6.872465 21 C 6.558023 8.809359 3.732676 4.832399 7.739410 22 C 7.283216 9.535002 4.877867 3.510336 8.358326 23 C 7.209290 9.425713 5.089825 2.592202 8.194200 24 C 6.387368 8.565311 4.252130 3.510752 7.376142 25 C 5.554330 7.757579 2.871242 4.833405 6.675276 26 C 4.022046 4.382243 4.426712 11.344536 4.658226 27 C 4.395711 4.503181 5.181386 11.507770 4.786481 28 C 5.481060 5.080227 6.530860 12.820562 5.633217 29 C 6.173695 5.529230 7.207712 13.914084 6.303719 30 C 5.914343 5.426698 6.690327 13.789429 6.206302 31 C 4.907504 4.872139 5.365872 12.571369 5.432730 32 H 2.101094 2.151207 6.372863 9.687431 1.081956 33 H 3.232378 2.149390 6.170389 12.301042 3.147187 34 H 3.264262 5.060657 1.905896 8.162668 4.412967 35 H 5.086833 6.130627 3.322062 10.947667 6.144324 36 H 6.910972 8.933568 3.350827 7.717502 8.209987 37 H 6.925014 9.127027 4.073598 5.635910 8.128655 38 H 8.113116 10.343779 5.835926 3.493380 9.155678 39 H 6.647450 8.716717 4.891949 3.494458 7.518363 40 H 5.144523 7.245160 2.525587 5.647240 6.243918 41 H 4.187508 4.578684 4.923089 10.697836 4.595481 42 H 7.121480 6.255968 8.280706 14.914974 7.129213 43 H 6.711354 6.091839 7.452588 14.704125 6.973330 44 H 3.263084 3.954708 4.085546 10.978414 4.118128 45 H 2.526080 4.187406 2.767280 9.223270 3.753214 46 H 5.648328 6.986843 2.989975 9.638046 6.684660 47 H 6.643144 7.932916 3.470420 10.546635 7.753330 48 H 6.086304 6.954973 4.179108 11.326752 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214763 4.789604 4.817591 3.915574 4.672448 18 C 6.681893 4.387865 4.269909 3.670713 4.346585 19 C 10.396054 8.971874 8.927516 8.919753 9.263272 20 C 7.401562 5.369092 5.282515 4.933462 5.478186 21 C 8.388076 6.412010 6.528089 6.146236 6.768950 22 C 9.270452 7.492075 7.594621 7.344524 7.885111 23 C 9.277126 7.683346 7.628589 7.543235 7.934191 24 C 8.395057 6.839669 6.597502 6.598949 6.872916 25 C 7.416398 5.641227 5.342341 5.236995 5.562473 26 C 3.319585 2.518513 1.525002 2.538038 2.997854 27 C 3.753810 3.588187 2.534659 3.622758 3.664213 28 C 4.417593 4.729976 3.809727 4.770056 4.655049 29 C 4.715405 5.090299 4.354601 5.125925 5.093126 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638135 7.643813 33 H 1.081053 2.858480 3.602576 4.874221 5.926034 34 H 4.417096 2.666545 1.923657 2.469575 3.064863 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131764 5.747494 5.876880 4.951727 5.671576 37 H 8.626693 6.565167 6.820554 6.312867 7.046643 38 H 10.105436 8.352819 8.556164 8.275198 8.863435 39 H 8.648185 7.296789 6.938584 7.074613 7.214793 40 H 6.871229 5.155256 4.626773 4.613643 4.791278 41 H 4.049896 3.829037 2.726348 3.862650 3.817543 42 H 5.548067 6.138614 5.438495 6.176473 6.056382 43 H 5.011828 5.081147 4.701149 5.099717 5.346151 44 H 2.716419 1.091080 2.189687 2.810761 4.223002 45 H 3.299290 1.091271 2.177345 2.733164 4.179260 46 H 6.092716 4.227578 2.788826 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740267 6.610841 5.699174 0.000000 20 C 3.597320 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028463 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327683 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247863 5.755891 10.289686 6.762626 27 C 4.871916 7.235856 6.549789 10.518401 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906218 9.546101 30 C 5.875525 8.224673 7.967878 12.730213 9.097206 31 C 4.534458 6.863064 6.616156 11.491183 7.769880 32 H 6.779095 7.959113 7.076871 8.932380 7.177173 33 H 5.731349 7.622709 7.225771 11.308411 8.093554 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741354 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035372 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751450 6.896695 42 H 7.643342 10.059211 9.629358 13.923133 10.616101 43 H 6.521971 8.787881 8.672033 13.626736 9.876212 44 H 3.379335 5.139164 5.008484 9.884916 6.130429 45 H 2.556997 3.927577 3.540479 8.132492 4.485907 46 H 2.766967 4.795889 4.187357 8.573601 5.083722 47 H 2.690367 4.482026 4.395353 9.436033 5.582103 48 H 3.436368 5.706800 5.403095 10.241345 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036099 9.076942 9.030516 7.921749 6.711691 27 C 8.697519 9.604569 9.358081 8.135702 7.051835 28 C 10.080760 10.987754 10.716412 9.471824 8.412621 29 C 10.846397 11.853072 11.707765 10.517461 9.376815 30 C 10.332236 11.439092 11.456816 10.361066 9.131149 31 C 8.978959 10.109842 10.189426 9.146387 7.884608 32 H 7.953414 8.405628 8.137954 7.374137 6.863320 33 H 9.106179 10.073664 10.139018 9.241049 8.182246 34 H 5.102340 5.998096 5.845657 4.729258 3.534879 35 H 6.804447 8.074369 8.403125 7.546237 6.171274 36 H 2.932160 4.252794 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246793 9.039211 8.661636 7.387492 6.404956 42 H 11.923440 12.919001 12.744599 11.533578 10.414943 43 H 11.065229 12.224283 12.324732 11.274512 10.011873 44 H 7.094946 8.253682 8.566951 7.790825 6.554461 45 H 5.426290 6.526788 6.825529 6.107143 4.917422 46 H 6.440457 7.428089 7.307358 6.150516 4.919922 47 H 6.779502 7.936372 8.091963 7.127357 5.814957 48 H 7.831839 8.934886 8.934872 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626034 5.614266 6.433268 7.194604 7.204509 33 H 3.176277 3.711884 4.125803 4.112254 3.624207 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340592 9.143453 10.514099 11.166338 10.527681 38 H 10.055287 10.628591 12.014154 12.850220 12.390130 39 H 8.143770 8.172661 9.454015 10.591807 10.577432 40 H 5.892790 6.116260 7.454020 8.466870 8.313125 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324177 3.653333 4.731676 5.436122 5.219456 47 H 4.007230 4.726323 5.636801 5.956638 5.402028 48 H 2.666369 3.192231 3.926180 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469449 0.000000 33 H 3.117033 4.163293 0.000000 34 H 4.434857 5.044007 4.993932 0.000000 35 H 2.835623 7.123659 4.774172 3.473888 0.000000 36 H 7.861271 8.764082 8.543539 5.214780 5.207965 37 H 9.150640 8.408850 9.278472 5.630704 6.818249 38 H 11.044627 9.160903 10.911518 7.021589 8.942629 39 H 9.440461 7.427861 9.520325 5.018667 8.083985 40 H 7.126353 6.498503 7.599631 2.751378 5.630530 41 H 3.369672 5.279346 4.275035 3.172778 4.523958 42 H 3.390752 7.975479 4.879321 6.933501 6.066878 43 H 2.136528 7.992449 4.119443 6.556798 4.579393 44 H 2.813768 5.156423 2.672540 3.645167 2.555730 45 H 4.109712 4.603856 3.784606 2.558797 3.023236 46 H 4.246722 7.427924 6.272322 2.645041 3.063049 47 H 4.425812 8.602358 6.839895 3.872952 2.511968 48 H 3.061887 7.887112 5.750236 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312095 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303054 4.960268 4.307108 0.000000 40 H 4.764327 4.301390 4.959176 2.472164 0.000000 41 H 8.207377 8.803435 10.084958 7.322853 5.424623 42 H 11.096205 12.249377 13.921537 11.566291 9.484647 43 H 9.735223 11.177739 13.144248 11.542870 9.235228 44 H 6.030016 7.106976 9.060935 8.305962 6.113290 45 H 4.832912 5.529074 7.345061 6.678270 4.606695 46 H 5.806803 6.876029 8.452956 6.377243 4.041470 47 H 5.372138 6.964922 8.865002 7.546066 5.158728 48 H 6.702954 8.111822 9.923882 8.087081 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771737 0.000000 46 H 3.494472 6.390173 6.053967 4.766587 4.410884 47 H 4.896049 6.869608 5.980934 4.904255 4.824942 48 H 3.557450 5.127817 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527230494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000021 -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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2449 2234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2422 1733. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000803 0.000000352 2 9 0.000000293 0.000001141 0.000000709 3 9 -0.000000543 0.000000295 -0.000000156 4 8 -0.000000158 -0.000000051 -0.000000256 5 7 0.000000740 -0.000000101 0.000000175 6 7 0.000000963 -0.000000681 0.000000315 7 7 0.000000932 -0.000000629 0.000000265 8 7 -0.000000313 0.000000108 -0.000000110 9 7 -0.000000425 -0.000002092 -0.000001211 10 6 0.000000984 -0.000000885 0.000000165 11 6 0.000001049 0.000000026 0.000000507 12 6 0.000000499 0.000000049 0.000000348 13 6 0.000000088 0.000000411 0.000000144 14 6 -0.000000209 0.000000651 0.000000243 15 6 -0.000000675 0.000000820 0.000000026 16 6 -0.000000038 0.000000478 0.000000090 17 6 -0.000000009 0.000000365 0.000000114 18 6 -0.000000110 -0.000000069 0.000000044 19 6 -0.000000361 -0.000001737 -0.000001009 20 6 -0.000000170 -0.000000458 -0.000000257 21 6 0.000000011 -0.000000612 -0.000000363 22 6 0.000000062 -0.000001072 -0.000000576 23 6 -0.000000370 -0.000001283 -0.000000751 24 6 -0.000000520 -0.000001166 -0.000000752 25 6 -0.000000390 -0.000000773 -0.000000512 26 6 -0.000000027 0.000000516 0.000000242 27 6 -0.000000238 0.000000317 -0.000000023 28 6 -0.000000310 0.000000460 0.000000114 29 6 -0.000000150 0.000000898 0.000000303 30 6 0.000000073 0.000001100 0.000000492 31 6 0.000000098 0.000000928 0.000000509 32 1 0.000001099 -0.000001206 0.000000030 33 1 0.000000989 0.000000153 0.000000643 34 1 -0.000000217 -0.000000181 -0.000000052 35 1 -0.000000055 0.000001006 0.000000421 36 1 0.000000083 0.000000340 0.000000216 37 1 0.000000169 -0.000000376 -0.000000093 38 1 0.000000087 -0.000001143 -0.000000502 39 1 -0.000000656 -0.000001396 -0.000000969 40 1 -0.000000563 -0.000000639 -0.000000607 41 1 -0.000000382 0.000000016 -0.000000209 42 1 -0.000000209 0.000001008 0.000000363 43 1 0.000000167 0.000001408 0.000000753 44 1 0.000000682 0.000000506 0.000000547 45 1 0.000000576 0.000000081 0.000000398 46 1 -0.000000881 0.000000558 -0.000000224 47 1 -0.000000873 0.000001079 0.000000038 48 1 -0.000000759 0.000001027 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000043 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= 4.55D-12 DEPred=-1.37D-11 R=-3.32D-01 Trust test=-3.32D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 Eigenvalues --- 0.00183 0.00266 0.00304 0.00400 0.00491 Eigenvalues --- 0.00803 0.00946 0.01206 0.01426 0.01626 Eigenvalues --- 0.01799 0.01923 0.02040 0.02069 0.02086 Eigenvalues --- 0.02128 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02245 0.02253 0.02267 0.02300 0.02400 Eigenvalues --- 0.02485 0.02510 0.03117 0.04629 0.04662 Eigenvalues --- 0.04928 0.05122 0.05457 0.05540 0.05583 Eigenvalues --- 0.05720 0.06027 0.06648 0.06723 0.07156 Eigenvalues --- 0.07425 0.08543 0.08576 0.09890 0.12623 Eigenvalues --- 0.15058 0.15573 0.15815 0.15893 0.15958 Eigenvalues --- 0.15998 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16120 0.16186 0.16897 0.18499 Eigenvalues --- 0.18956 0.19326 0.20813 0.22017 0.22163 Eigenvalues --- 0.22399 0.22972 0.23133 0.23378 0.23915 Eigenvalues --- 0.24010 0.24583 0.24785 0.24862 0.24974 Eigenvalues --- 0.25088 0.25145 0.25820 0.26186 0.26727 Eigenvalues --- 0.27483 0.29410 0.29442 0.29620 0.31193 Eigenvalues --- 0.32521 0.33434 0.34452 0.34506 0.34521 Eigenvalues --- 0.34616 0.34695 0.34808 0.35326 0.35366 Eigenvalues --- 0.35415 0.35448 0.35477 0.35492 0.35626 Eigenvalues --- 0.35693 0.35963 0.36040 0.36396 0.36925 Eigenvalues --- 0.39785 0.40365 0.41023 0.41817 0.42339 Eigenvalues --- 0.42896 0.44202 0.45363 0.45780 0.46570 Eigenvalues --- 0.46787 0.46818 0.47470 0.47544 0.47936 Eigenvalues --- 0.48055 0.48431 0.49206 0.50593 0.51467 Eigenvalues --- 0.52274 0.53689 0.54142 0.56079 0.59265 Eigenvalues --- 0.63565 0.67766 1.26064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.52056965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83155653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11671 0.00000 0.00000 0.00001 0.00001 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00002 0.00002 2.58366 D16 0.54527 0.00000 0.00000 0.00002 0.00002 0.54528 D17 1.55609 0.00000 0.00000 0.00002 0.00002 1.55611 D18 -0.59005 0.00000 0.00000 0.00002 0.00002 -0.59003 D19 -2.62843 0.00000 0.00000 0.00002 0.00002 -2.62841 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 -0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00001 -0.00001 -3.12394 D28 0.01393 0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 0.00000 0.00000 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0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.529045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343756 -0.040613 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936916 7 7 0 2.679280 12.653630 4.564463 8 7 0 -0.489480 7.380058 6.492417 9 7 0 3.766420 4.199171 11.971753 10 6 0 3.039804 11.829205 5.581817 11 6 0 1.457596 12.233517 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370218 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981142 4.681218 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362396 10.063648 22 6 0 0.819974 5.786433 10.912739 23 6 0 2.016238 5.273099 10.389649 24 6 0 2.265778 5.345113 9.011978 25 6 0 1.325316 5.920488 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886376 6.081033 33 1 0 0.798195 12.634444 3.524740 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070150 8.961173 37 1 0 -1.020720 6.775714 10.485748 38 1 0 0.630770 5.739086 11.979697 39 1 0 3.190647 4.948030 8.607393 40 1 0 1.513749 5.969312 7.105195 41 1 0 1.961280 8.671033 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941929 11.087652 4.836918 45 1 0 -0.251064 10.115326 6.147009 46 1 0 -0.490822 6.496987 3.635828 47 1 0 -2.265867 6.520278 3.637770 48 1 0 -1.371841 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447375 3.883063 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193176 3.086292 1.350519 7 N 7.633302 5.323900 5.678410 4.517555 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139704 9.010133 10.180086 10 C 7.220185 5.842962 6.181294 4.074881 2.083277 11 C 6.595760 4.016522 5.282766 3.829023 1.345632 12 C 4.088675 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240495 7.975553 9.180440 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202771 6.762267 8.013329 24 C 6.297176 9.316251 9.897200 5.605886 7.153554 25 C 4.981850 7.996990 8.961055 4.468055 6.130000 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008385 6.917914 6.820385 4.797006 3.125481 33 H 6.775793 3.409983 5.107019 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040245 6.851771 37 H 4.423352 8.746759 11.359931 6.573338 7.305077 38 H 6.769947 10.822332 12.672198 7.978543 8.813835 39 H 7.122432 9.754843 9.733844 5.794106 7.481663 40 H 4.926475 7.376937 7.951185 3.621254 5.634084 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150117 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846420 6.772705 2.720713 2.044753 46 H 4.208349 4.651580 5.471096 2.631255 5.190635 47 H 3.463417 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447373 0.000000 9 N 9.196313 11.292816 7.632421 0.000000 10 C 1.321811 1.358183 5.751517 9.978812 0.000000 11 C 2.203509 1.322465 5.677503 11.358562 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364844 6.793020 16 C 4.719091 6.438235 1.305107 8.894049 5.992590 17 C 6.040684 8.045466 2.306748 7.760499 7.356302 18 C 5.254936 7.380243 1.378678 6.862403 6.562664 19 C 8.263176 10.416541 6.486573 1.163234 9.130114 20 C 5.645799 7.885285 2.462908 5.393072 6.872484 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877863 3.510335 8.358317 23 C 7.209313 9.425744 5.089825 2.592202 8.194234 24 C 6.387427 8.565383 4.252133 3.510752 7.376216 25 C 5.554389 7.757646 2.871245 4.833405 6.675347 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395691 4.503188 5.181388 11.507773 4.786469 28 C 5.481038 5.080230 6.530861 12.820566 5.633200 29 C 6.173674 5.529224 7.207713 13.914088 6.303700 30 C 5.914326 5.426687 6.690327 13.789432 6.206284 31 C 4.907491 4.872130 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372883 9.687483 1.081956 33 H 3.232378 2.149389 6.170396 12.301066 3.147187 34 H 3.264266 5.060677 1.905898 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933555 3.350827 7.717498 8.209985 37 H 6.924965 9.126966 4.073590 5.635911 8.128602 38 H 8.113085 10.343742 5.835922 3.493380 9.155646 39 H 6.647537 8.716825 4.891954 3.494457 7.518472 40 H 5.144617 7.245266 2.525594 5.647240 6.244026 41 H 4.187488 4.578699 4.923092 10.697840 4.595472 42 H 7.121458 6.255961 8.280707 14.914977 7.129192 43 H 6.711339 6.091824 7.452587 14.704128 6.973311 44 H 3.263087 3.954703 4.085541 10.978416 4.118127 45 H 2.526087 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986857 2.989970 9.638035 6.684664 47 H 6.643143 7.932922 3.470416 10.546625 7.753332 48 H 6.086296 6.954978 4.179104 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396079 8.971877 8.927517 8.919751 9.263264 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388048 6.411981 6.528073 6.146230 6.768953 22 C 9.270434 7.492053 7.594608 7.344519 7.885111 23 C 9.277146 7.683348 7.628590 7.543234 7.934185 24 C 8.395114 6.839694 6.597518 6.598951 6.872903 25 C 7.416453 5.641254 5.342358 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926048 34 H 4.417116 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876875 4.951728 5.671584 37 H 8.626631 6.565116 6.820524 6.312857 7.046650 38 H 10.105397 8.352784 8.556144 8.275192 8.863439 39 H 8.648273 7.296831 6.938610 7.074619 7.214776 40 H 6.871319 5.155309 4.626808 4.613649 4.791257 41 H 4.049918 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779104 7.959120 7.076888 8.932429 7.177199 33 H 5.731346 7.622687 7.225766 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379325 5.139143 5.008472 9.884916 6.130421 45 H 2.556995 3.927563 3.540471 8.132492 4.485901 46 H 2.766967 4.795895 4.187356 8.573591 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921765 6.711708 27 C 8.697506 9.604558 9.358083 8.135719 7.051853 28 C 10.080747 10.987744 10.716414 9.471840 8.412638 29 C 10.846384 11.853061 11.707767 10.517476 9.376831 30 C 10.332221 11.439080 11.456817 10.361080 9.131163 31 C 8.978943 10.109830 10.189426 9.146401 7.884622 32 H 7.953402 8.405626 8.137997 7.374222 6.863399 33 H 9.106147 10.073642 10.139034 9.241100 8.182294 34 H 5.102327 5.998085 5.845658 4.729274 3.534898 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404976 42 H 11.923427 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324733 11.274525 10.011886 44 H 7.094913 8.253656 8.566949 7.790845 6.554481 45 H 5.426257 6.526762 6.825527 6.107166 4.917448 46 H 6.440459 7.428089 7.307349 6.150500 4.919905 47 H 6.779513 7.936380 8.091956 7.127337 5.814937 48 H 7.831840 8.934885 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194578 7.204487 33 H 3.176299 3.711920 4.125839 4.112279 3.624219 34 H 3.195795 3.611692 4.996599 5.879337 5.635598 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340565 9.143428 10.514075 11.166312 10.527654 38 H 10.055267 10.628573 12.014136 12.850201 12.390111 39 H 8.143797 8.172690 9.454044 10.591834 10.577458 40 H 5.892822 6.116294 7.454052 8.466899 8.313153 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666371 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993954 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861266 8.764087 8.543512 5.214778 5.207965 37 H 9.150612 8.408802 9.278405 5.630680 6.818239 38 H 11.044607 9.160876 10.911475 7.021573 8.942623 39 H 9.440486 7.427984 9.520406 5.018694 8.083992 40 H 7.126381 6.498619 7.599714 2.751421 5.630538 41 H 3.369672 5.279329 4.275074 3.172779 4.523959 42 H 3.390752 7.975450 4.879346 6.933501 6.066877 43 H 2.136528 7.992427 4.119445 6.556798 4.579390 44 H 2.813771 5.156423 2.672528 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427926 6.272343 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803412 10.084941 7.322885 5.424661 42 H 11.096203 12.249351 13.921518 11.566318 9.484676 43 H 9.735218 11.177711 13.144228 11.542894 9.235254 44 H 6.029994 7.106920 9.060896 8.305999 6.113333 45 H 4.832897 5.529018 7.345023 6.678309 4.606746 46 H 5.806810 6.876037 8.452960 6.377220 4.041442 47 H 5.372150 6.964944 8.865017 7.546036 5.158692 48 H 6.702961 8.111827 9.923884 8.087066 5.702578 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053972 4.766584 4.410883 47 H 4.896053 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524587476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000022 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2863 2404. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 0.000000773 0.000000440 2 9 0.000000376 0.000001123 0.000000673 3 9 -0.000000466 0.000000253 -0.000000186 4 8 -0.000000131 -0.000000090 -0.000000137 5 7 0.000000874 -0.000000249 0.000000530 6 7 0.000000568 -0.000000474 -0.000000060 7 7 0.000001413 -0.000000407 0.000000289 8 7 -0.000000193 0.000000101 -0.000000098 9 7 -0.000000359 -0.000002129 -0.000001152 10 6 0.000000974 -0.000000950 0.000000258 11 6 0.000000691 -0.000000425 0.000000506 12 6 0.000000676 0.000000305 0.000000351 13 6 -0.000000021 0.000000391 0.000000169 14 6 -0.000000219 0.000000621 0.000000165 15 6 -0.000000730 0.000000888 0.000000013 16 6 -0.000000098 0.000000460 0.000000257 17 6 -0.000000051 0.000000364 0.000000131 18 6 -0.000000106 0.000000011 -0.000000177 19 6 -0.000000561 -0.000001603 -0.000001188 20 6 -0.000000185 -0.000000456 -0.000000387 21 6 -0.000000024 -0.000000638 -0.000000208 22 6 0.000000033 -0.000001106 -0.000000534 23 6 -0.000000175 -0.000001387 -0.000000685 24 6 -0.000000462 -0.000001158 -0.000000645 25 6 -0.000000368 -0.000000733 -0.000000590 26 6 -0.000000043 0.000000509 0.000000199 27 6 -0.000000276 0.000000297 0.000000048 28 6 -0.000000375 0.000000528 0.000000058 29 6 -0.000000142 0.000000874 0.000000305 30 6 0.000000030 0.000001092 0.000000611 31 6 0.000000077 0.000000929 0.000000474 32 1 0.000001137 -0.000001189 0.000000040 33 1 0.000000968 0.000000234 0.000000555 34 1 -0.000000185 -0.000000158 -0.000000138 35 1 -0.000000036 0.000000995 0.000000435 36 1 0.000000015 0.000000353 0.000000188 37 1 0.000000152 -0.000000446 -0.000000093 38 1 0.000000034 -0.000001166 -0.000000525 39 1 -0.000000655 -0.000001336 -0.000000996 40 1 -0.000000527 -0.000000607 -0.000000569 41 1 -0.000000388 -0.000000000 -0.000000198 42 1 -0.000000212 0.000001017 0.000000348 43 1 0.000000183 0.000001411 0.000000738 44 1 0.000000695 0.000000474 0.000000638 45 1 0.000000572 0.000000074 0.000000281 46 1 -0.000000857 0.000000550 -0.000000209 47 1 -0.000000856 0.000001077 0.000000028 48 1 -0.000000758 0.000001005 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000629 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 0.000000057 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= 2.36D-11 DEPred=-1.53D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00187 0.00254 0.00308 0.00401 0.00525 Eigenvalues --- 0.00803 0.00941 0.01187 0.01433 0.01625 Eigenvalues --- 0.01799 0.01922 0.02039 0.02069 0.02076 Eigenvalues --- 0.02129 0.02141 0.02167 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02245 0.02253 0.02267 0.02300 0.02398 Eigenvalues --- 0.02486 0.02508 0.03109 0.04632 0.04657 Eigenvalues --- 0.04888 0.05117 0.05463 0.05542 0.05580 Eigenvalues --- 0.05746 0.05993 0.06607 0.06722 0.07163 Eigenvalues --- 0.07423 0.08544 0.08578 0.09871 0.12627 Eigenvalues --- 0.15056 0.15565 0.15807 0.15900 0.15958 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16019 0.16119 0.16193 0.16913 0.18433 Eigenvalues --- 0.18935 0.19319 0.20779 0.22008 0.22075 Eigenvalues --- 0.22335 0.22977 0.23107 0.23388 0.23908 Eigenvalues --- 0.24019 0.24578 0.24782 0.24863 0.24975 Eigenvalues --- 0.25087 0.25145 0.25825 0.26178 0.26755 Eigenvalues --- 0.27482 0.29434 0.29451 0.29614 0.31198 Eigenvalues --- 0.32519 0.33447 0.34440 0.34486 0.34518 Eigenvalues --- 0.34585 0.34691 0.34805 0.35325 0.35360 Eigenvalues --- 0.35415 0.35448 0.35476 0.35492 0.35615 Eigenvalues --- 0.35690 0.35963 0.36037 0.36375 0.36959 Eigenvalues --- 0.39827 0.40378 0.40941 0.41804 0.42337 Eigenvalues --- 0.42889 0.44193 0.45362 0.45747 0.46572 Eigenvalues --- 0.46804 0.46816 0.47478 0.47543 0.47934 Eigenvalues --- 0.48057 0.48445 0.49192 0.50589 0.51410 Eigenvalues --- 0.52216 0.53673 0.54134 0.56096 0.59267 Eigenvalues --- 0.63621 0.67572 1.26023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.17189847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86838267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -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 0.000039 0.000004 NO Predicted change in Energy=-2.698939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965501 7.979810 6.699718 2 9 0 -1.992311 10.817555 2.789944 3 9 0 2.392313 9.343734 -0.040623 4 8 0 1.083736 8.428033 4.481593 5 7 0 1.110687 11.215300 5.090257 6 7 0 2.126697 10.941882 5.936937 7 7 0 2.679324 12.653587 4.564458 8 7 0 -0.489482 7.380070 6.492422 9 7 0 3.766433 4.199197 11.971755 10 6 0 3.039819 11.829178 5.581835 11 6 0 1.457638 12.233486 4.281774 12 6 0 -0.109577 10.439139 5.114530 13 6 0 -0.053060 9.196334 4.183065 14 6 0 -1.352619 8.344865 4.380033 15 6 0 -1.370235 7.119809 3.456190 16 6 0 -1.475518 7.895930 5.810567 17 6 0 -2.183675 7.277714 8.054574 18 6 0 -0.864122 7.030265 7.772279 19 6 0 2.981152 4.681239 11.261766 20 6 0 0.123519 6.433294 8.681888 21 6 0 -0.110680 6.362337 10.063641 22 6 0 0.819949 5.786380 10.912732 23 6 0 2.016245 5.273113 10.389651 24 6 0 2.265813 5.345188 9.011988 25 6 0 1.325347 5.920556 8.171778 26 6 0 0.072411 9.645731 2.731194 27 6 0 1.188931 9.284078 1.975294 28 6 0 1.303892 9.708450 0.660220 29 6 0 0.340387 10.492290 0.044436 30 6 0 -0.778144 10.860162 0.785749 31 6 0 -0.891005 10.436042 2.100110 32 1 0 3.998010 11.886345 6.081065 33 1 0 0.798255 12.634407 3.524704 34 1 0 0.897257 7.979440 5.330463 35 1 0 -2.210779 8.980031 4.144369 36 1 0 -2.733870 7.070133 8.961168 37 1 0 -1.020776 6.775600 10.485737 38 1 0 0.630721 5.738985 11.979683 39 1 0 3.190707 4.948158 8.607408 40 1 0 1.513803 5.969427 7.105211 41 1 0 1.961265 8.671021 2.422523 42 1 0 0.463666 10.805030 -0.986298 43 1 0 -1.564411 11.471548 0.356837 44 1 0 -0.941918 11.087669 4.836911 45 1 0 -0.251068 10.115337 6.147005 46 1 0 -0.490840 6.496995 3.635827 47 1 0 -2.265885 6.520293 3.637778 48 1 0 -1.371862 7.427846 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928106 0.000000 3 F 8.717720 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447391 3.883071 5.609924 2.853078 0.000000 6 N 5.940217 5.185099 6.193210 3.086297 1.350518 7 N 7.633320 5.323917 5.678404 4.517530 2.192204 8 N 2.556038 5.270972 7.405497 2.759832 4.385841 9 N 9.349136 12.699270 13.139699 9.010130 10.180063 10 C 7.220191 5.842976 6.181320 4.074872 2.083277 11 C 6.595784 4.016537 5.282745 3.828995 1.345632 12 C 4.088694 3.015226 5.833949 2.422633 1.446395 13 C 4.036803 2.886146 4.882737 1.404176 2.500706 14 C 2.848787 3.008618 5.879154 2.439889 3.848597 15 C 3.715501 3.808436 5.597348 2.963929 5.059466 16 C 1.737145 4.234044 7.161890 2.932419 4.269135 17 C 1.714591 6.346922 9.525771 4.976484 5.928286 18 C 2.543190 6.359248 8.774847 4.071427 5.348610 19 C 8.188745 11.582810 12.240490 7.975550 9.180420 20 C 3.982807 7.642872 9.471023 4.747997 6.061509 21 C 4.699170 8.734768 10.828197 6.070666 7.055319 22 C 6.073734 9.959980 11.623385 6.957547 7.966110 23 C 6.764584 10.225698 11.202767 6.762265 8.013313 24 C 6.297179 9.316236 9.897178 5.605864 7.153495 25 C 4.981853 7.996974 8.961032 4.468029 6.129939 26 C 5.268148 2.374805 3.627136 2.359971 3.017739 27 C 6.424998 3.624294 2.348533 2.650550 3.665888 28 C 7.595489 4.078087 1.344938 4.036190 4.683285 29 C 7.844375 3.617332 2.353043 4.949958 5.155232 30 C 6.932242 2.343675 3.610296 4.800115 4.714085 31 C 5.611862 1.354363 4.068912 3.688246 3.681711 32 H 8.008384 6.917929 6.820425 4.797001 3.125481 33 H 6.775828 3.409998 5.106966 4.323276 2.135986 34 H 4.098263 4.781082 5.739778 0.978054 3.251775 35 H 2.846025 2.293183 6.231765 3.357417 4.113790 36 H 2.448535 7.257898 10.605623 6.040248 6.851786 37 H 4.423349 8.746800 11.359962 6.573374 7.305153 38 H 6.769944 10.822360 12.672221 7.978569 8.813886 39 H 7.122436 9.754814 9.733805 5.794067 7.481571 40 H 4.926482 7.376904 7.951142 3.621198 5.633979 41 H 6.560884 4.513687 2.589484 2.251416 3.783338 42 H 8.877831 4.504662 2.597954 5.994367 6.124662 43 H 7.374783 2.555546 4.510125 5.769686 5.443076 44 H 4.150147 2.316541 6.160255 3.362021 2.072116 45 H 3.497730 3.846414 6.772708 2.720715 2.044752 46 H 4.208338 4.651577 5.471086 2.631258 5.190632 47 H 3.463399 4.388636 6.572767 3.946069 5.962720 48 H 4.611382 3.467148 4.882054 3.366144 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454151 6.447354 0.000000 9 N 9.196280 11.292766 7.632421 0.000000 10 C 1.321811 1.358183 5.751496 9.978761 0.000000 11 C 2.203508 1.322465 5.677490 11.358528 2.087324 12 C 2.435164 3.603378 3.376510 10.048973 3.474086 13 C 3.297627 4.423120 2.970254 10.011173 4.295850 14 C 4.612384 5.903869 2.477503 10.051144 5.733958 15 C 5.743769 6.946214 3.172092 10.364853 6.793018 16 C 4.719083 6.438230 1.305107 8.894050 5.992581 17 C 6.040681 8.045477 2.306748 7.760500 7.356301 18 C 5.254923 7.380236 1.378678 6.862404 6.562649 19 C 8.263144 10.416496 6.486574 1.163234 9.130066 20 C 5.645781 7.885266 2.462908 5.393073 6.872460 21 C 6.558031 8.809368 3.732677 4.832399 7.739418 22 C 7.283222 9.535009 4.877868 3.510335 8.358331 23 C 7.209285 9.425707 5.089826 2.592202 8.194192 24 C 6.387352 8.565291 4.252129 3.510752 7.376121 25 C 5.554313 7.757559 2.871240 4.833405 6.675255 26 C 4.022051 4.382244 4.426712 11.344536 4.658230 27 C 4.395718 4.503181 5.181386 11.507769 4.786487 28 C 5.481068 5.080229 6.530859 12.820561 5.633225 29 C 6.173702 5.529234 7.207712 13.914084 6.303727 30 C 5.914348 5.426703 6.690327 13.789429 6.206309 31 C 4.907508 4.872142 5.365872 12.571369 5.432735 32 H 2.101094 2.151207 6.372858 9.687419 1.081956 33 H 3.232378 2.149390 6.170387 12.301037 3.147187 34 H 3.264260 5.060651 1.905896 8.162669 4.412963 35 H 5.086832 6.130628 3.322062 10.947667 6.144325 36 H 6.910971 8.933571 3.350828 7.717502 8.209987 37 H 6.925032 9.127049 4.073600 5.635909 8.128674 38 H 8.113129 10.343794 5.835928 3.493379 9.155691 39 H 6.647425 8.716685 4.891948 3.494457 7.518331 40 H 5.144493 7.245127 2.525584 5.647239 6.243884 41 H 4.187515 4.578682 4.923088 10.697835 4.595485 42 H 7.121487 6.255973 8.280706 14.914973 7.129222 43 H 6.711359 6.091845 7.452588 14.704126 6.973337 44 H 3.263083 3.954710 4.085549 10.978416 4.118128 45 H 2.526078 4.187406 2.767281 9.223272 3.753212 46 H 5.648330 6.986840 2.989976 9.638047 6.684660 47 H 6.643144 7.932915 3.470420 10.546636 7.753329 48 H 6.086306 6.954972 4.179109 11.326754 6.993505 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393560 1.554151 0.000000 14 C 4.798810 2.543742 1.566094 0.000000 15 C 5.901538 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969541 2.522538 1.504352 2.481238 17 C 7.214767 4.789609 4.817593 3.915573 4.672446 18 C 6.681894 4.387868 4.269910 3.670713 4.346584 19 C 10.396049 8.971875 8.927516 8.919753 9.263273 20 C 7.401562 5.369094 5.282516 4.933462 5.478186 21 C 8.388087 6.412021 6.528096 6.146237 6.768948 22 C 9.270461 7.492084 7.594626 7.344525 7.885109 23 C 9.277122 7.683348 7.628590 7.543236 7.934192 24 C 8.395042 6.839663 6.597499 6.598948 6.872919 25 C 7.416382 5.641220 5.342336 5.236994 5.562476 26 C 3.319583 2.518513 1.525002 2.538037 2.997854 27 C 3.753806 3.588188 2.534659 3.622757 3.664211 28 C 4.417590 4.729977 3.809727 4.770055 4.655047 29 C 4.715404 5.090299 4.354601 5.125925 5.093125 30 C 4.371147 4.400294 3.851730 4.424434 4.633796 31 C 3.675130 3.114059 2.564708 3.127964 3.614694 32 H 3.132323 4.461039 5.220128 6.638134 7.643814 33 H 1.081053 2.858480 3.602572 4.874220 5.926031 34 H 4.417091 2.666545 1.923657 2.469575 3.064863 35 H 4.905215 2.735920 2.168879 1.093349 2.154189 36 H 8.131770 5.747498 5.876881 4.951726 5.671574 37 H 8.626715 6.565186 6.820564 6.312870 7.046640 38 H 10.105452 8.352833 8.556172 8.275200 8.863433 39 H 8.648159 7.296776 6.938576 7.074612 7.214798 40 H 6.871200 5.155240 4.626762 4.613640 4.791285 41 H 4.049890 3.829038 2.726348 3.862649 3.817542 42 H 5.548066 6.138614 5.438495 6.176472 6.056381 43 H 5.011831 5.081147 4.701149 5.099717 5.346151 44 H 2.716421 1.091080 2.189687 2.810763 4.223003 45 H 3.299291 1.091271 2.177345 2.733163 4.179259 46 H 6.092713 4.227579 2.788826 2.170513 1.092475 47 H 6.849813 4.710395 3.514986 2.171189 1.092970 48 H 5.883197 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229839 0.000000 21 C 4.722640 3.028461 2.502827 3.717663 1.403255 22 C 5.979252 4.406234 3.774359 2.452338 2.424907 23 C 6.327684 5.206759 4.270214 1.428967 2.800872 24 C 5.545533 4.944618 3.764685 2.452355 2.425358 25 C 4.162002 3.764153 2.486931 3.718283 1.402677 26 C 3.865285 6.247864 5.755892 10.289686 6.762627 27 C 4.871915 7.235856 6.549788 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992591 8.553129 12.906217 9.546102 30 C 5.875525 8.224674 7.967879 12.730213 9.097206 31 C 4.534458 6.863065 6.616157 11.491184 7.769881 32 H 6.779092 7.959111 7.076866 8.932369 7.177167 33 H 5.731351 7.622716 7.225773 11.308407 8.093554 34 H 2.422300 4.171971 3.156874 7.099373 3.771112 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491658 1.080610 2.216079 6.607650 2.940788 37 H 4.828990 2.741351 2.729881 4.583012 2.163436 38 H 6.866342 5.069024 4.648033 2.675585 3.408045 39 H 6.187515 5.883574 4.634032 2.675963 3.408639 40 H 3.784648 4.035375 2.687914 4.592330 2.152667 41 H 4.887851 7.130346 6.268555 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923133 10.616101 43 H 6.521972 8.787883 8.672034 13.626736 9.876213 44 H 3.379339 5.139171 5.008489 9.884918 6.130433 45 H 2.556997 3.927582 3.540483 8.132494 4.485910 46 H 2.766967 4.795887 4.187356 8.573602 5.083722 47 H 2.690367 4.482023 4.395351 9.436033 5.582103 48 H 3.436368 5.706798 5.403094 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036105 9.076947 9.030517 7.921745 6.711686 27 C 8.697523 9.604573 9.358081 8.135698 7.051830 28 C 10.080765 10.987758 10.716412 9.471820 8.412616 29 C 10.846402 11.853076 11.707765 10.517457 9.376811 30 C 10.332242 11.439097 11.456816 10.361062 9.131145 31 C 8.978964 10.109847 10.189426 9.146384 7.884604 32 H 7.953421 8.405632 8.137944 7.374113 6.863296 33 H 9.106192 10.073674 10.139016 9.241035 8.182232 34 H 5.102346 5.998100 5.845657 4.729254 3.534874 35 H 6.804449 8.074370 8.403125 7.546236 6.171272 36 H 2.932157 4.252793 5.275740 5.289125 4.292074 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246798 9.039215 8.661636 7.387487 6.404951 42 H 11.923445 12.919005 12.744599 11.533574 10.414938 43 H 11.065235 12.224288 12.324733 11.274508 10.011869 44 H 7.094958 8.253692 8.566954 7.790821 6.554455 45 H 5.426302 6.526799 6.825531 6.107138 4.917416 46 H 6.440454 7.428087 7.307359 6.150520 4.919926 47 H 6.779497 7.936369 8.091964 7.127362 5.814963 48 H 7.831838 8.934886 8.934874 7.822106 6.539895 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626040 5.614274 6.433278 7.194615 7.204517 33 H 3.176271 3.711874 4.125793 4.112247 3.624204 34 H 3.195794 3.611691 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107026 36 H 7.302157 8.312181 9.600520 10.033460 9.220990 37 H 8.340602 9.143462 10.514108 11.166347 10.527691 38 H 10.055294 10.628597 12.014161 12.850227 12.390138 39 H 8.143762 8.172652 9.454007 10.591799 10.577425 40 H 5.892779 6.116248 7.454010 8.466861 8.313116 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996658 4.060849 45 H 3.463082 4.490853 5.717365 6.142740 5.438349 46 H 3.324176 3.653331 4.731674 5.436121 5.219455 47 H 4.007229 4.726321 5.636799 5.956637 5.402028 48 H 2.666368 3.192229 3.926179 4.231801 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469455 0.000000 33 H 3.117030 4.163293 0.000000 34 H 4.434857 5.044004 4.993926 0.000000 35 H 2.835624 7.123659 4.774174 3.473888 0.000000 36 H 7.861273 8.764079 8.543547 5.214781 5.207964 37 H 9.150651 8.408867 9.278495 5.630713 6.818253 38 H 11.044635 9.160915 10.911535 7.021596 8.942632 39 H 9.440454 7.427825 9.520301 5.018660 8.083983 40 H 7.126344 6.498467 7.599605 2.751365 5.630527 41 H 3.369672 5.279353 4.275023 3.172778 4.523958 42 H 3.390752 7.975491 4.879314 6.933501 6.066879 43 H 2.136528 7.992457 4.119444 6.556797 4.579394 44 H 2.813768 5.156422 2.672544 3.645168 2.555731 45 H 4.109711 4.603854 3.784608 2.558798 3.023234 46 H 4.246722 7.427924 6.272316 2.645043 3.063049 47 H 4.425811 8.602357 6.839893 3.872953 2.511968 48 H 3.061886 7.887114 5.750231 3.741000 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312088 0.000000 38 H 4.712097 2.456398 0.000000 39 H 6.303058 4.960267 4.307108 0.000000 40 H 4.764332 4.301391 4.959175 2.472164 0.000000 41 H 8.207376 8.803443 10.084964 7.322844 5.424611 42 H 11.096205 12.249386 13.921544 11.566283 9.484638 43 H 9.735225 11.177749 13.144255 11.542863 9.235220 44 H 6.030023 7.106996 9.060950 8.305952 6.113277 45 H 4.832917 5.529095 7.345077 6.678259 4.606680 46 H 5.806800 6.876025 8.452953 6.377249 4.041478 47 H 5.372134 6.964914 8.864996 7.546074 5.158739 48 H 6.702952 8.111820 9.923880 8.087085 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997109 4.539375 0.000000 45 H 4.566425 7.202120 6.090174 1.771736 0.000000 46 H 3.494470 6.390171 6.053966 4.766588 4.410885 47 H 4.896047 6.869607 5.980934 4.904257 4.824941 48 H 3.557449 5.127815 4.538181 4.413582 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527560698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000032 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2750 2618. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3052 2485. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000003 0.000000775 0.000000379 2 9 0.000000286 0.000001131 0.000000707 3 9 -0.000000541 0.000000303 -0.000000167 4 8 -0.000000097 -0.000000047 -0.000000407 5 7 0.000000621 -0.000000099 0.000000081 6 7 0.000001117 -0.000000711 0.000000480 7 7 0.000000861 -0.000000740 0.000000272 8 7 -0.000000361 0.000000141 -0.000000188 9 7 -0.000000483 -0.000002063 -0.000001262 10 6 0.000000954 -0.000000821 0.000000069 11 6 0.000001189 0.000000175 0.000000560 12 6 0.000000471 -0.000000086 0.000000303 13 6 0.000000109 0.000000494 0.000000136 14 6 -0.000000217 0.000000583 0.000000266 15 6 -0.000000660 0.000000828 0.000000049 16 6 -0.000000018 0.000000499 0.000000029 17 6 -0.000000031 0.000000410 0.000000061 18 6 -0.000000141 -0.000000129 0.000000229 19 6 -0.000000162 -0.000001846 -0.000000840 20 6 -0.000000167 -0.000000453 -0.000000242 21 6 -0.000000019 -0.000000587 -0.000000415 22 6 0.000000015 -0.000001038 -0.000000592 23 6 -0.000000435 -0.000001261 -0.000000741 24 6 -0.000000549 -0.000001145 -0.000000872 25 6 -0.000000389 -0.000000775 -0.000000518 26 6 -0.000000012 0.000000505 0.000000273 27 6 -0.000000188 0.000000306 -0.000000063 28 6 -0.000000358 0.000000463 0.000000155 29 6 -0.000000121 0.000000900 0.000000292 30 6 0.000000097 0.000001093 0.000000470 31 6 0.000000037 0.000000971 0.000000505 32 1 0.000001063 -0.000001211 0.000000013 33 1 0.000000979 0.000000147 0.000000655 34 1 -0.000000254 -0.000000231 0.000000085 35 1 -0.000000059 0.000001034 0.000000414 36 1 0.000000115 0.000000327 0.000000214 37 1 0.000000180 -0.000000367 -0.000000094 38 1 0.000000091 -0.000001139 -0.000000479 39 1 -0.000000640 -0.000001416 -0.000000970 40 1 -0.000000571 -0.000000649 -0.000000618 41 1 -0.000000385 0.000000020 -0.000000207 42 1 -0.000000210 0.000001003 0.000000375 43 1 0.000000161 0.000001407 0.000000757 44 1 0.000000674 0.000000528 0.000000517 45 1 0.000000570 0.000000092 0.000000451 46 1 -0.000000883 0.000000566 -0.000000227 47 1 -0.000000877 0.000001076 0.000000036 48 1 -0.000000760 0.000001036 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000068 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 DE= -9.55D-12 DEPred=-2.70D-11 R= 3.54D-01 Trust test= 3.54D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00183 0.00268 0.00303 0.00401 0.00492 Eigenvalues --- 0.00809 0.00946 0.01203 0.01427 0.01628 Eigenvalues --- 0.01799 0.01923 0.02040 0.02069 0.02077 Eigenvalues --- 0.02128 0.02142 0.02167 0.02175 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02233 Eigenvalues --- 0.02246 0.02254 0.02268 0.02299 0.02402 Eigenvalues --- 0.02485 0.02510 0.03114 0.04630 0.04664 Eigenvalues --- 0.04916 0.05124 0.05454 0.05542 0.05584 Eigenvalues --- 0.05717 0.06030 0.06652 0.06717 0.07169 Eigenvalues --- 0.07418 0.08545 0.08575 0.09893 0.12621 Eigenvalues --- 0.15057 0.15577 0.15818 0.15896 0.15958 Eigenvalues --- 0.15998 0.16000 0.16001 0.16007 0.16015 Eigenvalues --- 0.16019 0.16119 0.16188 0.16901 0.18497 Eigenvalues --- 0.18945 0.19319 0.20856 0.22018 0.22173 Eigenvalues --- 0.22446 0.22979 0.23130 0.23379 0.23911 Eigenvalues --- 0.24019 0.24588 0.24786 0.24865 0.24974 Eigenvalues --- 0.25088 0.25140 0.25821 0.26211 0.26724 Eigenvalues --- 0.27493 0.29425 0.29467 0.29610 0.31192 Eigenvalues --- 0.32553 0.33440 0.34446 0.34494 0.34522 Eigenvalues --- 0.34599 0.34698 0.34806 0.35327 0.35371 Eigenvalues --- 0.35415 0.35447 0.35476 0.35493 0.35627 Eigenvalues --- 0.35694 0.35963 0.36043 0.36395 0.36974 Eigenvalues --- 0.39904 0.40355 0.40996 0.41806 0.42340 Eigenvalues --- 0.42903 0.44242 0.45363 0.45790 0.46583 Eigenvalues --- 0.46805 0.46818 0.47463 0.47525 0.47934 Eigenvalues --- 0.48060 0.48453 0.49223 0.50584 0.51498 Eigenvalues --- 0.52279 0.53687 0.54140 0.56078 0.59245 Eigenvalues --- 0.63580 0.67532 1.26070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-8.06990938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82958391D-03 Quartic linear search produced a step of -0.37184. Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 -0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 -0.00000 0.00000 2.55937 R4 2.54156 -0.00000 -0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 -0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 -0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 -0.00000 0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 -0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 -0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 -0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 -0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 -0.00000 0.00000 -0.00000 0.00000 2.04290 R18 2.93692 -0.00000 -0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 -0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 -0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 -0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 -0.00000 -0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 -0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 -0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 -0.00000 0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 -0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 0.00000 2.64928 R40 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 -0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 -0.00000 -0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 -0.00000 0.00000 -0.00000 1.56437 A2 1.85576 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1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 -0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 -0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 -0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 -0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 -0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 0.00000 0.00000 -0.00000 0.00000 1.92506 A34 1.92549 0.00000 -0.00000 0.00000 0.00000 1.92549 A35 1.93115 -0.00000 -0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 -0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 0.00000 0.00000 -0.00000 0.00000 1.88895 A39 1.98198 -0.00000 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2.09414 A58 2.09536 0.00000 -0.00000 0.00000 -0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 0.00000 2.09368 A60 2.09001 0.00000 -0.00000 0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 -0.00000 0.00000 2.09939 A63 2.10902 -0.00000 -0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 -0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 -0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 0.00000 2.14139 A68 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 0.00000 -0.00000 0.00000 0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 0.00000 -0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 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0.00000 -0.00000 0.00000 -0.00105 D83 0.00675 0.00000 0.00000 -0.00000 0.00000 0.00675 D84 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 -0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 -0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 -0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 -0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 -0.00000 0.00000 0.00000 -3.13283 D99 3.13766 -0.00000 -0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 -0.00000 0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 -0.00000 0.00000 0.00000 -3.12910 D102 0.01333 0.00000 -0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 -0.00000 0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 -0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 -0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 0.00000 -0.00000 0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 -0.00000 0.00000 0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 -0.00000 0.00000 -0.00000 0.00077 D121 3.13857 0.00000 -0.00000 0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 -0.00000 0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 -0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.735916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979815 6.699718 2 9 0 -1.992313 10.817548 2.789942 3 9 0 2.392320 9.343746 -0.040619 4 8 0 1.083737 8.428031 4.481593 5 7 0 1.110682 11.215300 5.090259 6 7 0 2.126696 10.941882 5.936934 7 7 0 2.679311 12.653597 4.564463 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766430 4.199190 11.971753 10 6 0 3.039812 11.829184 5.581833 11 6 0 1.457625 12.233493 4.281781 12 6 0 -0.109579 10.439135 5.114531 13 6 0 -0.053059 9.196331 4.183065 14 6 0 -1.352617 8.344860 4.380030 15 6 0 -1.370230 7.119804 3.456188 16 6 0 -1.475517 7.895926 5.810565 17 6 0 -2.183672 7.277721 8.054575 18 6 0 -0.864120 7.030266 7.772279 19 6 0 2.981150 4.681233 11.261765 20 6 0 0.123520 6.433294 8.681888 21 6 0 -0.110669 6.362359 10.063644 22 6 0 0.819959 5.786400 10.912734 23 6 0 2.016244 5.273110 10.389650 24 6 0 2.265801 5.345163 9.011984 25 6 0 1.325336 5.920533 8.171775 26 6 0 0.072413 9.645730 2.731194 27 6 0 1.188935 9.284082 1.975296 28 6 0 1.303897 9.708456 0.660222 29 6 0 0.340391 10.492295 0.044438 30 6 0 -0.778142 10.860161 0.785750 31 6 0 -0.891004 10.436039 2.100110 32 1 0 3.998005 11.886352 6.081061 33 1 0 0.798238 12.634416 3.524716 34 1 0 0.897259 7.979437 5.330463 35 1 0 -2.210778 8.980025 4.144365 36 1 0 -2.733865 7.070145 8.961172 37 1 0 -1.020755 6.775641 10.485741 38 1 0 0.630740 5.739022 11.979688 39 1 0 3.190686 4.948114 8.607402 40 1 0 1.513784 5.969387 7.105205 41 1 0 1.961271 8.671027 2.422524 42 1 0 0.463671 10.805037 -0.986295 43 1 0 -1.564411 11.471546 0.356837 44 1 0 -0.941922 11.087662 4.836912 45 1 0 -0.251070 10.115332 6.147006 46 1 0 -0.490834 6.496992 3.635825 47 1 0 -2.265879 6.520286 3.637774 48 1 0 -1.371857 7.427841 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447381 3.883071 5.609922 2.853081 0.000000 6 N 5.940212 5.185099 6.193201 3.086297 1.350519 7 N 7.633310 5.323915 5.678403 4.517536 2.192204 8 N 2.556038 5.270971 7.405499 2.759833 4.385842 9 N 9.349136 12.699270 13.139700 9.010130 10.180067 10 C 7.220184 5.842974 6.181312 4.074874 2.083277 11 C 6.595773 4.016535 5.282749 3.829002 1.345632 12 C 4.088685 3.015227 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715507 3.808435 5.597353 2.963928 5.059467 16 C 1.737146 4.234042 7.161892 2.932419 4.269134 17 C 1.714591 6.346917 9.525772 4.976483 5.928277 18 C 2.543190 6.359245 8.774849 4.071426 5.348606 19 C 8.188744 11.582810 12.240492 7.975551 9.180423 20 C 3.982807 7.642870 9.471025 4.747997 6.061507 21 C 4.699171 8.734760 10.828192 6.070659 7.055302 22 C 6.073734 9.959973 11.623380 6.957541 7.966096 23 C 6.764584 10.225697 11.202768 6.762265 8.013314 24 C 6.297178 9.316240 9.897186 5.605871 7.153512 25 C 4.981852 7.996979 8.961041 4.468037 6.129957 26 C 5.268146 2.374805 3.627136 2.359971 3.017738 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595488 4.078087 1.344938 4.036190 4.683283 29 C 7.844374 3.617332 2.353043 4.949958 5.155230 30 C 6.932239 2.343675 3.610296 4.800116 4.714084 31 C 5.611859 1.354363 4.068912 3.688246 3.681710 32 H 8.008379 6.917927 6.820413 4.797003 3.125481 33 H 6.775814 3.409997 5.106978 4.323285 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251778 35 H 2.846024 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851775 37 H 4.423350 8.746785 11.359952 6.573361 7.305123 38 H 6.769945 10.822350 12.672213 7.978559 8.813864 39 H 7.122434 9.754823 9.733819 5.794079 7.481599 40 H 4.926480 7.376915 7.951158 3.621216 5.634012 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877830 4.504662 2.597954 5.994367 6.124659 43 H 7.374779 2.555546 4.510125 5.769686 5.443075 44 H 4.150135 2.316542 6.160254 3.362021 2.072115 45 H 3.497719 3.846415 6.772707 2.720715 2.044752 46 H 4.208345 4.651576 5.471091 2.631257 5.190633 47 H 3.463407 4.388635 6.572771 3.946068 5.962720 48 H 4.611387 3.467147 4.882059 3.366143 5.263403 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447358 0.000000 9 N 9.196285 11.292776 7.632421 0.000000 10 C 1.321811 1.358183 5.751500 9.978771 0.000000 11 C 2.203509 1.322465 5.677493 11.358534 2.087324 12 C 2.435165 3.603378 3.376509 10.048973 3.474087 13 C 3.297626 4.423121 2.970254 10.011173 4.295850 14 C 4.612385 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946217 3.172090 10.364851 6.793019 16 C 4.719083 6.438229 1.305107 8.894049 5.992581 17 C 6.040675 8.045467 2.306748 7.760500 7.356294 18 C 5.254922 7.380233 1.378678 6.862403 6.562648 19 C 8.263149 10.416504 6.486573 1.163234 9.130075 20 C 5.645781 7.885267 2.462908 5.393073 6.872462 21 C 6.558015 8.809351 3.732675 4.832399 7.739401 22 C 7.283209 9.534996 4.877866 3.510335 8.358319 23 C 7.209289 9.425713 5.089825 2.592202 8.194199 24 C 6.387373 8.565316 4.252130 3.510752 7.376147 25 C 5.554334 7.757583 2.871242 4.833405 6.675281 26 C 4.022047 4.382244 4.426713 11.344536 4.658227 27 C 4.395711 4.503181 5.181387 11.507770 4.786481 28 C 5.481060 5.080227 6.530861 12.820562 5.633218 29 C 6.173696 5.529231 7.207713 13.914085 6.303720 30 C 5.914344 5.426700 6.690327 13.789429 6.206303 31 C 4.907505 4.872140 5.365872 12.571369 5.432731 32 H 2.101094 2.151207 6.372863 9.687432 1.081956 33 H 3.232378 2.149389 6.170389 12.301042 3.147187 34 H 3.264261 5.060656 1.905896 8.162668 4.412967 35 H 5.086832 6.130627 3.322062 10.947667 6.144324 36 H 6.910963 8.933559 3.350827 7.717501 8.209978 37 H 6.925002 9.127015 4.073597 5.635910 8.128642 38 H 8.113107 10.343769 5.835926 3.493379 9.155667 39 H 6.647460 8.716727 4.891950 3.494457 7.518374 40 H 5.144533 7.245170 2.525587 5.647239 6.243928 41 H 4.187508 4.578684 4.923091 10.697836 4.595480 42 H 7.121480 6.255969 8.280707 14.914974 7.129214 43 H 6.711356 6.091841 7.452588 14.704126 6.973332 44 H 3.263084 3.954707 4.085547 10.978415 4.118127 45 H 2.526081 4.187406 2.767280 9.223271 3.753214 46 H 5.648328 6.986844 2.989975 9.638044 6.684661 47 H 6.643144 7.932917 3.470419 10.546633 7.753330 48 H 6.086305 6.954974 4.179108 11.326751 6.993504 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564226 1.534456 0.000000 16 C 5.454813 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789599 4.817590 3.915574 4.672451 18 C 6.681890 4.387863 4.269908 3.670713 4.346586 19 C 10.396054 8.971874 8.927516 8.919752 9.263271 20 C 7.401560 5.369090 5.282515 4.933462 5.478187 21 C 8.388069 6.412006 6.528087 6.146235 6.768951 22 C 9.270446 7.492072 7.594619 7.344523 7.885111 23 C 9.277125 7.683346 7.628589 7.543235 7.934191 24 C 8.395062 6.839672 6.597505 6.598949 6.872914 25 C 7.416402 5.641230 5.342343 5.236995 5.562472 26 C 3.319586 2.518513 1.525002 2.538038 2.997855 27 C 3.753811 3.588187 2.534659 3.622758 3.664214 28 C 4.417593 4.729976 3.809727 4.770056 4.655051 29 C 4.715406 5.090298 4.354601 5.125926 5.093128 30 C 4.371147 4.400294 3.851730 4.424434 4.633797 31 C 3.675131 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220127 6.638135 7.643814 33 H 1.081053 2.858480 3.602577 4.874222 5.926035 34 H 4.417096 2.666545 1.923658 2.469575 3.064862 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131756 5.747488 5.876878 4.951727 5.671580 37 H 8.626682 6.565160 6.820550 6.312866 7.046645 38 H 10.105428 8.352814 8.556162 8.275197 8.863436 39 H 8.648193 7.296794 6.938587 7.074614 7.214791 40 H 6.871237 5.155262 4.626777 4.613643 4.791276 41 H 4.049896 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011830 5.081147 4.701149 5.099716 5.346152 44 H 2.716418 1.091080 2.189687 2.810761 4.223002 45 H 3.299290 1.091271 2.177346 2.733163 4.179259 46 H 6.092717 4.227578 2.788826 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171188 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206758 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289686 6.762626 27 C 4.871916 7.235855 6.549789 10.518401 7.364814 28 C 6.126698 8.529248 7.902806 11.852378 8.744547 29 C 6.579275 8.992590 8.553128 12.906218 9.546101 30 C 5.875524 8.224671 7.967878 12.730213 9.097205 31 C 4.534457 6.863062 6.616155 11.491183 7.769880 32 H 6.779093 7.959106 7.076867 8.932381 7.177170 33 H 5.731348 7.622703 7.225768 11.308411 8.093552 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264776 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741355 2.729880 4.583013 2.163436 38 H 6.866340 5.069026 4.648033 2.675585 3.408045 39 H 6.187515 5.883572 4.634031 2.675963 3.408639 40 H 3.784648 4.035372 2.687914 4.592331 2.152666 41 H 4.887853 7.130347 6.268557 9.751451 6.896696 42 H 7.643342 10.059210 9.629358 13.923134 10.616101 43 H 6.521971 8.787879 8.672033 13.626736 9.876212 44 H 3.379335 5.139159 5.008483 9.884917 6.130429 45 H 2.556995 3.927570 3.540476 8.132493 4.485905 46 H 2.766968 4.795893 4.187358 8.573600 5.083723 47 H 2.690368 4.482030 4.395354 9.436031 5.582104 48 H 3.436368 5.706802 5.403095 10.241344 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036098 9.076941 9.030517 7.921752 6.711693 27 C 8.697517 9.604568 9.358081 8.135705 7.051838 28 C 10.080759 10.987753 10.716412 9.471827 8.412624 29 C 10.846396 11.853070 11.707765 10.517463 9.376818 30 C 10.332234 11.439090 11.456816 10.361068 9.131151 31 C 8.978957 10.109841 10.189426 9.146389 7.884610 32 H 7.953406 8.405620 8.137953 7.374143 6.863325 33 H 9.106173 10.073659 10.139018 9.241053 8.182249 34 H 5.102339 5.998094 5.845657 4.729260 3.534882 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932160 4.252794 5.275738 5.289121 4.292071 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246792 9.039210 8.661637 7.387495 6.404960 42 H 11.923439 12.918999 12.744599 11.533580 10.414945 43 H 11.065227 12.224282 12.324732 11.274513 10.011874 44 H 7.094942 8.253679 8.566952 7.790829 6.554464 45 H 5.426285 6.526785 6.825529 6.107147 4.917426 46 H 6.440458 7.428090 7.307357 6.150514 4.919920 47 H 6.779504 7.936373 8.091962 7.127354 5.814954 48 H 7.831840 8.934887 8.934872 7.822102 6.539891 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626035 5.614267 6.433268 7.194605 7.204511 33 H 3.176278 3.711885 4.125804 4.112255 3.624209 34 H 3.195795 3.611692 4.996600 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340589 9.143450 10.514097 11.166335 10.527678 38 H 10.055284 10.628588 12.014152 12.850217 12.390128 39 H 8.143774 8.172665 9.454020 10.591811 10.577436 40 H 5.892794 6.116264 7.454025 8.466874 8.313129 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997787 4.938689 4.996658 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726325 5.636803 5.956640 5.402029 48 H 2.666370 3.192233 3.926183 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044007 4.993932 0.000000 35 H 2.835623 7.123659 4.774172 3.473888 0.000000 36 H 7.861269 8.764072 8.543531 5.214779 5.207964 37 H 9.150637 8.408836 9.278462 5.630701 6.818248 38 H 11.044625 9.160892 10.911511 7.021587 8.942629 39 H 9.440464 7.427873 9.520333 5.018671 8.083985 40 H 7.126356 6.498515 7.599639 2.751384 5.630530 41 H 3.369672 5.279345 4.275035 3.172779 4.523959 42 H 3.390752 7.975480 4.879322 6.933501 6.066879 43 H 2.136528 7.992451 4.119446 6.556798 4.579393 44 H 2.813768 5.156423 2.672539 3.645167 2.555729 45 H 4.109712 4.603857 3.784605 2.558798 3.023234 46 H 4.246723 7.427924 6.272323 2.645041 3.063049 47 H 4.425812 8.602358 6.839896 3.872952 2.511968 48 H 3.061887 7.887113 5.750237 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312096 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303053 4.960268 4.307108 0.000000 40 H 4.764326 4.301390 4.959176 2.472164 0.000000 41 H 8.207377 8.803433 10.084956 7.322858 5.424629 42 H 11.096204 12.249374 13.921535 11.566295 9.484651 43 H 9.735221 11.177736 13.144245 11.542874 9.235231 44 H 6.030011 7.106969 9.060931 8.305968 6.113296 45 H 4.832904 5.529066 7.345056 6.678276 4.606702 46 H 5.806807 6.876031 8.452957 6.377240 4.041467 47 H 5.372143 6.964925 8.865004 7.546061 5.158723 48 H 6.702957 8.111824 9.923882 8.087079 5.702593 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483070 5.997108 4.539375 0.000000 45 H 4.566424 7.202120 6.090175 1.771737 0.000000 46 H 3.494474 6.390174 6.053967 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904255 4.824940 48 H 3.557453 5.127819 4.538182 4.413581 4.739239 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528107787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000012 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3014 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 967. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2797 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000007 0.000000809 0.000000404 2 9 0.000000319 0.000001144 0.000000700 3 9 -0.000000516 0.000000272 -0.000000156 4 8 -0.000000175 -0.000000071 -0.000000122 5 7 0.000000749 -0.000000298 0.000000383 6 7 0.000000758 -0.000000602 0.000000084 7 7 0.000001233 -0.000000577 0.000000408 8 7 -0.000000185 0.000000117 -0.000000090 9 7 -0.000000423 -0.000002086 -0.000001209 10 6 0.000001010 -0.000000787 0.000000099 11 6 0.000000923 -0.000000129 0.000000492 12 6 0.000000565 0.000000240 0.000000391 13 6 0.000000038 0.000000313 0.000000191 14 6 -0.000000232 0.000000675 0.000000197 15 6 -0.000000700 0.000000859 0.000000017 16 6 -0.000000097 0.000000475 0.000000180 17 6 -0.000000064 0.000000321 0.000000127 18 6 -0.000000137 0.000000007 -0.000000111 19 6 -0.000000264 -0.000001803 -0.000000923 20 6 -0.000000175 -0.000000478 -0.000000299 21 6 -0.000000023 -0.000000572 -0.000000281 22 6 -0.000000102 -0.000001035 -0.000000501 23 6 -0.000000314 -0.000001304 -0.000000773 24 6 -0.000000454 -0.000001153 -0.000000834 25 6 -0.000000420 -0.000000776 -0.000000604 26 6 -0.000000052 0.000000535 0.000000222 27 6 -0.000000249 0.000000311 0.000000005 28 6 -0.000000320 0.000000502 0.000000049 29 6 -0.000000168 0.000000884 0.000000328 30 6 0.000000058 0.000001097 0.000000547 31 6 0.000000115 0.000000917 0.000000460 32 1 0.000001092 -0.000001215 0.000000033 33 1 0.000000947 0.000000190 0.000000575 34 1 -0.000000188 -0.000000154 -0.000000168 35 1 -0.000000051 0.000000975 0.000000420 36 1 0.000000056 0.000000345 0.000000182 37 1 0.000000186 -0.000000412 -0.000000101 38 1 0.000000070 -0.000001158 -0.000000483 39 1 -0.000000630 -0.000001384 -0.000000982 40 1 -0.000000546 -0.000000619 -0.000000570 41 1 -0.000000378 0.000000000 -0.000000198 42 1 -0.000000210 0.000001013 0.000000355 43 1 0.000000179 0.000001408 0.000000750 44 1 0.000000678 0.000000468 0.000000591 45 1 0.000000580 0.000000096 0.000000338 46 1 -0.000000862 0.000000543 -0.000000213 47 1 -0.000000858 0.000001084 0.000000033 48 1 -0.000000756 0.000001013 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000016 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 DE= -2.50D-11 DEPred=-1.74D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 Eigenvalues --- 0.00189 0.00256 0.00306 0.00399 0.00506 Eigenvalues --- 0.00806 0.00944 0.01198 0.01430 0.01626 Eigenvalues --- 0.01799 0.01923 0.02040 0.02069 0.02080 Eigenvalues --- 0.02128 0.02141 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02246 0.02253 0.02267 0.02299 0.02400 Eigenvalues --- 0.02485 0.02509 0.03109 0.04630 0.04660 Eigenvalues --- 0.04894 0.05119 0.05459 0.05542 0.05582 Eigenvalues --- 0.05739 0.06018 0.06623 0.06717 0.07165 Eigenvalues --- 0.07416 0.08539 0.08569 0.09884 0.12624 Eigenvalues --- 0.15026 0.15581 0.15819 0.15899 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16015 Eigenvalues --- 0.16019 0.16118 0.16192 0.16901 0.18474 Eigenvalues --- 0.18941 0.19313 0.20788 0.22016 0.22118 Eigenvalues --- 0.22411 0.22979 0.23105 0.23384 0.23904 Eigenvalues --- 0.24016 0.24588 0.24778 0.24863 0.24973 Eigenvalues --- 0.25086 0.25141 0.25821 0.26196 0.26741 Eigenvalues --- 0.27486 0.29435 0.29485 0.29601 0.31202 Eigenvalues --- 0.32532 0.33449 0.34438 0.34491 0.34519 Eigenvalues --- 0.34594 0.34698 0.34801 0.35326 0.35363 Eigenvalues --- 0.35415 0.35445 0.35476 0.35492 0.35616 Eigenvalues --- 0.35691 0.35963 0.36043 0.36396 0.36974 Eigenvalues --- 0.39857 0.40352 0.41002 0.41810 0.42336 Eigenvalues --- 0.42885 0.44233 0.45364 0.45704 0.46561 Eigenvalues --- 0.46801 0.46816 0.47462 0.47534 0.47930 Eigenvalues --- 0.48054 0.48496 0.49160 0.50575 0.51393 Eigenvalues --- 0.52230 0.53679 0.54132 0.56097 0.59255 Eigenvalues --- 0.63613 0.67512 1.26073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.88850903D-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= 1.88878676D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 -0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 -0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24940 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20481 A48 2.11520 0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 -0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11672 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 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D121 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.288974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979810 6.699716 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083738 8.428030 4.481593 5 7 0 1.110681 11.215301 5.090259 6 7 0 2.126700 10.941880 5.936927 7 7 0 2.679304 12.653605 4.564462 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766429 4.199191 11.971755 10 6 0 3.039813 11.829186 5.581826 11 6 0 1.457618 12.233500 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119804 3.456187 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183674 7.277716 8.054573 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981149 4.681234 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110665 6.362368 10.063644 22 6 0 0.819962 5.786410 10.912735 23 6 0 2.016243 5.273110 10.389650 24 6 0 2.265796 5.345153 9.011983 25 6 0 1.325331 5.920522 8.171773 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975297 28 6 0 1.303899 9.708458 0.660224 29 6 0 0.340394 10.492296 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998008 11.886352 6.081049 33 1 0 0.798226 12.634426 3.524726 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210777 8.980024 4.144364 36 1 0 -2.733867 7.070137 8.961169 37 1 0 -1.020748 6.775659 10.485742 38 1 0 0.630747 5.739040 11.979690 39 1 0 3.190678 4.948096 8.607400 40 1 0 1.513775 5.969369 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463673 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356839 44 1 0 -0.941923 11.087660 4.836915 45 1 0 -0.251067 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520286 3.637772 48 1 0 -1.371854 7.427841 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447384 3.883069 5.609920 2.853083 0.000000 6 N 5.940219 5.185096 6.193191 3.086294 1.350518 7 N 7.633313 5.323910 5.678404 4.517542 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385843 9 N 9.349135 12.699268 13.139700 9.010130 10.180068 10 C 7.220190 5.842970 6.181304 4.074875 2.083277 11 C 6.595774 4.016531 5.282755 3.829010 1.345632 12 C 4.088687 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597353 2.963927 5.059467 16 C 1.737146 4.234042 7.161892 2.932419 4.269135 17 C 1.714592 6.346917 9.525772 4.976483 5.928280 18 C 2.543190 6.359245 8.774848 4.071426 5.348608 19 C 8.188744 11.582809 12.240491 7.975550 9.180424 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734756 10.828189 6.070655 7.055296 22 C 6.073735 9.959969 11.623377 6.957537 7.966091 23 C 6.764584 10.225696 11.202768 6.762265 8.013315 24 C 6.297177 9.316242 9.897188 5.605874 7.153520 25 C 4.981851 7.996982 8.961043 4.468041 6.129966 26 C 5.268146 2.374805 3.627136 2.359971 3.017736 27 C 6.424998 3.624294 2.348533 2.650550 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008387 6.917922 6.820400 4.797002 3.125481 33 H 6.775812 3.409993 5.106994 4.323295 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257894 10.605625 6.040246 6.851779 37 H 4.423350 8.746778 11.359946 6.573355 7.305111 38 H 6.769946 10.822344 12.672208 7.978554 8.813854 39 H 7.122434 9.754827 9.733824 5.794085 7.481612 40 H 4.926479 7.376920 7.951164 3.621225 5.634029 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150135 2.316543 6.160255 3.362021 2.072115 45 H 3.497724 3.846417 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471091 2.631255 5.190633 47 H 3.463406 4.388635 6.572771 3.946067 5.962721 48 H 4.611386 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447361 0.000000 9 N 9.196288 11.292783 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978777 0.000000 11 C 2.203508 1.322465 5.677495 11.358537 2.087323 12 C 2.435165 3.603378 3.376508 10.048971 3.474087 13 C 3.297623 4.423123 2.970253 10.011172 4.295848 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040683 8.045471 2.306748 7.760500 7.356301 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263152 10.416510 6.486573 1.163234 9.130081 20 C 5.645786 7.885272 2.462908 5.393073 6.872468 21 C 6.558012 8.809347 3.732674 4.832399 7.739399 22 C 7.283207 9.534993 4.877865 3.510335 8.358318 23 C 7.209292 9.425719 5.089825 2.592202 8.194205 24 C 6.387383 8.565331 4.252131 3.510752 7.376162 25 C 5.554346 7.757598 2.871243 4.833405 6.675296 26 C 4.022041 4.382243 4.426712 11.344536 4.658222 27 C 4.395702 4.503182 5.181387 11.507769 4.786475 28 C 5.481051 5.080227 6.530860 12.820562 5.633209 29 C 6.173687 5.529228 7.207713 13.914084 6.303712 30 C 5.914337 5.426695 6.690327 13.789428 6.206296 31 C 4.907500 4.872136 5.365872 12.571368 5.432725 32 H 2.101094 2.151207 6.372867 9.687440 1.081956 33 H 3.232378 2.149390 6.170390 12.301045 3.147187 34 H 3.264261 5.060662 1.905896 8.162668 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910973 8.933564 3.350827 7.717500 8.209987 37 H 6.924994 9.127003 4.073595 5.635910 8.128633 38 H 8.113101 10.343761 5.835925 3.493380 9.155661 39 H 6.647474 8.716749 4.891951 3.494457 7.518394 40 H 5.144551 7.245194 2.525590 5.647239 6.243951 41 H 4.187499 4.578688 4.923090 10.697836 4.595475 42 H 7.121472 6.255965 8.280706 14.914973 7.129205 43 H 6.711350 6.091835 7.452587 14.704125 6.973324 44 H 3.263085 3.954706 4.085544 10.978412 4.118128 45 H 2.526083 4.187406 2.767279 9.223267 3.753215 46 H 5.648325 6.986847 2.989975 9.638044 6.684660 47 H 6.643143 7.932918 3.470419 10.546633 7.753330 48 H 6.086301 6.954974 4.179108 11.326751 6.993501 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393566 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214758 4.789600 4.817590 3.915574 4.672450 18 C 6.681892 4.387862 4.269908 3.670713 4.346585 19 C 10.396058 8.971872 8.927515 8.919752 9.263271 20 C 7.401562 5.369089 5.282514 4.933461 5.478187 21 C 8.388063 6.411998 6.528083 6.146234 6.768952 22 C 9.270441 7.492065 7.594615 7.344522 7.885112 23 C 9.277128 7.683344 7.628588 7.543235 7.934191 24 C 8.395073 6.839675 6.597507 6.598950 6.872913 25 C 7.416414 5.641235 5.342346 5.236996 5.562470 26 C 3.319589 2.518513 1.525002 2.538038 2.997855 27 C 3.753816 3.588187 2.534659 3.622758 3.664214 28 C 4.417598 4.729976 3.809727 4.770056 4.655051 29 C 4.715408 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602582 4.874223 5.926040 34 H 4.417102 2.666545 1.923657 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131759 5.747489 5.876879 4.951727 5.671579 37 H 8.626668 6.565147 6.820543 6.312863 7.046646 38 H 10.105418 8.352805 8.556156 8.275196 8.863438 39 H 8.648211 7.296801 6.938592 7.074616 7.214789 40 H 6.871258 5.155273 4.626784 4.613645 4.791273 41 H 4.049903 3.829037 2.726348 3.862651 3.817545 42 H 5.548069 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099716 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849817 4.710394 3.514986 2.171189 1.092970 48 H 5.883203 4.241179 2.831666 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235856 6.549789 10.518401 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224672 7.967878 12.730213 9.097205 31 C 4.534457 6.863062 6.616155 11.491183 7.769879 32 H 6.779097 7.959116 7.076875 8.932389 7.177178 33 H 5.731348 7.622702 7.225768 11.308413 8.093553 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607648 2.940786 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152666 41 H 4.887853 7.130347 6.268557 9.751450 6.896695 42 H 7.643342 10.059211 9.629358 13.923133 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876211 44 H 3.379332 5.139158 5.008480 9.884913 6.130425 45 H 2.556996 3.927573 3.540476 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573600 5.083722 47 H 2.690368 4.482029 4.395354 9.436032 5.582104 48 H 3.436368 5.706802 5.403095 10.241344 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076937 9.030516 7.921754 6.711696 27 C 8.697514 9.604564 9.358081 8.135708 7.051841 28 C 10.080755 10.987750 10.716412 9.471829 8.412626 29 C 10.846392 11.853067 11.707765 10.517466 9.376821 30 C 10.332230 11.439087 11.456815 10.361070 9.131153 31 C 8.978952 10.109837 10.189425 9.146391 7.884612 32 H 7.953406 8.405622 8.137962 7.374159 6.863342 33 H 9.106165 10.073652 10.139020 9.241063 8.182260 34 H 5.102335 5.998091 5.845656 4.729263 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252795 5.275737 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246789 9.039207 8.661636 7.387498 6.404963 42 H 11.923435 12.918996 12.744599 11.533583 10.414948 43 H 11.065223 12.224278 12.324731 11.274516 10.011877 44 H 7.094933 8.253671 8.566948 7.790830 6.554466 45 H 5.426276 6.526776 6.825526 6.107149 4.917430 46 H 6.440459 7.428091 7.307357 6.150513 4.919918 47 H 6.779507 7.936376 8.091963 7.127352 5.814952 48 H 7.831840 8.934887 8.934872 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626029 5.614257 6.433256 7.194594 7.204501 33 H 3.176286 3.711898 4.125817 4.112265 3.624214 34 H 3.195795 3.611692 4.996600 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340582 9.143444 10.514090 11.166328 10.527671 38 H 10.055279 10.628583 12.014147 12.850212 12.390122 39 H 8.143778 8.172670 9.454025 10.591816 10.577440 40 H 5.892801 6.116271 7.454031 8.466880 8.313135 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726325 5.636803 5.956640 5.402029 48 H 2.666370 3.192233 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469443 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044009 4.993939 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764084 8.543530 5.214779 5.207965 37 H 9.150630 8.408830 9.278446 5.630695 6.818245 38 H 11.044619 9.160888 10.911499 7.021583 8.942627 39 H 9.440469 7.427896 9.520350 5.018676 8.083987 40 H 7.126363 6.498538 7.599658 2.751392 5.630533 41 H 3.369672 5.279337 4.275049 3.172779 4.523959 42 H 3.390752 7.975467 4.879332 6.933501 6.066878 43 H 2.136528 7.992442 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672535 3.645167 2.555728 45 H 4.109713 4.603859 3.784603 2.558797 3.023237 46 H 4.246723 7.427922 6.272330 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061888 7.887108 5.750243 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764322 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803427 10.084951 7.322864 5.424636 42 H 11.096205 12.249367 13.921530 11.566300 9.484657 43 H 9.735222 11.177729 13.144239 11.542878 9.235237 44 H 6.030010 7.106955 9.060919 8.305973 6.113304 45 H 4.832908 5.529053 7.345045 6.678281 4.606712 46 H 5.806805 6.876033 8.452959 6.377238 4.041463 47 H 5.372141 6.964930 8.865009 7.546058 5.158717 48 H 6.702956 8.111824 9.923884 8.087078 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527344616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000009 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2422 1733. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 2 cycles NFock= 2 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 -0.000000023 0.000000807 0.000000387 2 9 0.000000317 0.000001140 0.000000711 3 9 -0.000000521 0.000000277 -0.000000146 4 8 -0.000000163 -0.000000074 -0.000000085 5 7 0.000000835 -0.000000179 0.000000391 6 7 0.000000714 -0.000000587 0.000000057 7 7 0.000001183 -0.000000536 0.000000366 8 7 -0.000000249 0.000000082 -0.000000075 9 7 -0.000000375 -0.000002116 -0.000001167 10 6 0.000001018 -0.000000859 0.000000202 11 6 0.000000874 -0.000000220 0.000000423 12 6 0.000000587 0.000000238 0.000000402 13 6 -0.000000001 0.000000303 0.000000170 14 6 -0.000000205 0.000000719 0.000000184 15 6 -0.000000698 0.000000837 0.000000009 16 6 -0.000000042 0.000000427 0.000000213 17 6 -0.000000032 0.000000328 0.000000175 18 6 -0.000000131 0.000000039 -0.000000205 19 6 -0.000000537 -0.000001636 -0.000001161 20 6 -0.000000178 -0.000000468 -0.000000313 21 6 0.000000003 -0.000000638 -0.000000201 22 6 0.000000063 -0.000001096 -0.000000555 23 6 -0.000000228 -0.000001350 -0.000000732 24 6 -0.000000483 -0.000001178 -0.000000634 25 6 -0.000000341 -0.000000772 -0.000000568 26 6 -0.000000082 0.000000538 0.000000241 27 6 -0.000000230 0.000000300 -0.000000006 28 6 -0.000000315 0.000000502 0.000000028 29 6 -0.000000182 0.000000888 0.000000340 30 6 0.000000069 0.000001089 0.000000535 31 6 0.000000115 0.000000930 0.000000448 32 1 0.000001118 -0.000001201 0.000000048 33 1 0.000000967 0.000000187 0.000000585 34 1 -0.000000178 -0.000000144 -0.000000188 35 1 -0.000000052 0.000000982 0.000000428 36 1 0.000000045 0.000000362 0.000000201 37 1 0.000000151 -0.000000406 -0.000000099 38 1 0.000000052 -0.000001151 -0.000000525 39 1 -0.000000669 -0.000001358 -0.000000992 40 1 -0.000000549 -0.000000614 -0.000000589 41 1 -0.000000374 0.000000001 -0.000000200 42 1 -0.000000211 0.000001013 0.000000360 43 1 0.000000185 0.000001403 0.000000750 44 1 0.000000683 0.000000490 0.000000585 45 1 0.000000567 0.000000051 0.000000329 46 1 -0.000000872 0.000000548 -0.000000216 47 1 -0.000000864 0.000001086 0.000000037 48 1 -0.000000758 0.000001017 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000025 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= 1.59D-11 DEPred=-1.29D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 Eigenvalues --- 0.00185 0.00253 0.00307 0.00401 0.00510 Eigenvalues --- 0.00804 0.00945 0.01194 0.01429 0.01627 Eigenvalues --- 0.01799 0.01922 0.02039 0.02069 0.02078 Eigenvalues --- 0.02128 0.02141 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02245 0.02253 0.02267 0.02299 0.02400 Eigenvalues --- 0.02486 0.02507 0.03110 0.04630 0.04661 Eigenvalues --- 0.04896 0.05120 0.05458 0.05542 0.05583 Eigenvalues --- 0.05741 0.06014 0.06623 0.06716 0.07165 Eigenvalues --- 0.07416 0.08500 0.08565 0.09880 0.12632 Eigenvalues --- 0.15061 0.15576 0.15814 0.15895 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16015 Eigenvalues --- 0.16019 0.16119 0.16184 0.16905 0.18467 Eigenvalues --- 0.18947 0.19305 0.20829 0.22015 0.22130 Eigenvalues --- 0.22415 0.22976 0.23108 0.23383 0.23891 Eigenvalues --- 0.24013 0.24581 0.24779 0.24863 0.24972 Eigenvalues --- 0.25085 0.25139 0.25812 0.26201 0.26742 Eigenvalues --- 0.27489 0.29434 0.29470 0.29600 0.31193 Eigenvalues --- 0.32553 0.33459 0.34441 0.34494 0.34520 Eigenvalues --- 0.34603 0.34700 0.34800 0.35326 0.35363 Eigenvalues --- 0.35415 0.35447 0.35475 0.35493 0.35615 Eigenvalues --- 0.35692 0.35963 0.36044 0.36393 0.36989 Eigenvalues --- 0.39838 0.40364 0.40936 0.41790 0.42338 Eigenvalues --- 0.42884 0.44258 0.45362 0.45780 0.46562 Eigenvalues --- 0.46798 0.46817 0.47463 0.47532 0.47926 Eigenvalues --- 0.48055 0.48515 0.49180 0.50551 0.51362 Eigenvalues --- 0.52230 0.53669 0.54124 0.56095 0.59280 Eigenvalues --- 0.63638 0.67567 1.26058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.27227582D-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= 1.85445413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.451303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979816 6.699720 2 9 0 -1.992314 10.817547 2.789940 3 9 0 2.392322 9.343744 -0.040618 4 8 0 1.083737 8.428033 4.481594 5 7 0 1.110681 11.215302 5.090259 6 7 0 2.126693 10.941884 5.936936 7 7 0 2.679312 12.653598 4.564464 8 7 0 -0.489482 7.380066 6.492420 9 7 0 3.766431 4.199186 11.971750 10 6 0 3.039811 11.829185 5.581836 11 6 0 1.457626 12.233494 4.281780 12 6 0 -0.109581 10.439137 5.114530 13 6 0 -0.053060 9.196333 4.183065 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370230 7.119805 3.456189 16 6 0 -1.475517 7.895928 5.810566 17 6 0 -2.183672 7.277721 8.054576 18 6 0 -0.864120 7.030267 7.772279 19 6 0 2.981150 4.681231 11.261763 20 6 0 0.123520 6.433294 8.681888 21 6 0 -0.110667 6.362359 10.063644 22 6 0 0.819960 5.786399 10.912733 23 6 0 2.016244 5.273108 10.389648 24 6 0 2.265801 5.345162 9.011982 25 6 0 1.325336 5.920532 8.171774 26 6 0 0.072412 9.645730 2.731194 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303898 9.708455 0.660223 29 6 0 0.340392 10.492292 0.044437 30 6 0 -0.778142 10.860159 0.785748 31 6 0 -0.891004 10.436038 2.100109 32 1 0 3.998002 11.886353 6.081066 33 1 0 0.798241 12.634416 3.524713 34 1 0 0.897258 7.979439 5.330464 35 1 0 -2.210779 8.980026 4.144365 36 1 0 -2.733865 7.070144 8.961172 37 1 0 -1.020753 6.775642 10.485741 38 1 0 0.630742 5.739021 11.979687 39 1 0 3.190686 4.948112 8.607400 40 1 0 1.513783 5.969387 7.105204 41 1 0 1.961272 8.671028 2.422527 42 1 0 0.463672 10.805033 -0.986296 43 1 0 -1.564411 11.471543 0.356834 44 1 0 -0.941923 11.087665 4.836908 45 1 0 -0.251073 10.115336 6.147005 46 1 0 -0.490834 6.496993 3.635827 47 1 0 -2.265879 6.520287 3.637776 48 1 0 -1.371856 7.427841 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795969 0.000000 5 N 5.447382 3.883073 5.609922 2.853080 0.000000 6 N 5.940210 5.185100 6.193203 3.086296 1.350518 7 N 7.633311 5.323918 5.678404 4.517535 2.192204 8 N 2.556038 5.270972 7.405498 2.759832 4.385842 9 N 9.349135 12.699271 13.139697 9.010129 10.180069 10 C 7.220183 5.842977 6.181315 4.074873 2.083277 11 C 6.595774 4.016538 5.282748 3.829001 1.345632 12 C 4.088686 3.015227 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715506 3.808434 5.597353 2.963928 5.059466 16 C 1.737146 4.234043 7.161892 2.932419 4.269134 17 C 1.714591 6.346919 9.525772 4.976482 5.928278 18 C 2.543190 6.359247 8.774847 4.071425 5.348606 19 C 8.188744 11.582811 12.240488 7.975550 9.180425 20 C 3.982807 7.642871 9.471023 4.747996 6.061508 21 C 4.699171 8.734762 10.828190 6.070658 7.055303 22 C 6.073735 9.959975 11.623378 6.957539 7.966098 23 C 6.764584 10.225698 11.202766 6.762265 8.013316 24 C 6.297178 9.316242 9.897183 5.605871 7.153514 25 C 4.981852 7.996980 8.961038 4.468037 6.129959 26 C 5.268146 2.374805 3.627136 2.359971 3.017739 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844375 3.617332 2.353043 4.949958 5.155231 30 C 6.932241 2.343675 3.610296 4.800116 4.714085 31 C 5.611860 1.354363 4.068912 3.688246 3.681711 32 H 8.008377 6.917929 6.820417 4.797002 3.125481 33 H 6.775817 3.410001 5.106976 4.323284 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251777 35 H 2.846024 2.293181 6.231766 3.357417 4.113790 36 H 2.448536 7.257895 10.605624 6.040245 6.851776 37 H 4.423350 8.746787 11.359950 6.573360 7.305123 38 H 6.769945 10.822352 12.672211 7.978558 8.813865 39 H 7.122434 9.754824 9.733816 5.794079 7.481602 40 H 4.926480 7.376915 7.951156 3.621217 5.634015 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124661 43 H 7.374781 2.555546 4.510125 5.769686 5.443077 44 H 4.150139 2.316541 6.160252 3.362021 2.072115 45 H 3.497719 3.846414 6.772707 2.720716 2.044752 46 H 4.208344 4.651576 5.471090 2.631257 5.190632 47 H 3.463407 4.388634 6.572771 3.946068 5.962720 48 H 4.611387 3.467146 4.882059 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454153 6.447357 0.000000 9 N 9.196287 11.292776 7.632421 0.000000 10 C 1.321811 1.358183 5.751499 9.978771 0.000000 11 C 2.203508 1.322465 5.677493 11.358535 2.087324 12 C 2.435165 3.603378 3.376511 10.048977 3.474086 13 C 3.297626 4.423122 2.970254 10.011174 4.295850 14 C 4.612384 5.903871 2.477503 10.051143 5.733959 15 C 5.743768 6.946217 3.172089 10.364848 6.793019 16 C 4.719082 6.438229 1.305107 8.894049 5.992580 17 C 6.040673 8.045467 2.306748 7.760500 7.356293 18 C 5.254921 7.380233 1.378678 6.862403 6.562647 19 C 8.263151 10.416504 6.486573 1.163234 9.130075 20 C 5.645781 7.885267 2.462908 5.393072 6.872460 21 C 6.558014 8.809350 3.732675 4.832399 7.739399 22 C 7.283209 9.534995 4.877866 3.510335 8.358317 23 C 7.209290 9.425713 5.089825 2.592201 8.194199 24 C 6.387375 8.565317 4.252130 3.510752 7.376148 25 C 5.554335 7.757584 2.871242 4.833404 6.675281 26 C 4.022048 4.382245 4.426712 11.344536 4.658229 27 C 4.395712 4.503182 5.181386 11.507768 4.786483 28 C 5.481062 5.080229 6.530860 12.820560 5.633220 29 C 6.173698 5.529234 7.207713 13.914083 6.303724 30 C 5.914346 5.426703 6.690327 13.789429 6.206307 31 C 4.907507 4.872143 5.365872 12.571370 5.432734 32 H 2.101094 2.151207 6.372861 9.687431 1.081956 33 H 3.232378 2.149390 6.170390 12.301044 3.147187 34 H 3.264261 5.060655 1.905895 8.162668 4.412966 35 H 5.086832 6.130628 3.322062 10.947667 6.144324 36 H 6.910962 8.933559 3.350827 7.717501 8.209977 37 H 6.925000 9.127014 4.073597 5.635910 8.128639 38 H 8.113106 10.343769 5.835926 3.493379 9.155665 39 H 6.647463 8.716728 4.891950 3.494457 7.518375 40 H 5.144535 7.245171 2.525587 5.647239 6.243929 41 H 4.187508 4.578683 4.923089 10.697834 4.595481 42 H 7.121483 6.255973 8.280706 14.914972 7.129218 43 H 6.711358 6.091846 7.452588 14.704126 6.973336 44 H 3.263084 3.954707 4.085550 10.978420 4.118127 45 H 2.526080 4.187406 2.767283 9.223276 3.753214 46 H 5.648328 6.986843 2.989973 9.638041 6.684660 47 H 6.643143 7.932917 3.470418 10.546630 7.753330 48 H 6.086305 6.954975 4.179107 11.326749 6.993505 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564226 1.534456 0.000000 16 C 5.454814 2.969539 2.522537 1.504352 2.481238 17 C 7.214758 4.789601 4.817590 3.915574 4.672450 18 C 6.681891 4.387865 4.269908 3.670713 4.346585 19 C 10.396056 8.971878 8.927516 8.919752 9.263268 20 C 7.401561 5.369093 5.282515 4.933462 5.478185 21 C 8.388070 6.412008 6.528088 6.146235 6.768950 22 C 9.270447 7.492075 7.594619 7.344523 7.885110 23 C 9.277127 7.683350 7.628590 7.543235 7.934189 24 C 8.395063 6.839676 6.597505 6.598949 6.872912 25 C 7.416403 5.641234 5.342344 5.236995 5.562470 26 C 3.319587 2.518513 1.525002 2.538038 2.997855 27 C 3.753810 3.588187 2.534659 3.622759 3.664214 28 C 4.417593 4.729976 3.809727 4.770057 4.655051 29 C 4.715408 5.090298 4.354601 5.125926 5.093127 30 C 4.371150 4.400294 3.851730 4.424434 4.633797 31 C 3.675133 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638134 7.643813 33 H 1.081054 2.858480 3.602577 4.874223 5.926036 34 H 4.417096 2.666546 1.923658 2.469574 3.064862 35 H 4.905215 2.735920 2.168879 1.093349 2.154189 36 H 8.131758 5.747490 5.876878 4.951727 5.671579 37 H 8.626683 6.565162 6.820550 6.312866 7.046644 38 H 10.105429 8.352817 8.556162 8.275197 8.863435 39 H 8.648195 7.296798 6.938588 7.074614 7.214789 40 H 6.871238 5.155266 4.626778 4.613643 4.791273 41 H 4.049894 3.829037 2.726348 3.862651 3.817546 42 H 5.548069 6.138614 5.438495 6.176473 6.056383 43 H 5.011834 5.081147 4.701149 5.099716 5.346151 44 H 2.716418 1.091080 2.189686 2.810762 4.223002 45 H 3.299290 1.091271 2.177346 2.733162 4.179259 46 H 6.092717 4.227578 2.788826 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171188 1.092970 48 H 5.883201 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206758 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718282 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235855 6.549788 10.518399 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875525 8.224672 7.967878 12.730213 9.097206 31 C 4.534458 6.863063 6.616156 11.491184 7.769880 32 H 6.779091 7.959104 7.076865 8.932379 7.177168 33 H 5.731350 7.622706 7.225770 11.308412 8.093554 34 H 2.422299 4.171969 3.156872 7.099373 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741356 2.729880 4.583012 2.163436 38 H 6.866340 5.069026 4.648033 2.675585 3.408045 39 H 6.187515 5.883572 4.634031 2.675963 3.408639 40 H 3.784648 4.035371 2.687914 4.592330 2.152666 41 H 4.887853 7.130347 6.268556 9.751448 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626736 9.876213 44 H 3.379337 5.139164 5.008487 9.884921 6.130433 45 H 2.556995 3.927572 3.540479 8.132498 4.485910 46 H 2.766967 4.795891 4.187357 8.573597 5.083720 47 H 2.690368 4.482029 4.395353 9.436028 5.582102 48 H 3.436368 5.706802 5.403094 10.241342 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411530 1.386173 0.000000 26 C 8.036098 9.076941 9.030517 7.921751 6.711693 27 C 8.697516 9.604566 9.358080 8.135704 7.051836 28 C 10.080758 10.987752 10.716410 9.471825 8.412622 29 C 10.846395 11.853070 11.707764 10.517462 9.376817 30 C 10.332235 11.439091 11.456816 10.361067 9.131150 31 C 8.978958 10.109841 10.189426 9.146390 7.884610 32 H 7.953402 8.405617 8.137952 7.374143 6.863324 33 H 9.106175 10.073661 10.139020 9.241054 8.182251 34 H 5.102338 5.998094 5.845657 4.729260 3.534882 35 H 6.804447 8.074369 8.403125 7.546237 6.171274 36 H 2.932161 4.252794 5.275738 5.289121 4.292070 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411131 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246791 9.039208 8.661634 7.387493 6.404958 42 H 11.923439 12.918999 12.744598 11.533579 10.414944 43 H 11.065228 12.224283 12.324733 11.274513 10.011874 44 H 7.094947 8.253684 8.566957 7.790833 6.554468 45 H 5.426289 6.526789 6.825534 6.107153 4.917431 46 H 6.440456 7.428087 7.307355 6.150512 4.919918 47 H 6.779503 7.936372 8.091960 7.127352 5.814952 48 H 7.831839 8.934885 8.934870 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626037 5.614269 6.433271 7.194610 7.204514 33 H 3.176278 3.711883 4.125802 4.112255 3.624211 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766438 4.044177 5.002281 5.060121 4.107026 36 H 7.302155 8.312180 9.600520 10.033460 9.220989 37 H 8.340589 9.143449 10.514096 11.166335 10.527679 38 H 10.055284 10.628587 12.014151 12.850217 12.390129 39 H 8.143773 8.172663 9.454018 10.591809 10.577435 40 H 5.892793 6.116263 7.454023 8.466873 8.313128 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746286 3.997786 4.938687 4.996656 4.060848 45 H 3.463082 4.490853 5.717365 6.142740 5.438349 46 H 3.324177 3.653335 4.731678 5.436123 5.219456 47 H 4.007230 4.726325 5.636803 5.956639 5.402028 48 H 2.666369 3.192233 3.926182 4.231804 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469453 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044006 4.993931 0.000000 35 H 2.835624 7.123659 4.774174 3.473887 0.000000 36 H 7.861270 8.764070 8.543535 5.214778 5.207965 37 H 9.150638 8.408832 9.278464 5.630700 6.818249 38 H 11.044626 9.160888 10.911513 7.021586 8.942629 39 H 9.440464 7.427874 9.520334 5.018671 8.083985 40 H 7.126356 6.498515 7.599640 2.751384 5.630530 41 H 3.369672 5.279346 4.275032 3.172778 4.523960 42 H 3.390752 7.975485 4.879322 6.933501 6.066879 43 H 2.136528 7.992455 4.119449 6.556798 4.579393 44 H 2.813767 5.156422 2.672539 3.645168 2.555730 45 H 4.109712 4.603856 3.784605 2.558800 3.023233 46 H 4.246722 7.427924 6.272322 2.645041 3.063049 47 H 4.425811 8.602357 6.839897 3.872952 2.511968 48 H 3.061886 7.887113 5.750237 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312097 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303053 4.960268 4.307108 0.000000 40 H 4.764326 4.301390 4.959175 2.472164 0.000000 41 H 8.207376 8.803431 10.084954 7.322856 5.424627 42 H 11.096205 12.249374 13.921534 11.566293 9.484650 43 H 9.735223 11.177737 13.144246 11.542873 9.235231 44 H 6.030016 7.106974 9.060936 8.305972 6.113300 45 H 4.832907 5.529069 7.345061 6.678282 4.606708 46 H 5.806805 6.876030 8.452955 6.377237 4.041464 47 H 5.372141 6.964925 8.865003 7.546058 5.158720 48 H 6.702956 8.111823 9.923881 8.087076 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483069 5.997106 4.539374 0.000000 45 H 4.566424 7.202119 6.090175 1.771737 0.000000 46 H 3.494475 6.390173 6.053966 4.766587 4.410885 47 H 4.896052 6.869609 5.980934 4.904256 4.824940 48 H 3.557453 5.127818 4.538181 4.413580 4.739239 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527542432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000010 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2460 1408. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 0.000000779 0.000000358 2 9 0.000000322 0.000001140 0.000000689 3 9 -0.000000519 0.000000278 -0.000000164 4 8 -0.000000175 -0.000000051 -0.000000169 5 7 0.000000687 -0.000000118 0.000000227 6 7 0.000000925 -0.000000699 0.000000285 7 7 0.000000996 -0.000000624 0.000000334 8 7 -0.000000177 0.000000076 -0.000000060 9 7 -0.000000412 -0.000002095 -0.000001200 10 6 0.000001030 -0.000000797 0.000000106 11 6 0.000001051 -0.000000019 0.000000449 12 6 0.000000465 0.000000111 0.000000339 13 6 0.000000062 0.000000343 0.000000145 14 6 -0.000000203 0.000000660 0.000000240 15 6 -0.000000705 0.000000849 0.000000018 16 6 -0.000000250 0.000000570 0.000000029 17 6 0.000000026 0.000000349 0.000000092 18 6 -0.000000117 -0.000000102 0.000000149 19 6 -0.000000141 -0.000001875 -0.000000811 20 6 -0.000000195 -0.000000451 -0.000000303 21 6 -0.000000024 -0.000000588 -0.000000426 22 6 -0.000000212 -0.000000960 -0.000000478 23 6 -0.000000370 -0.000001276 -0.000000790 24 6 -0.000000459 -0.000001151 -0.000000988 25 6 -0.000000498 -0.000000711 -0.000000549 26 6 0.000000012 0.000000516 0.000000197 27 6 -0.000000280 0.000000322 0.000000009 28 6 -0.000000320 0.000000478 0.000000110 29 6 -0.000000124 0.000000879 0.000000294 30 6 0.000000036 0.000001116 0.000000533 31 6 0.000000094 0.000000908 0.000000532 32 1 0.000001089 -0.000001225 0.000000026 33 1 0.000000995 0.000000150 0.000000662 34 1 -0.000000184 -0.000000164 -0.000000137 35 1 -0.000000036 0.000000985 0.000000437 36 1 0.000000066 0.000000348 0.000000187 37 1 0.000000203 -0.000000407 -0.000000094 38 1 0.000000088 -0.000001152 -0.000000462 39 1 -0.000000612 -0.000001409 -0.000000977 40 1 -0.000000539 -0.000000644 -0.000000581 41 1 -0.000000394 0.000000012 -0.000000209 42 1 -0.000000210 0.000001017 0.000000348 43 1 0.000000166 0.000001417 0.000000743 44 1 0.000000691 0.000000481 0.000000603 45 1 0.000000584 0.000000088 0.000000378 46 1 -0.000000865 0.000000548 -0.000000218 47 1 -0.000000859 0.000001081 0.000000033 48 1 -0.000000757 0.000001015 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000038 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= -4.55D-12 DEPred=-1.45D-12 R= 3.13D+00 Trust test= 3.13D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 Eigenvalues --- 0.00186 0.00263 0.00305 0.00402 0.00498 Eigenvalues --- 0.00809 0.00945 0.01202 0.01427 0.01627 Eigenvalues --- 0.01799 0.01923 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02246 0.02253 0.02267 0.02299 0.02400 Eigenvalues --- 0.02485 0.02508 0.03112 0.04624 0.04661 Eigenvalues --- 0.04905 0.05124 0.05453 0.05540 0.05583 Eigenvalues --- 0.05730 0.06029 0.06632 0.06714 0.07165 Eigenvalues --- 0.07409 0.08500 0.08565 0.09891 0.12623 Eigenvalues --- 0.15042 0.15576 0.15818 0.15898 0.15957 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16015 Eigenvalues --- 0.16019 0.16118 0.16182 0.16904 0.18490 Eigenvalues --- 0.18930 0.19288 0.20832 0.22017 0.22144 Eigenvalues --- 0.22436 0.22976 0.23102 0.23381 0.23893 Eigenvalues --- 0.24009 0.24591 0.24778 0.24864 0.24972 Eigenvalues --- 0.25086 0.25138 0.25811 0.26212 0.26725 Eigenvalues --- 0.27489 0.29431 0.29472 0.29597 0.31183 Eigenvalues --- 0.32565 0.33458 0.34443 0.34497 0.34521 Eigenvalues --- 0.34617 0.34699 0.34801 0.35328 0.35370 Eigenvalues --- 0.35416 0.35445 0.35476 0.35492 0.35624 Eigenvalues --- 0.35694 0.35963 0.36038 0.36393 0.36998 Eigenvalues --- 0.39864 0.40357 0.41028 0.41825 0.42338 Eigenvalues --- 0.42900 0.44255 0.45364 0.45716 0.46556 Eigenvalues --- 0.46794 0.46817 0.47458 0.47527 0.47919 Eigenvalues --- 0.48045 0.48522 0.49143 0.50523 0.51423 Eigenvalues --- 0.52275 0.53671 0.54126 0.56089 0.59258 Eigenvalues --- 0.63548 0.67605 1.26064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.78094158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85793269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 -0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 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R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 -0.00000 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0.00000 3.13952 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.371056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965497 7.979811 6.699715 2 9 0 -1.992311 10.817546 2.789944 3 9 0 2.392328 9.343754 -0.040615 4 8 0 1.083740 8.428028 4.481593 5 7 0 1.110677 11.215303 5.090259 6 7 0 2.126703 10.941881 5.936919 7 7 0 2.679290 12.653619 4.564464 8 7 0 -0.489481 7.380059 6.492418 9 7 0 3.766425 4.199184 11.971755 10 6 0 3.039809 11.829194 5.581819 11 6 0 1.457604 12.233510 4.281790 12 6 0 -0.109579 10.439130 5.114534 13 6 0 -0.053057 9.196328 4.183066 14 6 0 -1.352615 8.344855 4.380028 15 6 0 -1.370223 7.119800 3.456185 16 6 0 -1.475516 7.895922 5.810562 17 6 0 -2.183672 7.277718 8.054573 18 6 0 -0.864120 7.030263 7.772277 19 6 0 2.981146 4.681228 11.261767 20 6 0 0.123519 6.433291 8.681887 21 6 0 -0.110656 6.362387 10.063647 22 6 0 0.819970 5.786427 10.912738 23 6 0 2.016240 5.273106 10.389650 24 6 0 2.265785 5.345130 9.011980 25 6 0 1.325322 5.920501 8.171770 26 6 0 0.072416 9.645730 2.731196 27 6 0 1.188940 9.284085 1.975299 28 6 0 1.303903 9.708462 0.660226 29 6 0 0.340397 10.492300 0.044442 30 6 0 -0.778138 10.860164 0.785753 31 6 0 -0.891001 10.436039 2.100112 32 1 0 3.998007 11.886362 6.081037 33 1 0 0.798206 12.634438 3.524738 34 1 0 0.897261 7.979433 5.330462 35 1 0 -2.210775 8.980019 4.144361 36 1 0 -2.733865 7.070141 8.961170 37 1 0 -1.020730 6.775695 10.485745 38 1 0 0.630762 5.739073 11.979695 39 1 0 3.190659 4.948057 8.607396 40 1 0 1.513759 5.969332 7.105198 41 1 0 1.961276 8.671031 2.422527 42 1 0 0.463677 10.805044 -0.986291 43 1 0 -1.564407 11.471548 0.356840 44 1 0 -0.941926 11.087654 4.836918 45 1 0 -0.251064 10.115325 6.147009 46 1 0 -0.490828 6.496989 3.635825 47 1 0 -2.265873 6.520281 3.637769 48 1 0 -1.371847 7.427837 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928097 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447380 3.883065 5.609918 2.853086 0.000000 6 N 5.940220 5.185092 6.193180 3.086292 1.350519 7 N 7.633308 5.323903 5.678407 4.517551 2.192204 8 N 2.556038 5.270970 7.405500 2.759833 4.385847 9 N 9.349135 12.699268 13.139702 9.010130 10.180074 10 C 7.220190 5.842964 6.181295 4.074878 2.083277 11 C 6.595767 4.016525 5.282763 3.829019 1.345632 12 C 4.088681 3.015228 5.833948 2.422634 1.446395 13 C 4.036799 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715509 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234041 7.161893 2.932420 4.269136 17 C 1.714592 6.346914 9.525773 4.976483 5.928277 18 C 2.543190 6.359243 8.774849 4.071426 5.348608 19 C 8.188744 11.582808 12.240493 7.975551 9.180430 20 C 3.982807 7.642868 9.471025 4.747996 6.061511 21 C 4.699172 8.734748 10.828184 6.070649 7.055284 22 C 6.073735 9.959963 11.623374 6.957532 7.966082 23 C 6.764583 10.225695 11.202770 6.762265 8.013320 24 C 6.297176 9.316247 9.897196 5.605881 7.153538 25 C 4.981850 7.996987 8.961051 4.468049 6.129985 26 C 5.268145 2.374805 3.627136 2.359971 3.017734 27 C 6.424998 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844373 3.617332 2.353043 4.949958 5.155223 30 C 6.932238 2.343675 3.610296 4.800116 4.714077 31 C 5.611857 1.354363 4.068912 3.688246 3.681704 32 H 8.008389 6.917916 6.820387 4.797004 3.125481 33 H 6.775802 3.409986 5.107012 4.323307 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251784 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448536 7.257891 10.605625 6.040246 6.851775 37 H 4.423351 8.746764 11.359936 6.573343 7.305087 38 H 6.769946 10.822335 12.672201 7.978546 8.813838 39 H 7.122432 9.754837 9.733837 5.794097 7.481641 40 H 4.926477 7.376931 7.951178 3.621243 5.634062 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877830 4.504662 2.597954 5.994367 6.124653 43 H 7.374778 2.555546 4.510125 5.769686 5.443068 44 H 4.150125 2.316543 6.160257 3.362021 2.072114 45 H 3.497720 3.846419 6.772705 2.720714 2.044753 46 H 4.208346 4.651579 5.471094 2.631255 5.190634 47 H 3.463411 4.388636 6.572772 3.946067 5.962721 48 H 4.611389 3.467150 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454163 6.447368 0.000000 9 N 9.196298 11.292798 7.632421 0.000000 10 C 1.321811 1.358183 5.751511 9.978793 0.000000 11 C 2.203509 1.322465 5.677499 11.358548 2.087323 12 C 2.435165 3.603377 3.376507 10.048971 3.474087 13 C 3.297621 4.423126 2.970253 10.011173 4.295848 14 C 4.612385 5.903873 2.477503 10.051143 5.733960 15 C 5.743764 6.946221 3.172089 10.364849 6.793018 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040685 8.045469 2.306748 7.760499 7.356303 18 C 5.254932 7.380241 1.378678 6.862403 6.562660 19 C 8.263162 10.416525 6.486573 1.163234 9.130096 20 C 5.645793 7.885278 2.462908 5.393072 6.872477 21 C 6.558004 8.809337 3.732672 4.832399 7.739392 22 C 7.283202 9.534987 4.877864 3.510335 8.358314 23 C 7.209301 9.425731 5.089825 2.592202 8.194219 24 C 6.387407 8.565361 4.252132 3.510752 7.376192 25 C 5.554370 7.757627 2.871245 4.833405 6.675326 26 C 4.022034 4.382243 4.426712 11.344536 4.658217 27 C 4.395693 4.503185 5.181388 11.507771 4.786469 28 C 5.481041 5.080228 6.530861 12.820563 5.633201 29 C 6.173677 5.529224 7.207713 13.914085 6.303702 30 C 5.914329 5.426688 6.690327 13.789429 6.206286 31 C 4.907494 4.872131 5.365872 12.571369 5.432718 32 H 2.101094 2.151207 6.372876 9.687461 1.081956 33 H 3.232378 2.149389 6.170393 12.301054 3.147187 34 H 3.264263 5.060672 1.905897 8.162668 4.412976 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910975 8.933560 3.350827 7.717498 8.209988 37 H 6.924974 9.126978 4.073591 5.635911 8.128612 38 H 8.113087 10.343745 5.835923 3.493380 9.155648 39 H 6.647509 8.716794 4.891953 3.494457 7.518439 40 H 5.144590 7.245238 2.525593 5.647240 6.243996 41 H 4.187490 4.578695 4.923091 10.697838 4.595471 42 H 7.121461 6.255961 8.280707 14.914975 7.129194 43 H 6.711342 6.091826 7.452587 14.704125 6.973314 44 H 3.263087 3.954704 4.085541 10.978410 4.118127 45 H 2.526086 4.187405 2.767278 9.223265 3.753217 46 H 5.648324 6.986853 2.989973 9.638041 6.684662 47 H 6.643143 7.932920 3.470418 10.546631 7.753331 48 H 6.086297 6.954976 4.179107 11.326749 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393569 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901547 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969537 2.522537 1.504352 2.481238 17 C 7.214753 4.789595 4.817588 3.915574 4.672452 18 C 6.681892 4.387859 4.269907 3.670713 4.346586 19 C 10.396067 8.971872 8.927515 8.919751 9.263269 20 C 7.401565 5.369086 5.282513 4.933461 5.478186 21 C 8.388051 6.411985 6.528076 6.146231 6.768954 22 C 9.270433 7.492054 7.594609 7.344520 7.885113 23 C 9.277136 7.683343 7.628588 7.543234 7.934189 24 C 8.395096 6.839684 6.597513 6.598951 6.872909 25 C 7.416436 5.641245 5.342353 5.236998 5.562466 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753823 3.588187 2.534659 3.622759 3.664215 28 C 4.417603 4.729976 3.809727 4.770057 4.655052 29 C 4.715409 5.090299 4.354601 5.125926 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614696 32 H 3.132323 4.461039 5.220124 6.638136 7.643811 33 H 1.081054 2.858479 3.602588 4.874225 5.926045 34 H 4.417111 2.666545 1.923658 2.469575 3.064860 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131752 5.747484 5.876877 4.951727 5.671582 37 H 8.626642 6.565125 6.820530 6.312859 7.046649 38 H 10.105400 8.352788 8.556147 8.275193 8.863440 39 H 8.648247 7.296818 6.938603 7.074618 7.214783 40 H 6.871295 5.155294 4.626799 4.613648 4.791265 41 H 4.049914 3.829036 2.726348 3.862651 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716413 1.091080 2.189686 2.810757 4.223000 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092728 4.227578 2.788826 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722637 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944613 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289685 6.762625 27 C 4.871917 7.235855 6.549789 10.518402 7.364813 28 C 6.126699 8.529248 7.902806 11.852379 8.744547 29 C 6.579275 8.992589 8.553128 12.906219 9.546101 30 C 5.875524 8.224670 7.967877 12.730213 9.097204 31 C 4.534457 6.863060 6.616154 11.491183 7.769878 32 H 6.779102 7.959121 7.076883 8.932409 7.177190 33 H 5.731347 7.622693 7.225766 11.308421 8.093553 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741361 2.729879 4.583013 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784651 4.035366 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751452 6.896696 42 H 7.643342 10.059210 9.629357 13.923134 10.616100 43 H 6.521970 8.787878 8.672031 13.626735 9.876210 44 H 3.379328 5.139148 5.008473 9.884911 6.130420 45 H 2.556996 3.927567 3.540472 8.132486 4.485899 46 H 2.766967 4.795894 4.187358 8.573597 5.083721 47 H 2.690368 4.482034 4.395355 9.436030 5.582104 48 H 3.436368 5.706804 5.403095 10.241342 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036087 9.076932 9.030516 7.921760 6.711703 27 C 8.697508 9.604560 9.358082 8.135715 7.051848 28 C 10.080750 10.987745 10.716413 9.471836 8.412634 29 C 10.846386 11.853062 11.707765 10.517472 9.376827 30 C 10.332224 11.439081 11.456815 10.361076 9.131159 31 C 8.978946 10.109831 10.189425 9.146397 7.884618 32 H 7.953402 8.405621 8.137979 7.374195 6.863375 33 H 9.106151 10.073642 10.139025 9.241084 8.182280 34 H 5.102330 5.998087 5.845657 4.729269 3.534893 35 H 6.804443 8.074365 8.403125 7.546240 6.171277 36 H 2.932165 4.252797 5.275736 5.289115 4.292064 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246784 9.039203 8.661638 7.387505 6.404971 42 H 11.923430 12.918991 12.744600 11.533589 10.414954 43 H 11.065216 12.224272 12.324731 11.274521 10.011883 44 H 7.094917 8.253658 8.566945 7.790837 6.554474 45 H 5.426261 6.526764 6.825523 6.107156 4.917439 46 H 6.440461 7.428092 7.307355 6.150507 4.919912 47 H 6.779513 7.936381 8.091961 7.127345 5.814945 48 H 7.831841 8.934887 8.934870 7.822097 6.539886 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194581 7.204490 33 H 3.176295 3.711914 4.125833 4.112275 3.624217 34 H 3.195795 3.611692 4.996599 5.879337 5.635598 35 H 2.766437 4.044176 5.002279 5.060120 4.107024 36 H 7.302154 8.312180 9.600519 10.033458 9.220986 37 H 8.340570 9.143433 10.514080 11.166317 10.527658 38 H 10.055270 10.628576 12.014139 12.850204 12.390113 39 H 8.143790 8.172682 9.454037 10.591827 10.577451 40 H 5.892814 6.116286 7.454045 8.466893 8.313146 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324180 3.653337 4.731681 5.436127 5.219459 47 H 4.007231 4.726325 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044015 4.993949 0.000000 35 H 2.835622 7.123659 4.774168 3.473888 0.000000 36 H 7.861268 8.764089 8.543519 5.214779 5.207965 37 H 9.150617 8.408811 9.278417 5.630685 6.818240 38 H 11.044610 9.160877 10.911480 7.021576 8.942624 39 H 9.440479 7.427946 9.520384 5.018686 8.083990 40 H 7.126375 6.498587 7.599693 2.751410 5.630536 41 H 3.369672 5.279329 4.275067 3.172778 4.523959 42 H 3.390752 7.975453 4.879342 6.933501 6.066877 43 H 2.136528 7.992430 4.119445 6.556798 4.579391 44 H 2.813770 5.156424 2.672530 3.645166 2.555726 45 H 4.109714 4.603861 3.784601 2.558796 3.023241 46 H 4.246725 7.427923 6.272339 2.645038 3.063049 47 H 4.425813 8.602358 6.839902 3.872951 2.511968 48 H 3.061889 7.887105 5.750249 3.740996 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312111 0.000000 38 H 4.712107 2.456400 0.000000 39 H 6.303045 4.960268 4.307108 0.000000 40 H 4.764317 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803417 10.084944 7.322877 5.424652 42 H 11.096204 12.249356 13.921521 11.566311 9.484669 43 H 9.735220 11.177716 13.144230 11.542888 9.235248 44 H 6.030000 7.106929 9.060901 8.305987 6.113321 45 H 4.832902 5.529028 7.345027 6.678295 4.606732 46 H 5.806808 6.876037 8.452962 6.377230 4.041452 47 H 5.372146 6.964940 8.865016 7.546047 5.158703 48 H 6.702959 8.111826 9.923885 8.087072 5.702585 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483072 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494476 6.390178 6.053970 4.766584 4.410883 47 H 4.896052 6.869611 5.980936 4.904252 4.824943 48 H 3.557451 5.127820 4.538185 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1526407676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000021 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3334 1992. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2295 2093. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000026 0.000000807 0.000000387 2 9 0.000000350 0.000001128 0.000000693 3 9 -0.000000492 0.000000266 -0.000000167 4 8 -0.000000146 -0.000000098 -0.000000094 5 7 0.000000861 -0.000000162 0.000000425 6 7 0.000000661 -0.000000536 0.000000014 7 7 0.000001269 -0.000000452 0.000000296 8 7 -0.000000217 0.000000079 -0.000000053 9 7 -0.000000417 -0.000002093 -0.000001204 10 6 0.000001005 -0.000000938 0.000000267 11 6 0.000000779 -0.000000339 0.000000457 12 6 0.000000600 0.000000250 0.000000389 13 6 -0.000000018 0.000000362 0.000000163 14 6 -0.000000206 0.000000674 0.000000176 15 6 -0.000000715 0.000000851 -0.000000004 16 6 -0.000000079 0.000000449 0.000000258 17 6 -0.000000015 0.000000337 0.000000176 18 6 -0.000000081 0.000000024 -0.000000231 19 6 -0.000000332 -0.000001753 -0.000000977 20 6 -0.000000188 -0.000000457 -0.000000374 21 6 -0.000000000 -0.000000633 -0.000000244 22 6 -0.000000067 -0.000001052 -0.000000496 23 6 -0.000000302 -0.000001308 -0.000000813 24 6 -0.000000452 -0.000001159 -0.000000757 25 6 -0.000000406 -0.000000729 -0.000000564 26 6 -0.000000057 0.000000513 0.000000215 27 6 -0.000000270 0.000000311 0.000000031 28 6 -0.000000340 0.000000511 0.000000045 29 6 -0.000000168 0.000000876 0.000000319 30 6 0.000000047 0.000001093 0.000000564 31 6 0.000000106 0.000000924 0.000000486 32 1 0.000001131 -0.000001188 0.000000052 33 1 0.000000975 0.000000209 0.000000575 34 1 -0.000000187 -0.000000134 -0.000000175 35 1 -0.000000048 0.000000986 0.000000429 36 1 0.000000012 0.000000358 0.000000197 37 1 0.000000157 -0.000000432 -0.000000085 38 1 0.000000063 -0.000001170 -0.000000504 39 1 -0.000000642 -0.000001363 -0.000000981 40 1 -0.000000528 -0.000000620 -0.000000565 41 1 -0.000000376 0.000000003 -0.000000202 42 1 -0.000000214 0.000001017 0.000000354 43 1 0.000000185 0.000001406 0.000000743 44 1 0.000000703 0.000000492 0.000000611 45 1 0.000000573 0.000000051 0.000000295 46 1 -0.000000868 0.000000549 -0.000000213 47 1 -0.000000860 0.000001083 0.000000034 48 1 -0.000000759 0.000001008 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000032 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 109 DE= -4.55D-13 DEPred=-7.37D-12 R= 6.17D-02 Trust test= 6.17D-02 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 Eigenvalues --- 0.00188 0.00252 0.00307 0.00403 0.00513 Eigenvalues --- 0.00804 0.00944 0.01193 0.01430 0.01626 Eigenvalues --- 0.01799 0.01922 0.02040 0.02069 0.02078 Eigenvalues --- 0.02128 0.02141 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02246 0.02253 0.02267 0.02299 0.02400 Eigenvalues --- 0.02486 0.02505 0.03108 0.04625 0.04660 Eigenvalues --- 0.04888 0.05121 0.05460 0.05541 0.05582 Eigenvalues --- 0.05736 0.06008 0.06618 0.06714 0.07166 Eigenvalues --- 0.07409 0.08497 0.08565 0.09882 0.12627 Eigenvalues --- 0.15054 0.15577 0.15813 0.15904 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16007 0.16015 Eigenvalues --- 0.16019 0.16118 0.16185 0.16909 0.18459 Eigenvalues --- 0.18949 0.19282 0.20821 0.22014 0.22113 Eigenvalues --- 0.22386 0.22976 0.23104 0.23384 0.23885 Eigenvalues --- 0.24010 0.24578 0.24773 0.24859 0.24972 Eigenvalues --- 0.25086 0.25136 0.25810 0.26200 0.26746 Eigenvalues --- 0.27486 0.29438 0.29473 0.29593 0.31189 Eigenvalues --- 0.32564 0.33463 0.34441 0.34490 0.34519 Eigenvalues --- 0.34601 0.34696 0.34800 0.35327 0.35366 Eigenvalues --- 0.35415 0.35447 0.35477 0.35492 0.35617 Eigenvalues --- 0.35692 0.35962 0.36038 0.36378 0.37017 Eigenvalues --- 0.39836 0.40360 0.41010 0.41809 0.42334 Eigenvalues --- 0.42890 0.44244 0.45365 0.45717 0.46549 Eigenvalues --- 0.46796 0.46816 0.47464 0.47532 0.47916 Eigenvalues --- 0.48045 0.48526 0.49158 0.50540 0.51359 Eigenvalues --- 0.52226 0.53664 0.54123 0.56099 0.59276 Eigenvalues --- 0.63605 0.67559 1.26063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.88786846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87585784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 -0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20480 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11671 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55339 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58366 -0.00000 0.00000 -0.00002 -0.00002 2.58365 D16 0.54528 -0.00000 0.00000 -0.00002 -0.00002 0.54526 D17 1.55610 -0.00000 0.00000 -0.00002 -0.00002 1.55609 D18 -0.59003 -0.00000 0.00000 -0.00002 -0.00002 -0.59005 D19 -2.62841 -0.00000 0.00000 -0.00002 -0.00002 -2.62843 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 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0.00076 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.340631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979814 6.699719 2 9 0 -1.992313 10.817549 2.789941 3 9 0 2.392319 9.343741 -0.040619 4 8 0 1.083737 8.428034 4.481594 5 7 0 1.110683 11.215302 5.090258 6 7 0 2.126694 10.941885 5.936937 7 7 0 2.679315 12.653596 4.564461 8 7 0 -0.489481 7.380067 6.492421 9 7 0 3.766431 4.199188 11.971752 10 6 0 3.039813 11.829185 5.581836 11 6 0 1.457629 12.233492 4.281777 12 6 0 -0.109580 10.439138 5.114530 13 6 0 -0.053060 9.196333 4.183065 14 6 0 -1.352618 8.344862 4.380032 15 6 0 -1.370231 7.119806 3.456190 16 6 0 -1.475517 7.895929 5.810566 17 6 0 -2.183673 7.277719 8.054575 18 6 0 -0.864120 7.030266 7.772279 19 6 0 2.981151 4.681232 11.261764 20 6 0 0.123520 6.433294 8.681888 21 6 0 -0.110671 6.362353 10.063643 22 6 0 0.819957 5.786394 10.912733 23 6 0 2.016244 5.273109 10.389649 24 6 0 2.265804 5.345168 9.011984 25 6 0 1.325339 5.920538 8.171775 26 6 0 0.072412 9.645730 2.731194 27 6 0 1.188935 9.284081 1.975296 28 6 0 1.303896 9.708453 0.660222 29 6 0 0.340390 10.492291 0.044437 30 6 0 -0.778143 10.860159 0.785748 31 6 0 -0.891005 10.436039 2.100109 32 1 0 3.998004 11.886353 6.081066 33 1 0 0.798245 12.634413 3.524710 34 1 0 0.897258 7.979440 5.330464 35 1 0 -2.210778 8.980027 4.144366 36 1 0 -2.733866 7.070140 8.961171 37 1 0 -1.020759 6.775631 10.485740 38 1 0 0.630736 5.739012 11.979687 39 1 0 3.190691 4.948123 8.607402 40 1 0 1.513788 5.969396 7.105206 41 1 0 1.961270 8.671027 2.422525 42 1 0 0.463669 10.805032 -0.986297 43 1 0 -1.564411 11.471544 0.356835 44 1 0 -0.941922 11.087667 4.836909 45 1 0 -0.251071 10.115337 6.147005 46 1 0 -0.490835 6.496994 3.635828 47 1 0 -2.265880 6.520289 3.637777 48 1 0 -1.371857 7.427842 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447384 3.883072 5.609923 2.853079 0.000000 6 N 5.940212 5.185100 6.193205 3.086296 1.350518 7 N 7.633314 5.323918 5.678404 4.517533 2.192204 8 N 2.556038 5.270972 7.405498 2.759832 4.385842 9 N 9.349136 12.699271 13.139699 9.010130 10.180069 10 C 7.220185 5.842976 6.181316 4.074873 2.083277 11 C 6.595777 4.016538 5.282747 3.828999 1.345632 12 C 4.088688 3.015227 5.833948 2.422633 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879155 2.439889 3.848597 15 C 3.715505 3.808435 5.597351 2.963929 5.059466 16 C 1.737145 4.234043 7.161891 2.932419 4.269134 17 C 1.714591 6.346920 9.525772 4.976483 5.928281 18 C 2.543190 6.359247 8.774847 4.071426 5.348608 19 C 8.188745 11.582812 12.240490 7.975551 9.180426 20 C 3.982807 7.642871 9.471023 4.747996 6.061509 21 C 4.699171 8.734763 10.828192 6.070660 7.055308 22 C 6.073734 9.959977 11.623380 6.957542 7.966102 23 C 6.764584 10.225699 11.202767 6.762265 8.013317 24 C 6.297178 9.316240 9.897182 5.605870 7.153511 25 C 4.981852 7.996979 8.961037 4.468035 6.129955 26 C 5.268147 2.374805 3.627136 2.359971 3.017739 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683284 29 C 7.844375 3.617332 2.353043 4.949958 5.155231 30 C 6.932241 2.343675 3.610296 4.800116 4.714085 31 C 5.611860 1.354363 4.068912 3.688246 3.681711 32 H 8.008379 6.917929 6.820420 4.797002 3.125481 33 H 6.775821 3.410000 5.106972 4.323281 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251777 35 H 2.846024 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257896 10.605624 6.040246 6.851780 37 H 4.423350 8.746790 11.359953 6.573363 7.305132 38 H 6.769945 10.822354 12.672214 7.978561 8.813871 39 H 7.122435 9.754822 9.733814 5.794077 7.481596 40 H 4.926480 7.376913 7.951153 3.621212 5.634007 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124661 43 H 7.374781 2.555546 4.510125 5.769686 5.443077 44 H 4.150141 2.316541 6.160253 3.362021 2.072115 45 H 3.497722 3.846414 6.772707 2.720716 2.044752 46 H 4.208342 4.651576 5.471089 2.631258 5.190632 47 H 3.463405 4.388634 6.572770 3.946068 5.962720 48 H 4.611385 3.467146 4.882058 3.366144 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454153 6.447356 0.000000 9 N 9.196287 11.292776 7.632421 0.000000 10 C 1.321811 1.358183 5.751498 9.978770 0.000000 11 C 2.203508 1.322465 5.677492 11.358535 2.087324 12 C 2.435165 3.603378 3.376511 10.048977 3.474086 13 C 3.297626 4.423121 2.970254 10.011175 4.295850 14 C 4.612384 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946216 3.172090 10.364850 6.793019 16 C 4.719082 6.438229 1.305107 8.894050 5.992580 17 C 6.040676 8.045471 2.306748 7.760500 7.356295 18 C 5.254922 7.380234 1.378678 6.862404 6.562648 19 C 8.263151 10.416504 6.486574 1.163234 9.130075 20 C 5.645782 7.885268 2.462908 5.393073 6.872461 21 C 6.558019 8.809356 3.732676 4.832399 7.739405 22 C 7.283214 9.535000 4.877867 3.510335 8.358322 23 C 7.209290 9.425713 5.089825 2.592202 8.194199 24 C 6.387371 8.565312 4.252130 3.510752 7.376143 25 C 5.554331 7.757579 2.871242 4.833405 6.675276 26 C 4.022049 4.382245 4.426712 11.344537 4.658229 27 C 4.395714 4.503181 5.181386 11.507770 4.786484 28 C 5.481064 5.080229 6.530860 12.820562 5.633222 29 C 6.173699 5.529234 7.207712 13.914085 6.303725 30 C 5.914347 5.426703 6.690327 13.789430 6.206307 31 C 4.907507 4.872143 5.365872 12.571370 5.432734 32 H 2.101094 2.151207 6.372860 9.687431 1.081956 33 H 3.232378 2.149390 6.170389 12.301044 3.147187 34 H 3.264261 5.060654 1.905895 8.162669 4.412965 35 H 5.086832 6.130628 3.322062 10.947667 6.144325 36 H 6.910965 8.933564 3.350827 7.717501 8.209980 37 H 6.925009 9.127024 4.073598 5.635910 8.128649 38 H 8.113113 10.343777 5.835926 3.493380 9.155673 39 H 6.647455 8.716719 4.891949 3.494457 7.518366 40 H 5.144526 7.245161 2.525586 5.647239 6.243919 41 H 4.187511 4.578682 4.923089 10.697835 4.595482 42 H 7.121484 6.255973 8.280706 14.914974 7.129219 43 H 6.711358 6.091846 7.452588 14.704127 6.973336 44 H 3.263083 3.954708 4.085550 10.978420 4.118127 45 H 2.526079 4.187406 2.767282 9.223276 3.753213 46 H 5.648329 6.986842 2.989974 9.638043 6.684660 47 H 6.643143 7.932916 3.470418 10.546631 7.753330 48 H 6.086305 6.954974 4.179108 11.326750 6.993505 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393561 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564226 1.534457 0.000000 16 C 5.454814 2.969539 2.522537 1.504352 2.481238 17 C 7.214761 4.789604 4.817591 3.915574 4.672448 18 C 6.681892 4.387866 4.269909 3.670713 4.346584 19 C 10.396056 8.971878 8.927517 8.919752 9.263270 20 C 7.401562 5.369094 5.282516 4.933462 5.478185 21 C 8.388075 6.412012 6.528090 6.146236 6.768949 22 C 9.270452 7.492078 7.594621 7.344524 7.885109 23 C 9.277127 7.683350 7.628591 7.543235 7.934190 24 C 8.395059 6.839673 6.597504 6.598949 6.872913 25 C 7.416399 5.641231 5.342343 5.236995 5.562471 26 C 3.319585 2.518513 1.525002 2.538038 2.997854 27 C 3.753809 3.588187 2.534659 3.622758 3.664213 28 C 4.417592 4.729976 3.809727 4.770056 4.655050 29 C 4.715406 5.090298 4.354601 5.125925 5.093126 30 C 4.371149 4.400294 3.851730 4.424434 4.633796 31 C 3.675132 3.114059 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220127 6.638134 7.643814 33 H 1.081054 2.858480 3.602575 4.874222 5.926034 34 H 4.417094 2.666546 1.923658 2.469574 3.064862 35 H 4.905215 2.735920 2.168879 1.093349 2.154189 36 H 8.131763 5.747493 5.876879 4.951727 5.671577 37 H 8.626692 6.565168 6.820554 6.312867 7.046642 38 H 10.105436 8.352822 8.556165 8.275198 8.863434 39 H 8.648187 7.296794 6.938586 7.074613 7.214791 40 H 6.871230 5.155260 4.626774 4.613642 4.791276 41 H 4.049893 3.829037 2.726348 3.862650 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056382 43 H 5.011833 5.081147 4.701149 5.099716 5.346150 44 H 2.716419 1.091080 2.189687 2.810762 4.223003 45 H 3.299290 1.091271 2.177346 2.733163 4.179259 46 H 6.092715 4.227579 2.788826 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028463 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247863 5.755891 10.289686 6.762627 27 C 4.871916 7.235855 6.549788 10.518401 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906218 9.546101 30 C 5.875525 8.224673 7.967878 12.730214 9.097206 31 C 4.534458 6.863064 6.616156 11.491184 7.769880 32 H 6.779091 7.959106 7.076866 8.932379 7.177169 33 H 5.731350 7.622709 7.225771 11.308413 8.093555 34 H 2.422299 4.171969 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828988 2.741354 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883572 4.634031 2.675963 3.408639 40 H 3.784648 4.035372 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751450 6.896694 42 H 7.643342 10.059211 9.629358 13.923133 10.616101 43 H 6.521971 8.787881 8.672033 13.626737 9.876213 44 H 3.379338 5.139166 5.008488 9.884922 6.130434 45 H 2.556996 3.927575 3.540481 8.132498 4.485910 46 H 2.766967 4.795890 4.187356 8.573598 5.083720 47 H 2.690367 4.482027 4.395352 9.436029 5.582102 48 H 3.436368 5.706801 5.403094 10.241343 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036100 9.076943 9.030517 7.921750 6.711692 27 C 8.697518 9.604569 9.358081 8.135703 7.051835 28 C 10.080760 10.987754 10.716411 9.471824 8.412621 29 C 10.846397 11.853072 11.707765 10.517461 9.376816 30 C 10.332237 11.439093 11.456817 10.361066 9.131149 31 C 8.978959 10.109843 10.189427 9.146388 7.884609 32 H 7.953408 8.405623 8.137952 7.374137 6.863319 33 H 9.106180 10.073665 10.139020 9.241050 8.182247 34 H 5.102340 5.998096 5.845657 4.729259 3.534880 35 H 6.804448 8.074369 8.403125 7.546237 6.171274 36 H 2.932160 4.252794 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246793 9.039211 8.661635 7.387492 6.404957 42 H 11.923440 12.919001 12.744599 11.533578 10.414943 43 H 11.065230 12.224284 12.324733 11.274513 10.011873 44 H 7.094950 8.253687 8.566957 7.790831 6.554466 45 H 5.426293 6.526792 6.825535 6.107150 4.917428 46 H 6.440455 7.428087 7.307356 6.150514 4.919920 47 H 6.779501 7.936371 8.091961 7.127354 5.814955 48 H 7.831838 8.934885 8.934871 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626038 5.614271 6.433274 7.194611 7.204516 33 H 3.176276 3.711879 4.125799 4.112252 3.624209 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766438 4.044177 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340593 9.143453 10.514099 11.166338 10.527682 38 H 10.055287 10.628590 12.014154 12.850220 12.390131 39 H 8.143771 8.172661 9.454016 10.591807 10.577433 40 H 5.892790 6.116260 7.454020 8.466870 8.313125 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746286 3.997787 4.938688 4.996657 4.060848 45 H 3.463082 4.490853 5.717365 6.142740 5.438349 46 H 3.324177 3.653334 4.731677 5.436122 5.219455 47 H 4.007230 4.726324 5.636802 5.956638 5.402028 48 H 2.666369 3.192232 3.926181 4.231803 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469454 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044006 4.993929 0.000000 35 H 2.835624 7.123659 4.774174 3.473887 0.000000 36 H 7.861271 8.764073 8.543539 5.214779 5.207964 37 H 9.150641 8.408841 9.278473 5.630703 6.818250 38 H 11.044628 9.160896 10.911520 7.021589 8.942630 39 H 9.440462 7.427864 9.520327 5.018669 8.083985 40 H 7.126354 6.498505 7.599632 2.751380 5.630530 41 H 3.369672 5.279349 4.275029 3.172778 4.523959 42 H 3.390752 7.975487 4.879319 6.933501 6.066879 43 H 2.136528 7.992456 4.119447 6.556797 4.579393 44 H 2.813767 5.156422 2.672541 3.645168 2.555730 45 H 4.109711 4.603856 3.784606 2.558799 3.023233 46 H 4.246722 7.427924 6.272320 2.645041 3.063049 47 H 4.425811 8.602357 6.839896 3.872952 2.511968 48 H 3.061886 7.887114 5.750235 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312095 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303054 4.960268 4.307108 0.000000 40 H 4.764327 4.301391 4.959176 2.472164 0.000000 41 H 8.207376 8.803434 10.084957 7.322854 5.424624 42 H 11.096205 12.249377 13.921537 11.566291 9.484647 43 H 9.735223 11.177740 13.144249 11.542871 9.235228 44 H 6.030018 7.106980 9.060940 8.305968 6.113295 45 H 4.832910 5.529076 7.345065 6.678277 4.606702 46 H 5.806803 6.876028 8.452954 6.377240 4.041467 47 H 5.372139 6.964922 8.865001 7.546062 5.158725 48 H 6.702955 8.111822 9.923881 8.087078 5.702593 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483070 5.997107 4.539374 0.000000 45 H 4.566424 7.202119 6.090174 1.771737 0.000000 46 H 3.494473 6.390173 6.053966 4.766587 4.410885 47 H 4.896051 6.869608 5.980933 4.904256 4.824940 48 H 3.557452 5.127817 4.538181 4.413581 4.739239 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527054415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000024 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2798 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1364 734. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000015 0.000000781 0.000000372 2 9 0.000000305 0.000001142 0.000000693 3 9 -0.000000536 0.000000289 -0.000000158 4 8 -0.000000160 -0.000000039 -0.000000244 5 7 0.000000714 -0.000000138 0.000000207 6 7 0.000000935 -0.000000671 0.000000284 7 7 0.000000964 -0.000000614 0.000000270 8 7 -0.000000254 0.000000089 -0.000000088 9 7 -0.000000414 -0.000002096 -0.000001200 10 6 0.000000993 -0.000000859 0.000000150 11 6 0.000001063 0.000000000 0.000000526 12 6 0.000000511 0.000000077 0.000000331 13 6 0.000000086 0.000000393 0.000000149 14 6 -0.000000213 0.000000644 0.000000237 15 6 -0.000000685 0.000000843 0.000000034 16 6 -0.000000150 0.000000512 0.000000041 17 6 0.000000009 0.000000357 0.000000099 18 6 -0.000000129 -0.000000082 0.000000118 19 6 -0.000000277 -0.000001788 -0.000000939 20 6 -0.000000180 -0.000000456 -0.000000263 21 6 -0.000000005 -0.000000598 -0.000000415 22 6 -0.000000069 -0.000001016 -0.000000535 23 6 -0.000000355 -0.000001290 -0.000000748 24 6 -0.000000497 -0.000001159 -0.000000873 25 6 -0.000000449 -0.000000744 -0.000000519 26 6 -0.000000002 0.000000517 0.000000229 27 6 -0.000000242 0.000000309 -0.000000018 28 6 -0.000000314 0.000000466 0.000000109 29 6 -0.000000132 0.000000895 0.000000301 30 6 0.000000052 0.000001105 0.000000523 31 6 0.000000071 0.000000937 0.000000496 32 1 0.000001098 -0.000001213 0.000000020 33 1 0.000000990 0.000000156 0.000000648 34 1 -0.000000199 -0.000000193 -0.000000067 35 1 -0.000000048 0.000001003 0.000000427 36 1 0.000000084 0.000000346 0.000000193 37 1 0.000000191 -0.000000391 -0.000000094 38 1 0.000000089 -0.000001147 -0.000000482 39 1 -0.000000636 -0.000001401 -0.000000969 40 1 -0.000000550 -0.000000640 -0.000000598 41 1 -0.000000388 0.000000012 -0.000000207 42 1 -0.000000208 0.000001010 0.000000357 43 1 0.000000169 0.000001411 0.000000750 44 1 0.000000673 0.000000493 0.000000571 45 1 0.000000575 0.000000090 0.000000399 46 1 -0.000000870 0.000000555 -0.000000220 47 1 -0.000000868 0.000001079 0.000000036 48 1 -0.000000758 0.000001026 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000037 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= -2.55D-11 DEPred=-9.34D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 Eigenvalues --- 0.00186 0.00263 0.00304 0.00402 0.00496 Eigenvalues --- 0.00810 0.00945 0.01202 0.01427 0.01628 Eigenvalues --- 0.01799 0.01923 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02246 0.02254 0.02267 0.02299 0.02401 Eigenvalues --- 0.02485 0.02508 0.03111 0.04623 0.04660 Eigenvalues --- 0.04907 0.05125 0.05454 0.05540 0.05583 Eigenvalues --- 0.05725 0.06031 0.06633 0.06716 0.07167 Eigenvalues --- 0.07408 0.08499 0.08564 0.09893 0.12624 Eigenvalues --- 0.15050 0.15578 0.15822 0.15902 0.15957 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16015 Eigenvalues --- 0.16019 0.16117 0.16182 0.16901 0.18495 Eigenvalues --- 0.18935 0.19279 0.20847 0.22017 0.22150 Eigenvalues --- 0.22449 0.22976 0.23103 0.23381 0.23888 Eigenvalues --- 0.24007 0.24586 0.24778 0.24863 0.24971 Eigenvalues --- 0.25087 0.25134 0.25809 0.26212 0.26731 Eigenvalues --- 0.27492 0.29431 0.29473 0.29590 0.31178 Eigenvalues --- 0.32568 0.33457 0.34443 0.34493 0.34520 Eigenvalues --- 0.34615 0.34700 0.34801 0.35328 0.35372 Eigenvalues --- 0.35416 0.35447 0.35477 0.35492 0.35626 Eigenvalues --- 0.35694 0.35963 0.36036 0.36376 0.37035 Eigenvalues --- 0.39846 0.40369 0.41029 0.41817 0.42338 Eigenvalues --- 0.42900 0.44268 0.45363 0.45750 0.46555 Eigenvalues --- 0.46786 0.46815 0.47459 0.47520 0.47911 Eigenvalues --- 0.48043 0.48534 0.49156 0.50529 0.51432 Eigenvalues --- 0.52273 0.53674 0.54128 0.56087 0.59264 Eigenvalues --- 0.63549 0.67604 1.26070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.62284749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85673021D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14613 A14 2.20850 -0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.219090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965496 7.979813 6.699716 2 9 0 -1.992311 10.817545 2.789943 3 9 0 2.392329 9.343755 -0.040614 4 8 0 1.083741 8.428029 4.481594 5 7 0 1.110676 11.215304 5.090258 6 7 0 2.126702 10.941882 5.936918 7 7 0 2.679286 12.653623 4.564465 8 7 0 -0.489481 7.380058 6.492417 9 7 0 3.766423 4.199180 11.971755 10 6 0 3.039807 11.829197 5.581819 11 6 0 1.457601 12.233512 4.281791 12 6 0 -0.109580 10.439130 5.114534 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352614 8.344855 4.380028 15 6 0 -1.370222 7.119799 3.456185 16 6 0 -1.475515 7.895921 5.810562 17 6 0 -2.183671 7.277720 8.054574 18 6 0 -0.864120 7.030263 7.772277 19 6 0 2.981145 4.681225 11.261766 20 6 0 0.123520 6.433291 8.681887 21 6 0 -0.110653 6.362392 10.063647 22 6 0 0.819972 5.786431 10.912738 23 6 0 2.016240 5.273104 10.389650 24 6 0 2.265782 5.345123 9.011979 25 6 0 1.325319 5.920495 8.171770 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188941 9.284085 1.975299 28 6 0 1.303904 9.708462 0.660226 29 6 0 0.340398 10.492299 0.044442 30 6 0 -0.778138 10.860163 0.785752 31 6 0 -0.891001 10.436039 2.100112 32 1 0 3.998005 11.886366 6.081036 33 1 0 0.798202 12.634440 3.524740 34 1 0 0.897262 7.979433 5.330462 35 1 0 -2.210775 8.980018 4.144361 36 1 0 -2.733863 7.070143 8.961171 37 1 0 -1.020725 6.775704 10.485746 38 1 0 0.630767 5.739081 11.979696 39 1 0 3.190654 4.948045 8.607395 40 1 0 1.513754 5.969323 7.105196 41 1 0 1.961277 8.671032 2.422528 42 1 0 0.463678 10.805043 -0.986291 43 1 0 -1.564407 11.471547 0.356840 44 1 0 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6.346914 9.525773 4.976482 5.928276 18 C 2.543190 6.359243 8.774849 4.071426 5.348608 19 C 8.188744 11.582809 12.240494 7.975552 9.180433 20 C 3.982807 7.642868 9.471026 4.747996 6.061511 21 C 4.699172 8.734746 10.828183 6.070647 7.055282 22 C 6.073735 9.959962 11.623373 6.957531 7.966081 23 C 6.764583 10.225695 11.202770 6.762266 8.013322 24 C 6.297176 9.316249 9.897198 5.605883 7.153544 25 C 4.981850 7.996988 8.961053 4.468052 6.129991 26 C 5.268144 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844373 3.617332 2.353043 4.949958 5.155223 30 C 6.932237 2.343675 3.610296 4.800116 4.714076 31 C 5.611856 1.354363 4.068912 3.688246 3.681703 32 H 8.008387 6.917916 6.820387 4.797004 3.125481 33 H 6.775799 3.409985 5.107015 4.323309 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251785 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448536 7.257890 10.605625 6.040245 6.851774 37 H 4.423351 8.746761 11.359933 6.573340 7.305081 38 H 6.769946 10.822333 12.672199 7.978544 8.813835 39 H 7.122432 9.754840 9.733840 5.794101 7.481650 40 H 4.926476 7.376934 7.951182 3.621248 5.634072 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374777 2.555546 4.510125 5.769686 5.443067 44 H 4.150122 2.316543 6.160257 3.362021 2.072114 45 H 3.497718 3.846419 6.772705 2.720713 2.044753 46 H 4.208347 4.651579 5.471094 2.631255 5.190635 47 H 3.463413 4.388636 6.572772 3.946067 5.962721 48 H 4.611390 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454165 6.447369 0.000000 9 N 9.196302 11.292804 7.632421 0.000000 10 C 1.321811 1.358183 5.751513 9.978798 0.000000 11 C 2.203509 1.322465 5.677500 11.358552 2.087324 12 C 2.435165 3.603377 3.376508 10.048973 3.474087 13 C 3.297621 4.423126 2.970254 10.011174 4.295848 14 C 4.612385 5.903873 2.477503 10.051143 5.733961 15 C 5.743764 6.946222 3.172088 10.364847 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040684 8.045468 2.306748 7.760499 7.356302 18 C 5.254933 7.380241 1.378678 6.862403 6.562661 19 C 8.263166 10.416530 6.486573 1.163234 9.130101 20 C 5.645794 7.885280 2.462908 5.393072 6.872478 21 C 6.558002 8.809334 3.732672 4.832399 7.739389 22 C 7.283201 9.534986 4.877864 3.510335 8.358313 23 C 7.209305 9.425735 5.089825 2.592202 8.194223 24 C 6.387415 8.565369 4.252132 3.510752 7.376201 25 C 5.554377 7.757634 2.871245 4.833405 6.675334 26 C 4.022033 4.382244 4.426713 11.344537 4.658217 27 C 4.395692 4.503187 5.181388 11.507772 4.786469 28 C 5.481040 5.080229 6.530861 12.820564 5.633201 29 C 6.173676 5.529224 7.207713 13.914086 6.303701 30 C 5.914328 5.426688 6.690327 13.789430 6.206286 31 C 4.907493 4.872131 5.365872 12.571370 5.432718 32 H 2.101094 2.151207 6.372878 9.687467 1.081956 33 H 3.232378 2.149389 6.170394 12.301058 3.147187 34 H 3.264264 5.060674 1.905897 8.162669 4.412977 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910974 8.933558 3.350827 7.717498 8.209987 37 H 6.924968 9.126970 4.073591 5.635911 8.128605 38 H 8.113084 10.343741 5.835922 3.493380 9.155644 39 H 6.647520 8.716806 4.891954 3.494457 7.518452 40 H 5.144602 7.245250 2.525594 5.647240 6.244009 41 H 4.187489 4.578697 4.923092 10.697838 4.595472 42 H 7.121460 6.255961 8.280707 14.914976 7.129194 43 H 6.711341 6.091826 7.452587 14.704126 6.973314 44 H 3.263087 3.954704 4.085541 10.978412 4.118127 45 H 2.526086 4.187405 2.767279 9.223267 3.753217 46 H 5.648324 6.986854 2.989972 9.638040 6.684663 47 H 6.643143 7.932921 3.470417 10.546630 7.753331 48 H 6.086297 6.954977 4.179106 11.326747 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214751 4.789593 4.817588 3.915574 4.672453 18 C 6.681892 4.387858 4.269906 3.670713 4.346586 19 C 10.396071 8.971873 8.927516 8.919751 9.263268 20 C 7.401566 5.369086 5.282513 4.933461 5.478186 21 C 8.388048 6.411982 6.528074 6.146231 6.768954 22 C 9.270431 7.492052 7.594608 7.344520 7.885113 23 C 9.277139 7.683345 7.628589 7.543234 7.934188 24 C 8.395103 6.839688 6.597515 6.598951 6.872907 25 C 7.416443 5.641249 5.342356 5.236998 5.562464 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664215 28 C 4.417605 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125926 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675128 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638136 7.643812 33 H 1.081054 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469575 3.064860 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131749 5.747482 5.876876 4.951728 5.671582 37 H 8.626635 6.565119 6.820527 6.312858 7.046650 38 H 10.105396 8.352785 8.556145 8.275192 8.863440 39 H 8.648257 7.296824 6.938606 7.074619 7.214781 40 H 6.871306 5.155301 4.626803 4.613649 4.791262 41 H 4.049916 3.829037 2.726348 3.862651 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.223000 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788826 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289686 6.762625 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852379 8.744547 29 C 6.579275 8.992589 8.553128 12.906219 9.546101 30 C 5.875524 8.224669 7.967876 12.730214 9.097204 31 C 4.534456 6.863060 6.616153 11.491183 7.769878 32 H 6.779102 7.959120 7.076884 8.932414 7.177192 33 H 5.731347 7.622691 7.225765 11.308424 8.093554 34 H 2.422300 4.171970 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741361 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643342 10.059209 9.629357 13.923135 10.616100 43 H 6.521970 8.787877 8.672031 13.626736 9.876210 44 H 3.379327 5.139146 5.008473 9.884912 6.130420 45 H 2.556996 3.927566 3.540471 8.132488 4.485899 46 H 2.766967 4.795894 4.187358 8.573596 5.083721 47 H 2.690368 4.482035 4.395355 9.436028 5.582104 48 H 3.436368 5.706805 5.403095 10.241341 6.526053 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030517 7.921762 6.711705 27 C 8.697507 9.604559 9.358082 8.135717 7.051850 28 C 10.080748 10.987744 10.716413 9.471838 8.412636 29 C 10.846385 11.853061 11.707766 10.517474 9.376829 30 C 10.332222 11.439080 11.456816 10.361078 9.131161 31 C 8.978944 10.109830 10.189425 9.146399 7.884620 32 H 7.953399 8.405620 8.137984 7.374204 6.863384 33 H 9.106148 10.073640 10.139028 9.241090 8.182286 34 H 5.102328 5.998086 5.845657 4.729271 3.534895 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246783 9.039202 8.661638 7.387508 6.404973 42 H 11.923428 12.918990 12.744600 11.533591 10.414956 43 H 11.065215 12.224271 12.324731 11.274523 10.011884 44 H 7.094914 8.253656 8.566946 7.790840 6.554477 45 H 5.426258 6.526762 6.825524 6.107160 4.917443 46 H 6.440461 7.428091 7.307353 6.150505 4.919910 47 H 6.779514 7.936381 8.091960 7.127342 5.814942 48 H 7.831841 8.934887 8.934869 7.822095 6.539884 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614248 6.433244 7.194580 7.204489 33 H 3.176297 3.711916 4.125836 4.112277 3.624218 34 H 3.195795 3.611692 4.996599 5.879337 5.635598 35 H 2.766437 4.044176 5.002279 5.060119 4.107024 36 H 7.302153 8.312180 9.600519 10.033458 9.220986 37 H 8.340567 9.143430 10.514077 11.166314 10.527655 38 H 10.055268 10.628574 12.014137 12.850202 12.390112 39 H 8.143793 8.172686 9.454040 10.591831 10.577454 40 H 5.892818 6.116290 7.454048 8.466896 8.313150 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324180 3.653338 4.731682 5.436127 5.219460 47 H 4.007231 4.726325 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044016 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861267 8.764087 8.543516 5.214779 5.207965 37 H 9.150614 8.408804 9.278410 5.630683 6.818239 38 H 11.044608 9.160873 10.911476 7.021574 8.942623 39 H 9.440482 7.427961 9.520393 5.018690 8.083991 40 H 7.126378 6.498601 7.599702 2.751415 5.630537 41 H 3.369672 5.279329 4.275070 3.172778 4.523959 42 H 3.390752 7.975452 4.879344 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156424 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246725 7.427924 6.272340 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511968 48 H 3.061889 7.887105 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712107 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322880 5.424656 42 H 11.096204 12.249353 13.921519 11.566314 9.484673 43 H 9.735219 11.177713 13.144228 11.542891 9.235251 44 H 6.029998 7.106924 9.060898 8.305993 6.113327 45 H 4.832900 5.529022 7.345024 6.678301 4.606739 46 H 5.806808 6.876037 8.452962 6.377226 4.041448 47 H 5.372148 6.964942 8.865017 7.546043 5.158698 48 H 6.702960 8.111827 9.923885 8.087070 5.702583 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494477 6.390178 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525884512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000026 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2721 2657. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000062 0.000000763 0.000000439 2 9 0.000000346 0.000001127 0.000000700 3 9 -0.000000491 0.000000262 -0.000000164 4 8 -0.000000108 -0.000000105 -0.000000127 5 7 0.000000637 -0.000000282 0.000000437 6 7 0.000000789 -0.000000565 0.000000148 7 7 0.000001310 -0.000000645 0.000000491 8 7 -0.000000148 0.000000123 -0.000000203 9 7 -0.000000409 -0.000002099 -0.000001197 10 6 0.000000991 -0.000000705 0.000000022 11 6 0.000000992 -0.000000169 0.000000410 12 6 0.000000565 0.000000201 0.000000358 13 6 -0.000000036 0.000000342 0.000000192 14 6 -0.000000209 0.000000634 0.000000195 15 6 -0.000000724 0.000000872 0.000000007 16 6 -0.000000137 0.000000489 0.000000247 17 6 -0.000000125 0.000000385 0.000000141 18 6 -0.000000195 0.000000019 -0.000000143 19 6 -0.000000488 -0.000001653 -0.000001120 20 6 -0.000000153 -0.000000470 -0.000000370 21 6 -0.000000021 -0.000000651 -0.000000117 22 6 0.000000061 -0.000001113 -0.000000549 23 6 -0.000000230 -0.000001355 -0.000000733 24 6 -0.000000457 -0.000001171 -0.000000599 25 6 -0.000000302 -0.000000760 -0.000000613 26 6 -0.000000069 0.000000520 0.000000228 27 6 -0.000000226 0.000000293 0.000000001 28 6 -0.000000377 0.000000545 0.000000020 29 6 -0.000000156 0.000000863 0.000000337 30 6 0.000000075 0.000001083 0.000000560 31 6 0.000000074 0.000000956 0.000000446 32 1 0.000001065 -0.000001220 0.000000040 33 1 0.000000920 0.000000211 0.000000546 34 1 -0.000000201 -0.000000141 -0.000000147 35 1 -0.000000036 0.000000995 0.000000431 36 1 0.000000028 0.000000354 0.000000184 37 1 0.000000145 -0.000000431 -0.000000098 38 1 0.000000041 -0.000001161 -0.000000531 39 1 -0.000000662 -0.000001345 -0.000000999 40 1 -0.000000538 -0.000000610 -0.000000588 41 1 -0.000000377 -0.000000003 -0.000000189 42 1 -0.000000215 0.000001014 0.000000363 43 1 0.000000185 0.000001406 0.000000746 44 1 0.000000697 0.000000503 0.000000616 45 1 0.000000579 0.000000057 0.000000318 46 1 -0.000000861 0.000000548 -0.000000212 47 1 -0.000000852 0.000001084 0.000000029 48 1 -0.000000758 0.000001006 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000044 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 111 DE= 5.00D-12 DEPred=-1.22D-11 R=-4.10D-01 Trust test=-4.10D-01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00189 0.00250 0.00308 0.00404 0.00517 Eigenvalues --- 0.00804 0.00943 0.01192 0.01433 0.01626 Eigenvalues --- 0.01799 0.01923 0.02040 0.02069 0.02080 Eigenvalues --- 0.02128 0.02141 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02246 0.02253 0.02267 0.02299 0.02400 Eigenvalues --- 0.02486 0.02508 0.03105 0.04626 0.04652 Eigenvalues --- 0.04882 0.05121 0.05465 0.05541 0.05581 Eigenvalues --- 0.05737 0.06007 0.06609 0.06715 0.07172 Eigenvalues --- 0.07408 0.08495 0.08552 0.09884 0.12624 Eigenvalues --- 0.15019 0.15573 0.15809 0.15898 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16015 Eigenvalues --- 0.16019 0.16116 0.16185 0.16874 0.18455 Eigenvalues --- 0.18939 0.19270 0.20801 0.22013 0.22101 Eigenvalues --- 0.22400 0.22976 0.23105 0.23387 0.23893 Eigenvalues --- 0.24010 0.24574 0.24777 0.24858 0.24973 Eigenvalues --- 0.25086 0.25138 0.25811 0.26194 0.26745 Eigenvalues --- 0.27492 0.29435 0.29489 0.29586 0.31166 Eigenvalues --- 0.32566 0.33467 0.34441 0.34490 0.34519 Eigenvalues --- 0.34599 0.34695 0.34800 0.35326 0.35360 Eigenvalues --- 0.35415 0.35447 0.35475 0.35493 0.35612 Eigenvalues --- 0.35690 0.35962 0.36045 0.36371 0.37036 Eigenvalues --- 0.39781 0.40382 0.40947 0.41799 0.42337 Eigenvalues --- 0.42876 0.44256 0.45360 0.45715 0.46552 Eigenvalues --- 0.46779 0.46816 0.47441 0.47534 0.47907 Eigenvalues --- 0.48038 0.48540 0.49123 0.50528 0.51301 Eigenvalues --- 0.52239 0.53650 0.54119 0.56101 0.59250 Eigenvalues --- 0.63594 0.67547 1.26050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.52901300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88591376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09002 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00675 D84 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 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0.00076 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.648392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979814 6.699719 2 9 0 -1.992313 10.817551 2.789941 3 9 0 2.392317 9.343738 -0.040620 4 8 0 1.083736 8.428034 4.481594 5 7 0 1.110684 11.215301 5.090258 6 7 0 2.126694 10.941884 5.936938 7 7 0 2.679320 12.653591 4.564460 8 7 0 -0.489482 7.380068 6.492421 9 7 0 3.766432 4.199191 11.971752 10 6 0 3.039814 11.829182 5.581837 11 6 0 1.457634 12.233489 4.281775 12 6 0 -0.109579 10.439139 5.114530 13 6 0 -0.053061 9.196334 4.183065 14 6 0 -1.352619 8.344863 4.380032 15 6 0 -1.370233 7.119807 3.456190 16 6 0 -1.475517 7.895930 5.810567 17 6 0 -2.183674 7.277718 8.054575 18 6 0 -0.864121 7.030267 7.772279 19 6 0 2.981152 4.681234 11.261764 20 6 0 0.123520 6.433294 8.681888 21 6 0 -0.110674 6.362346 10.063642 22 6 0 0.819954 5.786387 10.912732 23 6 0 2.016245 5.273110 10.389649 24 6 0 2.265808 5.345177 9.011985 25 6 0 1.325343 5.920547 8.171776 26 6 0 0.072411 9.645730 2.731194 27 6 0 1.188933 9.284079 1.975296 28 6 0 1.303895 9.708451 0.660221 29 6 0 0.340390 10.492290 0.044437 30 6 0 -0.778143 10.860159 0.785748 31 6 0 -0.891005 10.436040 2.100109 32 1 0 3.998005 11.886350 6.081068 33 1 0 0.798251 12.634410 3.524706 34 1 0 0.897257 7.979440 5.330464 35 1 0 -2.210779 8.980029 4.144367 36 1 0 -2.733867 7.070139 8.961171 37 1 0 -1.020766 6.775617 10.485739 38 1 0 0.630730 5.738998 11.979685 39 1 0 3.190698 4.948139 8.607404 40 1 0 1.513795 5.969411 7.105208 41 1 0 1.961268 8.671025 2.422525 42 1 0 0.463669 10.805030 -0.986297 43 1 0 -1.564411 11.471545 0.356835 44 1 0 -0.941920 11.087668 4.836909 45 1 0 -0.251071 10.115338 6.147004 46 1 0 -0.490838 6.496994 3.635828 47 1 0 -2.265883 6.520290 3.637778 48 1 0 -1.371860 7.427843 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928104 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447386 3.883073 5.609923 2.853078 0.000000 6 N 5.940212 5.185100 6.193208 3.086297 1.350518 7 N 7.633315 5.323919 5.678403 4.517531 2.192204 8 N 2.556038 5.270972 7.405497 2.759832 4.385841 9 N 9.349136 12.699271 13.139697 9.010130 10.180067 10 C 7.220186 5.842977 6.181319 4.074872 2.083277 11 C 6.595780 4.016538 5.282745 3.828997 1.345632 12 C 4.088690 3.015227 5.833949 2.422633 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848596 15 C 3.715504 3.808435 5.597351 2.963929 5.059466 16 C 1.737145 4.234044 7.161891 2.932419 4.269134 17 C 1.714591 6.346921 9.525771 4.976483 5.928282 18 C 2.543190 6.359248 8.774847 4.071426 5.348608 19 C 8.188745 11.582811 12.240489 7.975550 9.180423 20 C 3.982807 7.642872 9.471023 4.747996 6.061509 21 C 4.699171 8.734767 10.828194 6.070663 7.055313 22 C 6.073735 9.959979 11.623381 6.957544 7.966106 23 C 6.764584 10.225699 11.202765 6.762265 8.013315 24 C 6.297179 9.316238 9.897179 5.605867 7.153503 25 C 4.981853 7.996977 8.961034 4.468032 6.129948 26 C 5.268147 2.374805 3.627136 2.359971 3.017739 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683284 29 C 7.844375 3.617332 2.353043 4.949958 5.155232 30 C 6.932242 2.343675 3.610296 4.800115 4.714085 31 C 5.611861 1.354363 4.068912 3.688246 3.681711 32 H 8.008379 6.917930 6.820423 4.797002 3.125481 33 H 6.775824 3.410001 5.106967 4.323278 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251776 35 H 2.846024 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040246 6.851781 37 H 4.423350 8.746796 11.359957 6.573368 7.305142 38 H 6.769945 10.822358 12.672216 7.978564 8.813878 39 H 7.122435 9.754818 9.733808 5.794072 7.481584 40 H 4.926481 7.376908 7.951147 3.621205 5.633994 41 H 6.560884 4.513687 2.589484 2.251416 3.783337 42 H 8.877832 4.504662 2.597954 5.994367 6.124661 43 H 7.374782 2.555546 4.510125 5.769686 5.443077 44 H 4.150144 2.316541 6.160253 3.362021 2.072115 45 H 3.497724 3.846414 6.772707 2.720716 2.044752 46 H 4.208341 4.651576 5.471088 2.631258 5.190632 47 H 3.463403 4.388635 6.572769 3.946069 5.962720 48 H 4.611384 3.467147 4.882057 3.366144 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454152 6.447354 0.000000 9 N 9.196284 11.292771 7.632421 0.000000 10 C 1.321811 1.358183 5.751496 9.978765 0.000000 11 C 2.203508 1.322465 5.677491 11.358532 2.087324 12 C 2.435165 3.603378 3.376511 10.048976 3.474086 13 C 3.297627 4.423120 2.970254 10.011174 4.295850 14 C 4.612384 5.903870 2.477503 10.051144 5.733959 15 C 5.743769 6.946215 3.172090 10.364850 6.793019 16 C 4.719082 6.438229 1.305107 8.894050 5.992580 17 C 6.040676 8.045472 2.306748 7.760500 7.356296 18 C 5.254922 7.380234 1.378678 6.862404 6.562647 19 C 8.263148 10.416499 6.486574 1.163234 9.130070 20 C 5.645781 7.885266 2.462908 5.393073 6.872459 21 C 6.558024 8.809361 3.732677 4.832399 7.739410 22 C 7.283217 9.535004 4.877867 3.510335 8.358325 23 C 7.209288 9.425709 5.089826 2.592202 8.194195 24 C 6.387362 8.565301 4.252130 3.510752 7.376132 25 C 5.554322 7.757569 2.871241 4.833405 6.675266 26 C 4.022051 4.382244 4.426712 11.344536 4.658230 27 C 4.395717 4.503181 5.181386 11.507768 4.786486 28 C 5.481067 5.080229 6.530859 12.820560 5.633224 29 C 6.173702 5.529234 7.207712 13.914083 6.303727 30 C 5.914349 5.426704 6.690327 13.789429 6.206309 31 C 4.907509 4.872143 5.365872 12.571370 5.432735 32 H 2.101094 2.151207 6.372858 9.687424 1.081956 33 H 3.232378 2.149390 6.170388 12.301041 3.147187 34 H 3.264261 5.060652 1.905895 8.162668 4.412964 35 H 5.086832 6.130629 3.322062 10.947667 6.144325 36 H 6.910965 8.933565 3.350828 7.717502 8.209981 37 H 6.925018 9.127035 4.073599 5.635909 8.128659 38 H 8.113120 10.343784 5.835927 3.493379 9.155680 39 H 6.647441 8.716702 4.891949 3.494457 7.518350 40 H 5.144511 7.245144 2.525585 5.647239 6.243902 41 H 4.187514 4.578681 4.923089 10.697834 4.595484 42 H 7.121487 6.255973 8.280706 14.914973 7.129222 43 H 6.711360 6.091847 7.452588 14.704126 6.973338 44 H 3.263083 3.954709 4.085550 10.978420 4.118127 45 H 2.526079 4.187406 2.767282 9.223276 3.753213 46 H 5.648330 6.986841 2.989975 9.638043 6.684660 47 H 6.643144 7.932915 3.470419 10.546632 7.753330 48 H 6.086306 6.954973 4.179108 11.326751 6.993505 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393561 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901539 3.918839 2.564225 1.534457 0.000000 16 C 5.454814 2.969540 2.522537 1.504352 2.481238 17 C 7.214763 4.789605 4.817591 3.915574 4.672448 18 C 6.681892 4.387867 4.269909 3.670713 4.346584 19 C 10.396052 8.971877 8.927516 8.919752 9.263270 20 C 7.401562 5.369095 5.282516 4.933462 5.478186 21 C 8.388081 6.412017 6.528093 6.146237 6.768948 22 C 9.270456 7.492082 7.594624 7.344524 7.885109 23 C 9.277125 7.683350 7.628590 7.543236 7.934190 24 C 8.395050 6.839669 6.597501 6.598948 6.872915 25 C 7.416391 5.641226 5.342340 5.236995 5.562473 26 C 3.319584 2.518513 1.525002 2.538038 2.997854 27 C 3.753807 3.588187 2.534659 3.622758 3.664213 28 C 4.417590 4.729976 3.809727 4.770056 4.655049 29 C 4.715405 5.090299 4.354601 5.125925 5.093126 30 C 4.371148 4.400294 3.851730 4.424434 4.633796 31 C 3.675132 3.114059 2.564708 3.127964 3.614694 32 H 3.132323 4.461039 5.220128 6.638134 7.643814 33 H 1.081054 2.858480 3.602573 4.874221 5.926032 34 H 4.417092 2.666546 1.923657 2.469574 3.064863 35 H 4.905215 2.735920 2.168879 1.093349 2.154189 36 H 8.131765 5.747495 5.876880 4.951727 5.671576 37 H 8.626703 6.565177 6.820559 6.312869 7.046641 38 H 10.105443 8.352828 8.556168 8.275199 8.863433 39 H 8.648173 7.296786 6.938581 7.074612 7.214793 40 H 6.871215 5.155251 4.626768 4.613641 4.791279 41 H 4.049890 3.829037 2.726348 3.862650 3.817544 42 H 5.548067 6.138614 5.438495 6.176473 6.056382 43 H 5.011833 5.081147 4.701149 5.099717 5.346151 44 H 2.716420 1.091080 2.189687 2.810763 4.223003 45 H 3.299290 1.091271 2.177345 2.733162 4.179259 46 H 6.092714 4.227579 2.788826 2.170513 1.092475 47 H 6.849813 4.710394 3.514986 2.171189 1.092970 48 H 5.883198 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597320 2.535689 1.469421 4.229839 0.000000 21 C 4.722640 3.028462 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327684 5.206759 4.270214 1.428967 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764153 2.486931 3.718283 1.402677 26 C 3.865284 6.247863 5.755892 10.289686 6.762627 27 C 4.871916 7.235856 6.549788 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553128 12.906217 9.546101 30 C 5.875525 8.224673 7.967879 12.730213 9.097206 31 C 4.534458 6.863065 6.616157 11.491184 7.769881 32 H 6.779090 7.959106 7.076864 8.932373 7.177166 33 H 5.731350 7.622712 7.225772 11.308410 8.093555 34 H 2.422299 4.171969 3.156872 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940788 37 H 4.828989 2.741353 2.729881 4.583012 2.163436 38 H 6.866342 5.069025 4.648033 2.675585 3.408045 39 H 6.187515 5.883573 4.634032 2.675963 3.408639 40 H 3.784648 4.035374 2.687914 4.592330 2.152667 41 H 4.887852 7.130346 6.268555 9.751448 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521972 8.787882 8.672034 13.626736 9.876213 44 H 3.379338 5.139168 5.008489 9.884921 6.130435 45 H 2.556996 3.927577 3.540482 8.132497 4.485911 46 H 2.766967 4.795889 4.187356 8.573599 5.083721 47 H 2.690367 4.482026 4.395352 9.436030 5.582102 48 H 3.436368 5.706800 5.403094 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036102 9.076945 9.030517 7.921748 6.711689 27 C 8.697521 9.604570 9.358080 8.135700 7.051832 28 C 10.080762 10.987755 10.716411 9.471821 8.412618 29 C 10.846400 11.853074 11.707764 10.517458 9.376813 30 C 10.332239 11.439095 11.456816 10.361064 9.131147 31 C 8.978962 10.109845 10.189427 9.146386 7.884606 32 H 7.953412 8.405625 8.137947 7.374125 6.863307 33 H 9.106186 10.073670 10.139018 9.241043 8.182240 34 H 5.102342 5.998097 5.845657 4.729257 3.534877 35 H 6.804449 8.074370 8.403126 7.546236 6.171273 36 H 2.932159 4.252794 5.275739 5.289124 4.292073 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246795 9.039212 8.661634 7.387489 6.404953 42 H 11.923443 12.919002 12.744598 11.533575 10.414940 43 H 11.065233 12.224287 12.324733 11.274510 10.011871 44 H 7.094955 8.253691 8.566957 7.790827 6.554462 45 H 5.426298 6.526796 6.825534 6.107146 4.917423 46 H 6.440455 7.428087 7.307356 6.150516 4.919922 47 H 6.779499 7.936370 8.091962 7.127357 5.814958 48 H 7.831838 8.934885 8.934871 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626040 5.614273 6.433277 7.194614 7.204518 33 H 3.176273 3.711875 4.125794 4.112248 3.624206 34 H 3.195794 3.611691 4.996599 5.879337 5.635597 35 H 2.766438 4.044177 5.002280 5.060121 4.107026 36 H 7.302156 8.312181 9.600520 10.033460 9.220990 37 H 8.340597 9.143457 10.514103 11.166342 10.527687 38 H 10.055290 10.628593 12.014157 12.850223 12.390135 39 H 8.143766 8.172656 9.454010 10.591802 10.577428 40 H 5.892785 6.116254 7.454014 8.466865 8.313120 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746286 3.997787 4.938688 4.996657 4.060848 45 H 3.463082 4.490853 5.717365 6.142740 5.438349 46 H 3.324177 3.653333 4.731676 5.436122 5.219455 47 H 4.007229 4.726323 5.636801 5.956638 5.402028 48 H 2.666368 3.192231 3.926181 4.231802 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469455 0.000000 33 H 3.117033 4.163293 0.000000 34 H 4.434857 5.044005 4.993927 0.000000 35 H 2.835624 7.123659 4.774175 3.473887 0.000000 36 H 7.861272 8.764073 8.543543 5.214779 5.207964 37 H 9.150646 8.408851 9.278484 5.630707 6.818252 38 H 11.044632 9.160903 10.911527 7.021592 8.942631 39 H 9.440458 7.427845 9.520314 5.018665 8.083984 40 H 7.126349 6.498486 7.599619 2.751373 5.630528 41 H 3.369672 5.279351 4.275024 3.172778 4.523959 42 H 3.390752 7.975490 4.879316 6.933501 6.066879 43 H 2.136528 7.992458 4.119446 6.556797 4.579394 44 H 2.813767 5.156422 2.672543 3.645168 2.555731 45 H 4.109711 4.603855 3.784607 2.558799 3.023233 46 H 4.246722 7.427925 6.272317 2.645042 3.063049 47 H 4.425811 8.602357 6.839894 3.872952 2.511968 48 H 3.061886 7.887114 5.750233 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312092 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303056 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959175 2.472164 0.000000 41 H 8.207376 8.803438 10.084960 7.322848 5.424617 42 H 11.096205 12.249381 13.921540 11.566286 9.484642 43 H 9.735224 11.177745 13.144252 11.542867 9.235224 44 H 6.030021 7.106989 9.060946 8.305961 6.113287 45 H 4.832912 5.529085 7.345072 6.678270 4.606692 46 H 5.806802 6.876026 8.452953 6.377243 4.041471 47 H 5.372137 6.964918 8.864999 7.546067 5.158731 48 H 6.702954 8.111822 9.923880 8.087080 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483070 5.997107 4.539374 0.000000 45 H 4.566425 7.202119 6.090174 1.771737 0.000000 46 H 3.494472 6.390172 6.053966 4.766588 4.410885 47 H 4.896050 6.869608 5.980934 4.904256 4.824940 48 H 3.557451 5.127817 4.538181 4.413581 4.739239 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527430288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000030 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2748 2604. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2873 885. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000027 0.000000794 0.000000354 2 9 0.000000313 0.000001135 0.000000688 3 9 -0.000000532 0.000000294 -0.000000169 4 8 -0.000000146 -0.000000030 -0.000000315 5 7 0.000000796 0.000000002 0.000000106 6 7 0.000000962 -0.000000703 0.000000344 7 7 0.000000845 -0.000000586 0.000000149 8 7 -0.000000273 0.000000055 -0.000000004 9 7 -0.000000401 -0.000002110 -0.000001188 10 6 0.000000990 -0.000000971 0.000000246 11 6 0.000000974 -0.000000004 0.000000540 12 6 0.000000521 0.000000039 0.000000318 13 6 0.000000118 0.000000457 0.000000131 14 6 -0.000000200 0.000000614 0.000000236 15 6 -0.000000684 0.000000834 0.000000040 16 6 -0.000000172 0.000000517 0.000000021 17 6 0.000000092 0.000000365 0.000000038 18 6 -0.000000078 -0.000000136 0.000000218 19 6 -0.000000237 -0.000001803 -0.000000905 20 6 -0.000000195 -0.000000435 -0.000000280 21 6 -0.000000010 -0.000000574 -0.000000526 22 6 -0.000000091 -0.000000998 -0.000000541 23 6 -0.000000372 -0.000001288 -0.000000736 24 6 -0.000000525 -0.000001143 -0.000000947 25 6 -0.000000505 -0.000000729 -0.000000489 26 6 0.000000008 0.000000511 0.000000223 27 6 -0.000000241 0.000000312 -0.000000016 28 6 -0.000000324 0.000000450 0.000000150 29 6 -0.000000121 0.000000901 0.000000282 30 6 0.000000052 0.000001105 0.000000518 31 6 0.000000057 0.000000936 0.000000520 32 1 0.000001142 -0.000001203 0.000000040 33 1 0.000001028 0.000000141 0.000000692 34 1 -0.000000214 -0.000000214 -0.000000002 35 1 -0.000000053 0.000001018 0.000000421 36 1 0.000000091 0.000000338 0.000000209 37 1 0.000000197 -0.000000385 -0.000000091 38 1 0.000000092 -0.000001144 -0.000000465 39 1 -0.000000629 -0.000001414 -0.000000968 40 1 -0.000000554 -0.000000651 -0.000000590 41 1 -0.000000398 0.000000022 -0.000000212 42 1 -0.000000208 0.000001011 0.000000355 43 1 0.000000162 0.000001413 0.000000750 44 1 0.000000681 0.000000495 0.000000556 45 1 0.000000574 0.000000097 0.000000411 46 1 -0.000000873 0.000000560 -0.000000221 47 1 -0.000000874 0.000001074 0.000000036 48 1 -0.000000759 0.000001031 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000057 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 112 DE= 1.23D-11 DEPred=-1.65D-11 R=-7.45D-01 Trust test=-7.45D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00186 0.00266 0.00303 0.00403 0.00492 Eigenvalues --- 0.00811 0.00946 0.01207 0.01429 0.01628 Eigenvalues --- 0.01798 0.01923 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02247 0.02254 0.02268 0.02298 0.02402 Eigenvalues --- 0.02485 0.02510 0.03110 0.04625 0.04656 Eigenvalues --- 0.04909 0.05127 0.05458 0.05539 0.05583 Eigenvalues --- 0.05717 0.06038 0.06643 0.06715 0.07169 Eigenvalues --- 0.07404 0.08498 0.08546 0.09896 0.12617 Eigenvalues --- 0.15006 0.15580 0.15820 0.15900 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16015 Eigenvalues --- 0.16019 0.16117 0.16181 0.16871 0.18498 Eigenvalues --- 0.18934 0.19269 0.20810 0.22018 0.22160 Eigenvalues --- 0.22468 0.22976 0.23130 0.23381 0.23894 Eigenvalues --- 0.24006 0.24591 0.24781 0.24863 0.24972 Eigenvalues --- 0.25087 0.25136 0.25809 0.26201 0.26734 Eigenvalues --- 0.27496 0.29429 0.29468 0.29582 0.31173 Eigenvalues --- 0.32573 0.33458 0.34444 0.34493 0.34521 Eigenvalues --- 0.34619 0.34698 0.34802 0.35329 0.35378 Eigenvalues --- 0.35416 0.35446 0.35477 0.35492 0.35633 Eigenvalues --- 0.35697 0.35963 0.36033 0.36373 0.37040 Eigenvalues --- 0.39746 0.40413 0.41011 0.41821 0.42338 Eigenvalues --- 0.42907 0.44280 0.45361 0.45772 0.46550 Eigenvalues --- 0.46787 0.46817 0.47456 0.47525 0.47902 Eigenvalues --- 0.48038 0.48554 0.49164 0.50550 0.51438 Eigenvalues --- 0.52307 0.53679 0.54133 0.56088 0.59271 Eigenvalues --- 0.63513 0.67632 1.26049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-5.53820646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86419680D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 -0.00000 0.00000 0.00000 0.00000 2.55938 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 -0.00000 0.00000 0.00000 0.00000 2.07539 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 -0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 -0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11671 0.00000 0.00000 0.00001 0.00001 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00002 0.00002 -1.55338 D15 2.58364 0.00000 0.00000 0.00002 0.00002 2.58367 D16 0.54526 0.00000 0.00000 0.00002 0.00002 0.54528 D17 1.55608 0.00000 0.00000 0.00002 0.00002 1.55611 D18 -0.59005 0.00000 0.00000 0.00003 0.00003 -0.59003 D19 -2.62843 0.00000 0.00000 0.00003 0.00003 -2.62841 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 -0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00001 -0.00001 -3.12394 D28 0.01393 0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D30 0.93066 0.00000 0.00000 0.00001 0.00001 0.93068 D31 3.04506 0.00000 0.00000 0.00001 0.00001 3.04507 D32 -1.12395 0.00000 0.00000 0.00001 0.00001 -1.12394 D33 3.05884 0.00000 0.00000 0.00001 0.00001 3.05886 D34 -1.10995 0.00000 0.00000 0.00001 0.00001 -1.10994 D35 1.00423 0.00000 0.00000 0.00001 0.00001 1.00424 D36 -1.13758 0.00000 0.00000 0.00001 0.00001 -1.13757 D37 0.97682 0.00000 0.00000 0.00001 0.00001 0.97682 D38 3.09099 0.00000 0.00000 0.00001 0.00001 3.09100 D39 -1.05849 0.00000 0.00000 0.00000 0.00000 -1.05848 D40 1.07121 0.00000 0.00000 0.00000 0.00000 1.07122 D41 3.13530 -0.00000 0.00000 0.00000 0.00000 3.13530 D42 3.11550 0.00000 0.00000 0.00000 0.00000 3.11550 D43 -1.03798 0.00000 0.00000 0.00000 0.00000 -1.03798 D44 1.02610 0.00000 0.00000 0.00000 0.00000 1.02611 D45 1.00800 0.00000 0.00000 0.00000 0.00000 1.00801 D46 3.13770 0.00000 0.00000 0.00000 0.00000 3.13771 D47 -1.08140 0.00000 0.00000 0.00000 0.00000 -1.08139 D48 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D50 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 D51 -1.05702 0.00000 0.00000 -0.00000 -0.00000 -1.05702 D52 -2.10950 -0.00000 0.00000 -0.00000 -0.00000 -2.10950 D53 1.04494 -0.00000 0.00000 -0.00000 -0.00000 1.04494 D54 1.00853 0.00000 0.00000 0.00000 0.00000 1.00853 D55 3.10335 0.00000 0.00000 0.00000 0.00000 3.10335 D56 -1.09003 0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13114 -0.00000 0.00000 0.00000 0.00000 -1.13114 D58 0.96368 -0.00000 0.00000 0.00000 0.00000 0.96368 D59 3.05349 -0.00000 0.00000 0.00000 0.00000 3.05349 D60 3.08752 -0.00000 0.00000 0.00000 0.00000 3.08752 D61 -1.10084 -0.00000 0.00000 0.00000 0.00000 -1.10084 D62 0.98896 -0.00000 0.00000 0.00000 0.00000 0.98896 D63 2.36279 -0.00000 0.00000 -0.00001 -0.00001 2.36278 D64 -0.80735 -0.00000 0.00000 -0.00001 -0.00001 -0.80735 D65 -1.76914 -0.00000 0.00000 -0.00001 -0.00001 -1.76915 D66 1.34391 -0.00000 0.00000 -0.00001 -0.00001 1.34391 D67 0.30247 -0.00000 0.00000 -0.00001 -0.00001 0.30246 D68 -2.86766 0.00000 0.00000 -0.00001 -0.00001 -2.86767 D69 -0.01286 0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D71 3.10397 -0.00000 0.00000 -0.00000 -0.00000 3.10396 D72 -0.02269 -0.00000 0.00000 -0.00000 -0.00000 -0.02269 D73 2.86936 -0.00000 0.00000 -0.00005 -0.00005 2.86931 D74 -0.27328 -0.00000 0.00000 -0.00005 -0.00005 -0.27332 D75 -0.28794 -0.00000 0.00000 -0.00005 -0.00005 -0.28799 D76 2.85261 -0.00000 0.00000 -0.00005 -0.00005 2.85256 D77 3.13068 0.00000 0.00000 -0.00000 -0.00000 3.13068 D78 -0.02942 -0.00000 0.00000 -0.00000 -0.00000 -0.02943 D79 -0.00988 0.00000 0.00000 -0.00000 -0.00000 -0.00988 D80 3.11320 -0.00000 0.00000 -0.00000 -0.00000 3.11320 D81 -3.13382 0.00000 0.00000 0.00000 0.00000 -3.13382 D82 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D83 0.00675 0.00000 0.00000 0.00000 0.00000 0.00675 D84 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.383784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979815 6.699716 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392331 9.343757 -0.040613 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110674 11.215306 5.090257 6 7 0 2.126703 10.941886 5.936914 7 7 0 2.679279 12.653631 4.564464 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199173 11.971754 10 6 0 3.039804 11.829204 5.581816 11 6 0 1.457594 12.233518 4.281792 12 6 0 -0.109580 10.439130 5.114534 13 6 0 -0.053055 9.196328 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370218 7.119798 3.456186 16 6 0 -1.475514 7.895921 5.810562 17 6 0 -2.183670 7.277722 8.054574 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981142 4.681219 11.261766 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110649 6.362399 10.063649 22 6 0 0.819976 5.786437 10.912739 23 6 0 2.016238 5.273100 10.389650 24 6 0 2.265777 5.345110 9.011978 25 6 0 1.325315 5.920484 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303906 9.708463 0.660227 29 6 0 0.340399 10.492299 0.044442 30 6 0 -0.778137 10.860162 0.785752 31 6 0 -0.891000 10.436038 2.100112 32 1 0 3.998003 11.886375 6.081031 33 1 0 0.798192 12.634446 3.524743 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733862 7.070146 8.961172 37 1 0 -1.020717 6.775720 10.485748 38 1 0 0.630773 5.739094 11.979698 39 1 0 3.190645 4.948025 8.607393 40 1 0 1.513746 5.969306 7.105194 41 1 0 1.961280 8.671033 2.422529 42 1 0 0.463679 10.805043 -0.986290 43 1 0 -1.564406 11.471545 0.356840 44 1 0 -0.941929 11.087652 4.836919 45 1 0 -0.251064 10.115324 6.147009 46 1 0 -0.490822 6.496987 3.635827 47 1 0 -2.265867 6.520278 3.637769 48 1 0 -1.371841 7.427834 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638672 4.246594 4.795969 0.000000 5 N 5.447376 3.883063 5.609918 2.853087 0.000000 6 N 5.940218 5.185090 6.193174 3.086291 1.350519 7 N 7.633304 5.323899 5.678410 4.517556 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349134 12.699270 13.139704 9.010132 10.180084 10 C 7.220187 5.842961 6.181293 4.074881 2.083277 11 C 6.595761 4.016521 5.282768 3.829024 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808438 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269137 17 C 1.714592 6.346912 9.525773 4.976482 5.928275 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188743 11.582810 12.240495 7.975553 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734744 10.828181 6.070645 7.055279 22 C 6.073735 9.959960 11.623371 6.957529 7.966080 23 C 6.764582 10.225696 11.202771 6.762267 8.013328 24 C 6.297176 9.316252 9.897201 5.605888 7.153556 25 C 4.981849 7.996991 8.961056 4.468056 6.130002 26 C 5.268143 2.374805 3.627136 2.359971 3.017733 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611855 1.354363 4.068912 3.688246 3.681702 32 H 8.008388 6.917913 6.820382 4.797005 3.125481 33 H 6.775794 3.409982 5.107022 4.323313 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040245 6.851772 37 H 4.423352 8.746756 11.359929 6.573335 7.305072 38 H 6.769947 10.822330 12.672196 7.978541 8.813830 39 H 7.122431 9.754845 9.733846 5.794108 7.481667 40 H 4.926475 7.376939 7.951188 3.621257 5.634089 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124651 43 H 7.374775 2.555546 4.510125 5.769686 5.443065 44 H 4.150117 2.316543 6.160258 3.362021 2.072114 45 H 3.497716 3.846420 6.772704 2.720712 2.044753 46 H 4.208349 4.651580 5.471095 2.631255 5.190636 47 H 3.463416 4.388636 6.572772 3.946067 5.962721 48 H 4.611392 3.467152 4.882058 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447373 0.000000 9 N 9.196311 11.292816 7.632420 0.000000 10 C 1.321811 1.358183 5.751517 9.978811 0.000000 11 C 2.203509 1.322465 5.677504 11.358561 2.087324 12 C 2.435166 3.603377 3.376509 10.048975 3.474087 13 C 3.297620 4.423128 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477502 10.051143 5.733961 15 C 5.743764 6.946224 3.172087 10.364845 6.793019 16 C 4.719092 6.438235 1.305107 8.894049 5.992590 17 C 6.040686 8.045467 2.306748 7.760498 7.356304 18 C 5.254936 7.380244 1.378678 6.862403 6.562665 19 C 8.263175 10.416541 6.486573 1.163234 9.130113 20 C 5.645799 7.885285 2.462908 5.393072 6.872485 21 C 6.558001 8.809332 3.732671 4.832399 7.739389 22 C 7.283201 9.534986 4.877863 3.510335 8.358315 23 C 7.209313 9.425744 5.089824 2.592202 8.194234 24 C 6.387429 8.565386 4.252133 3.510752 7.376219 25 C 5.554392 7.757650 2.871246 4.833405 6.675350 26 C 4.022031 4.382244 4.426713 11.344538 4.658215 27 C 4.395689 4.503189 5.181388 11.507773 4.786467 28 C 5.481036 5.080230 6.530861 12.820566 5.633198 29 C 6.173672 5.529223 7.207713 13.914088 6.303698 30 C 5.914325 5.426686 6.690327 13.789431 6.206282 31 C 4.907490 4.872129 5.365872 12.571371 5.432715 32 H 2.101094 2.151207 6.372883 9.687483 1.081956 33 H 3.232378 2.149389 6.170397 12.301065 3.147187 34 H 3.264266 5.060678 1.905898 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910976 8.933557 3.350827 7.717497 8.209988 37 H 6.924960 9.126961 4.073589 5.635911 8.128597 38 H 8.113081 10.343737 5.835921 3.493380 9.155642 39 H 6.647540 8.716831 4.891954 3.494457 7.518477 40 H 5.144623 7.245273 2.525595 5.647240 6.244033 41 H 4.187486 4.578700 4.923092 10.697840 4.595471 42 H 7.121456 6.255960 8.280707 14.914977 7.129190 43 H 6.711338 6.091822 7.452587 14.704127 6.973310 44 H 3.263087 3.954703 4.085541 10.978414 4.118127 45 H 2.526087 4.187405 2.767280 9.223268 3.753217 46 H 5.648324 6.986858 2.989970 9.638036 6.684664 47 H 6.643143 7.932922 3.470416 10.546627 7.753332 48 H 6.086295 6.954978 4.179105 11.326745 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670712 4.346585 19 C 10.396079 8.971876 8.927517 8.919751 9.263265 20 C 7.401570 5.369087 5.282514 4.933461 5.478185 21 C 8.388045 6.411978 6.528072 6.146230 6.768954 22 C 9.270430 7.492050 7.594606 7.344519 7.885112 23 C 9.277146 7.683347 7.628590 7.543234 7.934186 24 C 8.395117 6.839695 6.597519 6.598951 6.872904 25 C 7.416456 5.641256 5.342360 5.236999 5.562461 26 C 3.319594 2.518513 1.525002 2.538038 2.997857 27 C 3.753828 3.588187 2.534659 3.622759 3.664216 28 C 4.417607 4.729976 3.809727 4.770056 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643812 33 H 1.081053 2.858479 3.602591 4.874226 5.926048 34 H 4.417117 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131747 5.747480 5.876875 4.951728 5.671584 37 H 8.626625 6.565111 6.820522 6.312856 7.046651 38 H 10.105392 8.352780 8.556142 8.275191 8.863440 39 H 8.648277 7.296833 6.938612 7.074619 7.214777 40 H 6.871325 5.155312 4.626810 4.613650 4.791257 41 H 4.049920 3.829037 2.726348 3.862651 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179261 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883208 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610838 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028467 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452338 2.424906 23 C 6.327682 5.206756 4.270213 1.428968 2.800870 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097204 31 C 4.534456 6.863059 6.616153 11.491184 7.769878 32 H 6.779105 7.959122 7.076889 8.932429 7.177200 33 H 5.731346 7.622688 7.225765 11.308431 8.093556 34 H 2.422301 4.171970 3.156873 7.099375 3.771112 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828980 2.741363 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187518 5.883566 4.634031 2.675962 3.408639 40 H 3.784652 4.035364 2.687912 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876210 44 H 3.379325 5.139143 5.008471 9.884914 6.130420 45 H 2.556996 3.927564 3.540471 8.132490 4.485900 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690368 4.482036 4.395355 9.436025 5.582103 48 H 3.436368 5.706805 5.403095 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411530 1.386173 0.000000 26 C 8.036083 9.076929 9.030517 7.921766 6.711709 27 C 8.697505 9.604557 9.358083 8.135721 7.051854 28 C 10.080746 10.987743 10.716414 9.471842 8.412639 29 C 10.846382 11.853059 11.707767 10.517478 9.376832 30 C 10.332220 11.439079 11.456816 10.361081 9.131164 31 C 8.978942 10.109828 10.189426 9.146402 7.884623 32 H 7.953400 8.405623 8.137997 7.374225 6.863403 33 H 9.106143 10.073639 10.139033 9.241102 8.182297 34 H 5.102326 5.998085 5.845658 4.729275 3.534900 35 H 6.804441 8.074364 8.403125 7.546241 6.171278 36 H 2.932167 4.252798 5.275734 5.289113 4.292062 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246781 9.039201 8.661639 7.387512 6.404977 42 H 11.923426 12.918989 12.744601 11.533594 10.414959 43 H 11.065212 12.224269 12.324732 11.274526 10.011887 44 H 7.094909 8.253652 8.566947 7.790846 6.554482 45 H 5.426253 6.526759 6.825525 6.107166 4.917449 46 H 6.440461 7.428090 7.307351 6.150500 4.919906 47 H 6.779515 7.936381 8.091958 7.127338 5.814937 48 H 7.831841 8.934886 8.934867 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626020 5.614246 6.433240 7.194576 7.204485 33 H 3.176301 3.711923 4.125842 4.112281 3.624220 34 H 3.195795 3.611692 4.996599 5.879337 5.635598 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033458 9.220985 37 H 8.340562 9.143426 10.514072 11.166309 10.527651 38 H 10.055265 10.628571 12.014134 12.850199 12.390109 39 H 8.143799 8.172692 9.454046 10.591836 10.577459 40 H 5.892825 6.116297 7.454055 8.466902 8.313155 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938694 4.996663 4.060854 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192232 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469431 0.000000 33 H 3.117041 4.163293 0.000000 34 H 4.434857 5.044020 4.993955 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861266 8.764090 8.543512 5.214779 5.207965 37 H 9.150609 8.408797 9.278399 5.630679 6.818238 38 H 11.044605 9.160872 10.911470 7.021572 8.942622 39 H 9.440488 7.427989 9.520411 5.018695 8.083993 40 H 7.126384 6.498626 7.599720 2.751424 5.630539 41 H 3.369672 5.279328 4.275077 3.172778 4.523959 42 H 3.390752 7.975447 4.879348 6.933501 6.066877 43 H 2.136528 7.992425 4.119445 6.556798 4.579391 44 H 2.813771 5.156424 2.672527 3.645166 2.555726 45 H 4.109714 4.603861 3.784599 2.558796 3.023242 46 H 4.246726 7.427925 6.272344 2.645036 3.063049 47 H 4.425813 8.602360 6.839904 3.872950 2.511967 48 H 3.061890 7.887104 5.750253 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312117 0.000000 38 H 4.712109 2.456400 0.000000 39 H 6.303042 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803410 10.084940 7.322887 5.424664 42 H 11.096203 12.249349 13.921517 11.566320 9.484678 43 H 9.735218 11.177708 13.144225 11.542896 9.235256 44 H 6.029994 7.106914 9.060892 8.306001 6.113336 45 H 4.832898 5.529012 7.345018 6.678310 4.606750 46 H 5.806809 6.876038 8.452962 6.377221 4.041442 47 H 5.372150 6.964946 8.865019 7.546036 5.158691 48 H 6.702961 8.111827 9.923884 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053972 4.766584 4.410883 47 H 4.896052 6.869611 5.980936 4.904250 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524570149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000033 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2460 1408. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000089 0.000000746 0.000000467 2 9 0.000000364 0.000001118 0.000000685 3 9 -0.000000478 0.000000259 -0.000000177 4 8 -0.000000086 -0.000000111 -0.000000170 5 7 0.000000644 -0.000000283 0.000000453 6 7 0.000000745 -0.000000533 0.000000116 7 7 0.000001375 -0.000000585 0.000000439 8 7 -0.000000122 0.000000116 -0.000000207 9 7 -0.000000422 -0.000002093 -0.000001210 10 6 0.000000991 -0.000000744 0.000000055 11 6 0.000000924 -0.000000248 0.000000473 12 6 0.000000597 0.000000210 0.000000326 13 6 -0.000000040 0.000000379 0.000000180 14 6 -0.000000212 0.000000590 0.000000184 15 6 -0.000000736 0.000000890 0.000000014 16 6 -0.000000200 0.000000523 0.000000210 17 6 -0.000000112 0.000000407 0.000000113 18 6 -0.000000176 -0.000000022 -0.000000049 19 6 -0.000000375 -0.000001711 -0.000001017 20 6 -0.000000159 -0.000000460 -0.000000400 21 6 -0.000000031 -0.000000640 -0.000000204 22 6 -0.000000037 -0.000001068 -0.000000516 23 6 -0.000000248 -0.000001352 -0.000000743 24 6 -0.000000450 -0.000001158 -0.000000712 25 6 -0.000000373 -0.000000716 -0.000000599 26 6 -0.000000044 0.000000506 0.000000208 27 6 -0.000000241 0.000000292 0.000000018 28 6 -0.000000398 0.000000551 0.000000039 29 6 -0.000000130 0.000000855 0.000000321 30 6 0.000000058 0.000001084 0.000000586 31 6 0.000000050 0.000000967 0.000000459 32 1 0.000001069 -0.000001214 0.000000028 33 1 0.000000931 0.000000227 0.000000553 34 1 -0.000000210 -0.000000158 -0.000000100 35 1 -0.000000031 0.000001003 0.000000438 36 1 0.000000022 0.000000356 0.000000174 37 1 0.000000167 -0.000000441 -0.000000085 38 1 0.000000053 -0.000001162 -0.000000509 39 1 -0.000000644 -0.000001362 -0.000000992 40 1 -0.000000525 -0.000000628 -0.000000574 41 1 -0.000000385 -0.000000002 -0.000000186 42 1 -0.000000215 0.000001016 0.000000360 43 1 0.000000182 0.000001409 0.000000740 44 1 0.000000701 0.000000493 0.000000632 45 1 0.000000575 0.000000061 0.000000319 46 1 -0.000000853 0.000000549 -0.000000210 47 1 -0.000000849 0.000001080 0.000000024 48 1 -0.000000758 0.000001003 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000038 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 113 DE= 5.05D-11 DEPred=-2.38D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00192 0.00251 0.00307 0.00403 0.00510 Eigenvalues --- 0.00806 0.00943 0.01197 0.01434 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02141 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02247 0.02253 0.02267 0.02298 0.02401 Eigenvalues --- 0.02486 0.02509 0.03104 0.04627 0.04647 Eigenvalues --- 0.04876 0.05121 0.05466 0.05541 0.05582 Eigenvalues --- 0.05727 0.06019 0.06619 0.06714 0.07175 Eigenvalues --- 0.07403 0.08496 0.08551 0.09887 0.12621 Eigenvalues --- 0.15033 0.15573 0.15813 0.15904 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16016 Eigenvalues --- 0.16019 0.16117 0.16186 0.16890 0.18471 Eigenvalues --- 0.18943 0.19268 0.20802 0.22015 0.22110 Eigenvalues --- 0.22430 0.22977 0.23101 0.23388 0.23899 Eigenvalues --- 0.24009 0.24581 0.24779 0.24858 0.24974 Eigenvalues --- 0.25085 0.25140 0.25812 0.26191 0.26737 Eigenvalues --- 0.27500 0.29432 0.29466 0.29594 0.31172 Eigenvalues --- 0.32580 0.33471 0.34436 0.34481 0.34519 Eigenvalues --- 0.34589 0.34691 0.34800 0.35327 0.35364 Eigenvalues --- 0.35415 0.35445 0.35476 0.35492 0.35616 Eigenvalues --- 0.35691 0.35962 0.36041 0.36361 0.37052 Eigenvalues --- 0.39744 0.40372 0.40965 0.41808 0.42337 Eigenvalues --- 0.42879 0.44257 0.45361 0.45700 0.46545 Eigenvalues --- 0.46791 0.46816 0.47449 0.47534 0.47900 Eigenvalues --- 0.48033 0.48574 0.49095 0.50567 0.51337 Eigenvalues --- 0.52250 0.53671 0.54122 0.56112 0.59240 Eigenvalues --- 0.63562 0.67452 1.26040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.72164567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91590811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55938 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07539 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 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D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.306236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979813 6.699718 2 9 0 -1.992312 10.817549 2.789942 3 9 0 2.392321 9.343744 -0.040618 4 8 0 1.083737 8.428032 4.481594 5 7 0 1.110682 11.215301 5.090258 6 7 0 2.126696 10.941883 5.936933 7 7 0 2.679311 12.653599 4.564461 8 7 0 -0.489482 7.380065 6.492420 9 7 0 3.766431 4.199190 11.971753 10 6 0 3.039813 11.829185 5.581832 11 6 0 1.457625 12.233495 4.281780 12 6 0 -0.109579 10.439136 5.114531 13 6 0 -0.053060 9.196332 4.183065 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370230 7.119805 3.456188 16 6 0 -1.475517 7.895927 5.810565 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030265 7.772279 19 6 0 2.981150 4.681233 11.261765 20 6 0 0.123520 6.433293 8.681888 21 6 0 -0.110668 6.362359 10.063644 22 6 0 0.819959 5.786400 10.912734 23 6 0 2.016244 5.273109 10.389649 24 6 0 2.265801 5.345162 9.011983 25 6 0 1.325336 5.920532 8.171774 26 6 0 0.072413 9.645730 2.731194 27 6 0 1.188935 9.284081 1.975297 28 6 0 1.303898 9.708455 0.660223 29 6 0 0.340392 10.492294 0.044439 30 6 0 -0.778141 10.860161 0.785750 31 6 0 -0.891004 10.436040 2.100110 32 1 0 3.998006 11.886353 6.081059 33 1 0 0.798237 12.634418 3.524716 34 1 0 0.897258 7.979437 5.330464 35 1 0 -2.210778 8.980026 4.144365 36 1 0 -2.733867 7.070140 8.961170 37 1 0 -1.020754 6.775642 10.485741 38 1 0 0.630741 5.739024 11.979688 39 1 0 3.190686 4.948112 8.607401 40 1 0 1.513783 5.969385 7.105204 41 1 0 1.961271 8.671027 2.422526 42 1 0 0.463672 10.805035 -0.986295 43 1 0 -1.564409 11.471546 0.356837 44 1 0 -0.941922 11.087663 4.836912 45 1 0 -0.251069 10.115333 6.147006 46 1 0 -0.490835 6.496992 3.635827 47 1 0 -2.265880 6.520287 3.637774 48 1 0 -1.371856 7.427841 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447384 3.883070 5.609922 2.853081 0.000000 6 N 5.940215 5.185098 6.193199 3.086296 1.350518 7 N 7.633313 5.323914 5.678404 4.517537 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385843 9 N 9.349136 12.699270 13.139698 9.010129 10.180068 10 C 7.220187 5.842973 6.181311 4.074874 2.083277 11 C 6.595775 4.016534 5.282750 3.829003 1.345632 12 C 4.088687 3.015227 5.833948 2.422633 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715505 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932419 4.269135 17 C 1.714591 6.346919 9.525772 4.976483 5.928280 18 C 2.543190 6.359246 8.774848 4.071426 5.348608 19 C 8.188744 11.582810 12.240490 7.975550 9.180424 20 C 3.982807 7.642870 9.471024 4.747996 6.061509 21 C 4.699171 8.734760 10.828191 6.070658 7.055303 22 C 6.073735 9.959974 11.623379 6.957540 7.966097 23 C 6.764584 10.225697 11.202767 6.762265 8.013316 24 C 6.297178 9.316241 9.897184 5.605871 7.153514 25 C 4.981852 7.996980 8.961039 4.468037 6.129959 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155229 30 C 6.932240 2.343675 3.610296 4.800116 4.714082 31 C 5.611860 1.354363 4.068912 3.688246 3.681709 32 H 8.008382 6.917926 6.820412 4.797003 3.125481 33 H 6.775817 3.409996 5.106980 4.323287 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251778 35 H 2.846024 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040246 6.851779 37 H 4.423350 8.746785 11.359950 6.573360 7.305123 38 H 6.769945 10.822350 12.672211 7.978558 8.813864 39 H 7.122434 9.754824 9.733817 5.794080 7.481602 40 H 4.926480 7.376916 7.951157 3.621217 5.634016 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124658 43 H 7.374781 2.555546 4.510125 5.769686 5.443074 44 H 4.150137 2.316542 6.160255 3.362021 2.072115 45 H 3.497723 3.846416 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631257 5.190633 47 H 3.463406 4.388635 6.572770 3.946068 5.962720 48 H 4.611386 3.467148 4.882058 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447358 0.000000 9 N 9.196287 11.292778 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978773 0.000000 11 C 2.203508 1.322465 5.677493 11.358535 2.087324 12 C 2.435165 3.603378 3.376509 10.048973 3.474087 13 C 3.297626 4.423122 2.970254 10.011173 4.295850 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743768 6.946217 3.172090 10.364850 6.793019 16 C 4.719084 6.438230 1.305107 8.894049 5.992582 17 C 6.040679 8.045471 2.306748 7.760500 7.356298 18 C 5.254925 7.380236 1.378678 6.862403 6.562651 19 C 8.263151 10.416506 6.486573 1.163234 9.130077 20 C 5.645784 7.885269 2.462908 5.393073 6.872464 21 C 6.558017 8.809352 3.732675 4.832399 7.739403 22 C 7.283211 9.534997 4.877866 3.510335 8.358320 23 C 7.209291 9.425715 5.089825 2.592202 8.194202 24 C 6.387376 8.565320 4.252131 3.510752 7.376151 25 C 5.554337 7.757587 2.871242 4.833405 6.675285 26 C 4.022046 4.382244 4.426712 11.344536 4.658226 27 C 4.395709 4.503182 5.181386 11.507769 4.786481 28 C 5.481059 5.080228 6.530860 12.820561 5.633217 29 C 6.173694 5.529230 7.207712 13.914084 6.303719 30 C 5.914342 5.426698 6.690327 13.789429 6.206302 31 C 4.907504 4.872139 5.365872 12.571369 5.432730 32 H 2.101094 2.151207 6.372864 9.687434 1.081956 33 H 3.232378 2.149390 6.170390 12.301044 3.147187 34 H 3.264262 5.060658 1.905895 8.162668 4.412968 35 H 5.086833 6.130627 3.322062 10.947667 6.144325 36 H 6.910968 8.933564 3.350827 7.717501 8.209983 37 H 6.925003 9.127015 4.073597 5.635910 8.128643 38 H 8.113108 10.343770 5.835926 3.493379 9.155668 39 H 6.647463 8.716731 4.891950 3.494457 7.518378 40 H 5.144537 7.245174 2.525588 5.647239 6.243933 41 H 4.187506 4.578685 4.923089 10.697835 4.595480 42 H 7.121479 6.255968 8.280706 14.914973 7.129213 43 H 6.711354 6.091840 7.452588 14.704125 6.973330 44 H 3.263084 3.954708 4.085547 10.978415 4.118128 45 H 2.526081 4.187406 2.767280 9.223271 3.753214 46 H 5.648328 6.986844 2.989974 9.638043 6.684661 47 H 6.643144 7.932917 3.470419 10.546633 7.753330 48 H 6.086304 6.954974 4.179108 11.326750 6.993504 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534457 0.000000 16 C 5.454814 2.969539 2.522537 1.504352 2.481238 17 C 7.214759 4.789602 4.817590 3.915574 4.672449 18 C 6.681892 4.387864 4.269908 3.670713 4.346585 19 C 10.396056 8.971875 8.927515 8.919752 9.263270 20 C 7.401562 5.369091 5.282515 4.933462 5.478186 21 C 8.388070 6.412006 6.528087 6.146235 6.768950 22 C 9.270447 7.492072 7.594619 7.344523 7.885111 23 C 9.277127 7.683347 7.628589 7.543235 7.934190 24 C 8.395064 6.839674 6.597505 6.598949 6.872913 25 C 7.416405 5.641232 5.342344 5.236996 5.562471 26 C 3.319586 2.518513 1.525002 2.538038 2.997855 27 C 3.753811 3.588187 2.534659 3.622758 3.664214 28 C 4.417593 4.729976 3.809727 4.770056 4.655050 29 C 4.715406 5.090298 4.354601 5.125925 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220127 6.638135 7.643813 33 H 1.081054 2.858480 3.602578 4.874222 5.926036 34 H 4.417098 2.666545 1.923658 2.469574 3.064862 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131761 5.747491 5.876879 4.951727 5.671578 37 H 8.626682 6.565159 6.820549 6.312866 7.046644 38 H 10.105428 8.352814 8.556161 8.275197 8.863436 39 H 8.648196 7.296796 6.938588 7.074614 7.214790 40 H 6.871241 5.155265 4.626778 4.613643 4.791275 41 H 4.049897 3.829037 2.726348 3.862650 3.817544 42 H 5.548067 6.138614 5.438495 6.176473 6.056383 43 H 5.011829 5.081147 4.701149 5.099717 5.346152 44 H 2.716418 1.091080 2.189687 2.810761 4.223002 45 H 3.299290 1.091271 2.177346 2.733164 4.179259 46 H 6.092718 4.227578 2.788826 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171189 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028464 2.502827 3.717663 1.403255 22 C 5.979251 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235855 6.549788 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875525 8.224672 7.967878 12.730213 9.097205 31 C 4.534458 6.863063 6.616156 11.491183 7.769880 32 H 6.779094 7.959110 7.076870 8.932383 7.177173 33 H 5.731349 7.622706 7.225770 11.308412 8.093554 34 H 2.422299 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741356 2.729880 4.583013 2.163436 38 H 6.866340 5.069026 4.648033 2.675586 3.408045 39 H 6.187516 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923133 10.616100 43 H 6.521971 8.787881 8.672033 13.626736 9.876212 44 H 3.379335 5.139161 5.008484 9.884917 6.130429 45 H 2.556996 3.927574 3.540478 8.132493 4.485907 46 H 2.766967 4.795891 4.187357 8.573599 5.083721 47 H 2.690368 4.482029 4.395353 9.436031 5.582103 48 H 3.436368 5.706801 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036097 9.076940 9.030516 7.921752 6.711693 27 C 8.697516 9.604567 9.358080 8.135704 7.051837 28 C 10.080758 10.987752 10.716411 9.471826 8.412623 29 C 10.846395 11.853069 11.707764 10.517463 9.376817 30 C 10.332234 11.439090 11.456816 10.361068 9.131151 31 C 8.978957 10.109840 10.189426 9.146389 7.884610 32 H 7.953408 8.405622 8.137956 7.374146 6.863329 33 H 9.106174 10.073660 10.139019 9.241055 8.182252 34 H 5.102338 5.998094 5.845657 4.729260 3.534882 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932161 4.252795 5.275739 5.289121 4.292070 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246791 9.039209 8.661635 7.387494 6.404959 42 H 11.923438 12.918999 12.744599 11.533579 10.414945 43 H 11.065227 12.224281 12.324732 11.274514 10.011875 44 H 7.094942 8.253679 8.566952 7.790830 6.554465 45 H 5.426285 6.526785 6.825530 6.107148 4.917428 46 H 6.440457 7.428089 7.307356 6.150513 4.919919 47 H 6.779504 7.936374 8.091962 7.127353 5.814954 48 H 7.831839 8.934886 8.934871 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626034 5.614265 6.433266 7.194604 7.204509 33 H 3.176279 3.711886 4.125805 4.112256 3.624209 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312181 9.600519 10.033459 9.220988 37 H 8.340588 9.143449 10.514095 11.166334 10.527677 38 H 10.055283 10.628587 12.014151 12.850216 12.390127 39 H 8.143774 8.172664 9.454019 10.591810 10.577436 40 H 5.892794 6.116264 7.454024 8.466874 8.313129 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324178 3.653334 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469449 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044008 4.993933 0.000000 35 H 2.835624 7.123659 4.774172 3.473888 0.000000 36 H 7.861270 8.764078 8.543535 5.214779 5.207965 37 H 9.150636 8.408837 9.278462 5.630700 6.818248 38 H 11.044624 9.160893 10.911511 7.021586 8.942629 39 H 9.440464 7.427877 9.520336 5.018671 8.083986 40 H 7.126357 6.498519 7.599642 2.751385 5.630531 41 H 3.369672 5.279345 4.275037 3.172778 4.523959 42 H 3.390752 7.975478 4.879323 6.933501 6.066879 43 H 2.136528 7.992449 4.119445 6.556798 4.579393 44 H 2.813768 5.156423 2.672539 3.645168 2.555729 45 H 4.109712 4.603857 3.784605 2.558798 3.023235 46 H 4.246723 7.427924 6.272324 2.645041 3.063049 47 H 4.425812 8.602358 6.839897 3.872952 2.511968 48 H 3.061887 7.887112 5.750237 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312098 0.000000 38 H 4.712102 2.456398 0.000000 39 H 6.303053 4.960268 4.307108 0.000000 40 H 4.764325 4.301390 4.959176 2.472164 0.000000 41 H 8.207376 8.803431 10.084954 7.322857 5.424628 42 H 11.096205 12.249373 13.921534 11.566294 9.484651 43 H 9.735223 11.177736 13.144245 11.542874 9.235232 44 H 6.030014 7.106969 9.060931 8.305969 6.113298 45 H 4.832909 5.529066 7.345056 6.678277 4.606705 46 H 5.806804 6.876030 8.452956 6.377239 4.041465 47 H 5.372140 6.964926 8.865005 7.546060 5.158722 48 H 6.702955 8.111823 9.923882 8.087078 5.702592 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090175 1.771737 0.000000 46 H 3.494474 6.390174 6.053968 4.766587 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824941 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527480310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000023 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3150 1521. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 0.000000802 0.000000341 2 9 0.000000312 0.000001136 0.000000696 3 9 -0.000000534 0.000000289 -0.000000158 4 8 -0.000000175 -0.000000044 -0.000000223 5 7 0.000000844 -0.000000013 0.000000168 6 7 0.000000918 -0.000000714 0.000000300 7 7 0.000000863 -0.000000570 0.000000170 8 7 -0.000000277 0.000000055 -0.000000006 9 7 -0.000000410 -0.000002101 -0.000001196 10 6 0.000000970 -0.000000965 0.000000246 11 6 0.000000982 -0.000000023 0.000000486 12 6 0.000000527 0.000000079 0.000000349 13 6 0.000000103 0.000000404 0.000000155 14 6 -0.000000207 0.000000646 0.000000228 15 6 -0.000000685 0.000000834 0.000000025 16 6 -0.000000124 0.000000496 0.000000103 17 6 0.000000070 0.000000355 0.000000090 18 6 -0.000000082 -0.000000075 0.000000040 19 6 -0.000000255 -0.000001802 -0.000000918 20 6 -0.000000199 -0.000000439 -0.000000294 21 6 0.000000010 -0.000000597 -0.000000405 22 6 -0.000000073 -0.000001010 -0.000000532 23 6 -0.000000380 -0.000001272 -0.000000783 24 6 -0.000000513 -0.000001152 -0.000000888 25 6 -0.000000435 -0.000000761 -0.000000508 26 6 -0.000000014 0.000000520 0.000000236 27 6 -0.000000238 0.000000309 -0.000000014 28 6 -0.000000307 0.000000461 0.000000103 29 6 -0.000000150 0.000000900 0.000000301 30 6 0.000000055 0.000001103 0.000000521 31 6 0.000000076 0.000000933 0.000000494 32 1 0.000001141 -0.000001203 0.000000049 33 1 0.000001022 0.000000148 0.000000673 34 1 -0.000000200 -0.000000178 -0.000000087 35 1 -0.000000056 0.000001004 0.000000420 36 1 0.000000069 0.000000342 0.000000217 37 1 0.000000177 -0.000000388 -0.000000093 38 1 0.000000085 -0.000001149 -0.000000483 39 1 -0.000000639 -0.000001399 -0.000000970 40 1 -0.000000552 -0.000000639 -0.000000589 41 1 -0.000000390 0.000000016 -0.000000209 42 1 -0.000000209 0.000001011 0.000000356 43 1 0.000000171 0.000001408 0.000000751 44 1 0.000000680 0.000000496 0.000000566 45 1 0.000000574 0.000000087 0.000000384 46 1 -0.000000875 0.000000557 -0.000000220 47 1 -0.000000870 0.000001079 0.000000038 48 1 -0.000000758 0.000001026 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000042 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 114 DE= -3.64D-11 DEPred=-1.31D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00192 0.00263 0.00304 0.00404 0.00492 Eigenvalues --- 0.00811 0.00946 0.01208 0.01431 0.01626 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02248 0.02254 0.02267 0.02298 0.02402 Eigenvalues --- 0.02485 0.02510 0.03108 0.04627 0.04648 Eigenvalues --- 0.04903 0.05126 0.05459 0.05540 0.05583 Eigenvalues --- 0.05714 0.06039 0.06645 0.06713 0.07171 Eigenvalues --- 0.07395 0.08499 0.08548 0.09897 0.12618 Eigenvalues --- 0.15021 0.15579 0.15822 0.15903 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16182 0.16877 0.18509 Eigenvalues --- 0.18950 0.19268 0.20807 0.22018 0.22155 Eigenvalues --- 0.22476 0.22976 0.23134 0.23382 0.23896 Eigenvalues --- 0.24006 0.24591 0.24782 0.24863 0.24973 Eigenvalues --- 0.25086 0.25139 0.25810 0.26196 0.26739 Eigenvalues --- 0.27501 0.29432 0.29461 0.29587 0.31166 Eigenvalues --- 0.32573 0.33463 0.34443 0.34488 0.34520 Eigenvalues --- 0.34607 0.34694 0.34802 0.35328 0.35377 Eigenvalues --- 0.35416 0.35446 0.35478 0.35492 0.35631 Eigenvalues --- 0.35696 0.35962 0.36028 0.36362 0.37050 Eigenvalues --- 0.39736 0.40390 0.41008 0.41819 0.42337 Eigenvalues --- 0.42892 0.44275 0.45361 0.45746 0.46544 Eigenvalues --- 0.46799 0.46817 0.47459 0.47528 0.47900 Eigenvalues --- 0.48037 0.48564 0.49117 0.50570 0.51410 Eigenvalues --- 0.52308 0.53687 0.54138 0.56097 0.59262 Eigenvalues --- 0.63521 0.67522 1.26048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.83840611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91589162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -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 0.000026 0.000004 NO Predicted change in Energy=-1.236150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979817 6.699717 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392331 9.343756 -0.040613 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126702 10.941887 5.936915 7 7 0 2.679279 12.653631 4.564463 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199171 11.971753 10 6 0 3.039804 11.829205 5.581816 11 6 0 1.457595 12.233518 4.281791 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053055 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370218 7.119798 3.456186 16 6 0 -1.475514 7.895921 5.810563 17 6 0 -2.183669 7.277724 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981142 4.681218 11.261765 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110650 6.362397 10.063649 22 6 0 0.819975 5.786434 10.912739 23 6 0 2.016238 5.273099 10.389650 24 6 0 2.265777 5.345111 9.011978 25 6 0 1.325315 5.920486 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340399 10.492299 0.044442 30 6 0 -0.778137 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100112 32 1 0 3.998002 11.886376 6.081032 33 1 0 0.798193 12.634445 3.524741 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733861 7.070148 8.961172 37 1 0 -1.020719 6.775717 10.485748 38 1 0 0.630772 5.739090 11.979698 39 1 0 3.190646 4.948027 8.607392 40 1 0 1.513748 5.969309 7.105195 41 1 0 1.961280 8.671033 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564406 11.471544 0.356839 44 1 0 -0.941929 11.087652 4.836919 45 1 0 -0.251064 10.115325 6.147009 46 1 0 -0.490822 6.496987 3.635828 47 1 0 -2.265867 6.520278 3.637769 48 1 0 -1.371841 7.427834 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447375 3.883063 5.609918 2.853087 0.000000 6 N 5.940217 5.185090 6.193175 3.086291 1.350519 7 N 7.633303 5.323899 5.678410 4.517555 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385851 9 N 9.349134 12.699271 13.139704 9.010132 10.180086 10 C 7.220186 5.842961 6.181293 4.074881 2.083277 11 C 6.595760 4.016521 5.282767 3.829024 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269137 17 C 1.714592 6.346912 9.525773 4.976482 5.928275 18 C 2.543190 6.359242 8.774849 4.071426 5.348610 19 C 8.188743 11.582810 12.240495 7.975553 9.180440 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734745 10.828182 6.070645 7.055281 22 C 6.073735 9.959961 11.623371 6.957530 7.966082 23 C 6.764583 10.225696 11.202771 6.762267 8.013329 24 C 6.297176 9.316252 9.897200 5.605887 7.153555 25 C 4.981850 7.996991 8.961055 4.468056 6.130001 26 C 5.268143 2.374805 3.627136 2.359971 3.017733 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611855 1.354363 4.068912 3.688246 3.681702 32 H 8.008386 6.917913 6.820383 4.797006 3.125481 33 H 6.775793 3.409982 5.107021 4.323313 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040245 6.851772 37 H 4.423352 8.746758 11.359930 6.573337 7.305075 38 H 6.769947 10.822331 12.672197 7.978542 8.813833 39 H 7.122431 9.754844 9.733845 5.794107 7.481666 40 H 4.926475 7.376938 7.951186 3.621255 5.634087 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124651 43 H 7.374775 2.555546 4.510125 5.769686 5.443065 44 H 4.150117 2.316543 6.160258 3.362021 2.072114 45 H 3.497715 3.846420 6.772704 2.720712 2.044753 46 H 4.208349 4.651580 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572772 3.946067 5.962721 48 H 4.611392 3.467152 4.882058 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196313 11.292817 7.632420 0.000000 10 C 1.321811 1.358183 5.751518 9.978812 0.000000 11 C 2.203509 1.322465 5.677504 11.358562 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297620 4.423128 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364844 6.793019 16 C 4.719092 6.438235 1.305107 8.894049 5.992590 17 C 6.040685 8.045467 2.306748 7.760498 7.356303 18 C 5.254936 7.380244 1.378678 6.862403 6.562665 19 C 8.263176 10.416542 6.486573 1.163234 9.130114 20 C 5.645800 7.885286 2.462908 5.393072 6.872485 21 C 6.558003 8.809334 3.732671 4.832399 7.739391 22 C 7.283204 9.534989 4.877863 3.510335 8.358317 23 C 7.209314 9.425745 5.089825 2.592202 8.194235 24 C 6.387429 8.565386 4.252133 3.510752 7.376219 25 C 5.554391 7.757649 2.871246 4.833405 6.675350 26 C 4.022031 4.382244 4.426713 11.344538 4.658216 27 C 4.395690 4.503188 5.181388 11.507773 4.786468 28 C 5.481036 5.080229 6.530861 12.820565 5.633199 29 C 6.173673 5.529223 7.207713 13.914087 6.303698 30 C 5.914325 5.426686 6.690327 13.789431 6.206283 31 C 4.907491 4.872129 5.365872 12.571371 5.432715 32 H 2.101094 2.151207 6.372883 9.687484 1.081956 33 H 3.232378 2.149389 6.170397 12.301066 3.147187 34 H 3.264266 5.060678 1.905898 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910975 8.933556 3.350827 7.717497 8.209987 37 H 6.924963 9.126964 4.073590 5.635911 8.128600 38 H 8.113084 10.343741 5.835922 3.493380 9.155645 39 H 6.647539 8.716829 4.891954 3.494457 7.518476 40 H 5.144620 7.245270 2.525594 5.647240 6.244030 41 H 4.187487 4.578700 4.923092 10.697840 4.595471 42 H 7.121457 6.255960 8.280707 14.914977 7.129190 43 H 6.711338 6.091822 7.452587 14.704127 6.973310 44 H 3.263087 3.954703 4.085541 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986857 2.989970 9.638035 6.684664 47 H 6.643143 7.932922 3.470416 10.546626 7.753332 48 H 6.086296 6.954978 4.179105 11.326744 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681894 4.387858 4.269906 3.670712 4.346585 19 C 10.396080 8.971877 8.927517 8.919751 9.263265 20 C 7.401571 5.369088 5.282514 4.933461 5.478184 21 C 8.388047 6.411980 6.528073 6.146230 6.768953 22 C 9.270433 7.492052 7.594607 7.344519 7.885112 23 C 9.277147 7.683347 7.628590 7.543234 7.934185 24 C 8.395116 6.839695 6.597518 6.598951 6.872903 25 C 7.416455 5.641255 5.342359 5.236998 5.562461 26 C 3.319594 2.518513 1.525002 2.538038 2.997857 27 C 3.753827 3.588187 2.534659 3.622759 3.664216 28 C 4.417607 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675126 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602591 4.874225 5.926048 34 H 4.417117 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131746 5.747479 5.876875 4.951728 5.671584 37 H 8.626628 6.565113 6.820523 6.312857 7.046651 38 H 10.105395 8.352782 8.556143 8.275191 8.863440 39 H 8.648276 7.296833 6.938611 7.074619 7.214776 40 H 6.871323 5.155311 4.626809 4.613650 4.791257 41 H 4.049919 3.829037 2.726348 3.862651 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179261 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779104 7.959122 7.076889 8.932430 7.177200 33 H 5.731346 7.622687 7.225766 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741363 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379325 5.139143 5.008471 9.884915 6.130420 45 H 2.556996 3.927564 3.540471 8.132491 4.485901 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482037 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403095 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030518 7.921765 6.711708 27 C 8.697505 9.604558 9.358083 8.135720 7.051853 28 C 10.080747 10.987743 10.716414 9.471841 8.412638 29 C 10.846383 11.853060 11.707767 10.517477 9.376832 30 C 10.332221 11.439079 11.456817 10.361080 9.131164 31 C 8.978943 10.109829 10.189426 9.146402 7.884623 32 H 7.953402 8.405626 8.137998 7.374225 6.863402 33 H 9.106146 10.073641 10.139034 9.241101 8.182296 34 H 5.102327 5.998085 5.845658 4.729274 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252798 5.275735 5.289113 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246781 9.039201 8.661639 7.387511 6.404976 42 H 11.923427 12.918989 12.744601 11.533594 10.414959 43 H 11.065213 12.224270 12.324732 11.274525 10.011887 44 H 7.094911 8.253654 8.566948 7.790846 6.554482 45 H 5.426256 6.526761 6.825526 6.107166 4.917449 46 H 6.440460 7.428089 7.307350 6.150500 4.919905 47 H 6.779514 7.936380 8.091957 7.127337 5.814937 48 H 7.831840 8.934886 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626020 5.614246 6.433240 7.194576 7.204485 33 H 3.176300 3.711921 4.125841 4.112280 3.624219 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220985 37 H 8.340564 9.143427 10.514074 11.166311 10.527652 38 H 10.055266 10.628572 12.014135 12.850200 12.390110 39 H 8.143798 8.172691 9.454045 10.591835 10.577458 40 H 5.892823 6.116295 7.454053 8.466901 8.313154 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938694 4.996663 4.060854 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192232 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469432 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993954 0.000000 35 H 2.835622 7.123659 4.774166 3.473888 0.000000 36 H 7.861266 8.764089 8.543512 5.214778 5.207965 37 H 9.150611 8.408800 9.278403 5.630680 6.818238 38 H 11.044606 9.160875 10.911473 7.021572 8.942623 39 H 9.440487 7.427988 9.520409 5.018694 8.083992 40 H 7.126382 6.498624 7.599717 2.751422 5.630538 41 H 3.369672 5.279328 4.275076 3.172779 4.523959 42 H 3.390752 7.975448 4.879347 6.933501 6.066877 43 H 2.136528 7.992425 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672528 3.645166 2.555725 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427925 6.272343 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887104 5.750252 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312116 0.000000 38 H 4.712109 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803411 10.084940 7.322885 5.424662 42 H 11.096203 12.249350 13.921517 11.566319 9.484677 43 H 9.735218 11.177710 13.144226 11.542895 9.235255 44 H 6.029994 7.106917 9.060894 8.306000 6.113335 45 H 4.832898 5.529015 7.345021 6.678310 4.606748 46 H 5.806809 6.876037 8.452961 6.377220 4.041441 47 H 5.372150 6.964945 8.865017 7.546036 5.158691 48 H 6.702961 8.111827 9.923884 8.087066 5.702578 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053972 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904250 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524604620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3530. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2041 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3530. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2422 1733. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000078 0.000000755 0.000000442 2 9 0.000000352 0.000001128 0.000000686 3 9 -0.000000490 0.000000263 -0.000000171 4 8 -0.000000105 -0.000000092 -0.000000158 5 7 0.000000648 -0.000000295 0.000000443 6 7 0.000000747 -0.000000526 0.000000087 7 7 0.000001358 -0.000000577 0.000000433 8 7 -0.000000139 0.000000109 -0.000000166 9 7 -0.000000412 -0.000002095 -0.000001202 10 6 0.000001009 -0.000000754 0.000000085 11 6 0.000000925 -0.000000241 0.000000482 12 6 0.000000589 0.000000220 0.000000339 13 6 -0.000000028 0.000000366 0.000000172 14 6 -0.000000212 0.000000620 0.000000189 15 6 -0.000000731 0.000000878 0.000000017 16 6 -0.000000202 0.000000515 0.000000179 17 6 -0.000000086 0.000000384 0.000000132 18 6 -0.000000161 -0.000000025 -0.000000047 19 6 -0.000000370 -0.000001724 -0.000001012 20 6 -0.000000161 -0.000000466 -0.000000366 21 6 -0.000000032 -0.000000629 -0.000000251 22 6 -0.000000059 -0.000001056 -0.000000510 23 6 -0.000000248 -0.000001347 -0.000000742 24 6 -0.000000448 -0.000001160 -0.000000744 25 6 -0.000000407 -0.000000709 -0.000000590 26 6 -0.000000037 0.000000510 0.000000202 27 6 -0.000000251 0.000000299 0.000000016 28 6 -0.000000377 0.000000534 0.000000046 29 6 -0.000000132 0.000000862 0.000000321 30 6 0.000000052 0.000001090 0.000000576 31 6 0.000000064 0.000000950 0.000000465 32 1 0.000001071 -0.000001213 0.000000022 33 1 0.000000936 0.000000217 0.000000557 34 1 -0.000000198 -0.000000165 -0.000000111 35 1 -0.000000031 0.000000997 0.000000439 36 1 0.000000033 0.000000359 0.000000172 37 1 0.000000175 -0.000000436 -0.000000089 38 1 0.000000058 -0.000001162 -0.000000500 39 1 -0.000000637 -0.000001367 -0.000000990 40 1 -0.000000527 -0.000000627 -0.000000575 41 1 -0.000000385 -0.000000000 -0.000000191 42 1 -0.000000214 0.000001016 0.000000357 43 1 0.000000180 0.000001410 0.000000740 44 1 0.000000694 0.000000489 0.000000626 45 1 0.000000576 0.000000062 0.000000323 46 1 -0.000000855 0.000000547 -0.000000212 47 1 -0.000000852 0.000001080 0.000000027 48 1 -0.000000758 0.000001007 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000032 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 115 DE= 8.64D-12 DEPred=-1.24D-11 R=-6.99D-01 Trust test=-6.99D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00194 0.00253 0.00306 0.00404 0.00507 Eigenvalues --- 0.00807 0.00944 0.01200 0.01435 0.01626 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02248 0.02253 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02510 0.03106 0.04628 0.04645 Eigenvalues --- 0.04880 0.05124 0.05465 0.05542 0.05582 Eigenvalues --- 0.05723 0.06023 0.06620 0.06713 0.07175 Eigenvalues --- 0.07393 0.08499 0.08550 0.09889 0.12624 Eigenvalues --- 0.15044 0.15570 0.15817 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16016 Eigenvalues --- 0.16019 0.16118 0.16185 0.16888 0.18490 Eigenvalues --- 0.18948 0.19266 0.20809 0.22016 0.22120 Eigenvalues --- 0.22446 0.22977 0.23105 0.23389 0.23901 Eigenvalues --- 0.24009 0.24587 0.24785 0.24860 0.24975 Eigenvalues --- 0.25085 0.25141 0.25813 0.26191 0.26744 Eigenvalues --- 0.27504 0.29434 0.29459 0.29594 0.31172 Eigenvalues --- 0.32570 0.33475 0.34433 0.34479 0.34519 Eigenvalues --- 0.34592 0.34694 0.34801 0.35328 0.35367 Eigenvalues --- 0.35415 0.35446 0.35477 0.35492 0.35617 Eigenvalues --- 0.35691 0.35962 0.36037 0.36360 0.37061 Eigenvalues --- 0.39735 0.40392 0.40978 0.41810 0.42336 Eigenvalues --- 0.42887 0.44267 0.45361 0.45707 0.46547 Eigenvalues --- 0.46794 0.46817 0.47450 0.47537 0.47897 Eigenvalues --- 0.48032 0.48585 0.49113 0.50569 0.51353 Eigenvalues --- 0.52263 0.53678 0.54128 0.56116 0.59250 Eigenvalues --- 0.63553 0.67497 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.85081632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94196995D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.735010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979812 6.699717 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392322 9.343746 -0.040617 4 8 0 1.083737 8.428031 4.481594 5 7 0 1.110681 11.215301 5.090259 6 7 0 2.126697 10.941882 5.936930 7 7 0 2.679307 12.653602 4.564463 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766430 4.199190 11.971753 10 6 0 3.039812 11.829187 5.581830 11 6 0 1.457621 12.233497 4.281782 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196331 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119804 3.456187 16 6 0 -1.475517 7.895926 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030265 7.772278 19 6 0 2.981150 4.681233 11.261765 20 6 0 0.123520 6.433293 8.681887 21 6 0 -0.110665 6.362366 10.063644 22 6 0 0.819962 5.786407 10.912734 23 6 0 2.016243 5.273109 10.389649 24 6 0 2.265797 5.345155 9.011982 25 6 0 1.325333 5.920525 8.171773 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303899 9.708457 0.660224 29 6 0 0.340393 10.492295 0.044440 30 6 0 -0.778141 10.860162 0.785750 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998006 11.886354 6.081055 33 1 0 0.798232 12.634421 3.524720 34 1 0 0.897259 7.979436 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020749 6.775654 10.485742 38 1 0 0.630746 5.739035 11.979689 39 1 0 3.190680 4.948100 8.607400 40 1 0 1.513777 5.969373 7.105202 41 1 0 1.961272 8.671027 2.422526 42 1 0 0.463673 10.805038 -0.986294 43 1 0 -1.564409 11.471547 0.356838 44 1 0 -0.941923 11.087661 4.836914 45 1 0 -0.251068 10.115331 6.147007 46 1 0 -0.490833 6.496991 3.635826 47 1 0 -2.265878 6.520286 3.637773 48 1 0 -1.371854 7.427841 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447383 3.883069 5.609921 2.853082 0.000000 6 N 5.940215 5.185097 6.193196 3.086295 1.350519 7 N 7.633312 5.323912 5.678404 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349135 12.699269 13.139699 9.010129 10.180068 10 C 7.220187 5.842972 6.181308 4.074875 2.083277 11 C 6.595773 4.016532 5.282752 3.829006 1.345632 12 C 4.088686 3.015227 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928279 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188744 11.582809 12.240490 7.975550 9.180424 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734757 10.828189 6.070656 7.055298 22 C 6.073735 9.959971 11.623377 6.957537 7.966093 23 C 6.764584 10.225696 11.202767 6.762264 8.013316 24 C 6.297178 9.316242 9.897187 5.605873 7.153518 25 C 4.981851 7.996981 8.961042 4.468040 6.129964 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932240 2.343675 3.610296 4.800116 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008383 6.917924 6.820407 4.797003 3.125481 33 H 6.775814 3.409994 5.106986 4.323290 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257894 10.605624 6.040246 6.851778 37 H 4.423350 8.746781 11.359947 6.573356 7.305114 38 H 6.769946 10.822346 12.672208 7.978555 8.813857 39 H 7.122434 9.754826 9.733821 5.794083 7.481610 40 H 4.926479 7.376919 7.951162 3.621223 5.634026 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443073 44 H 4.150135 2.316542 6.160255 3.362021 2.072115 45 H 3.497722 3.846416 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631256 5.190633 47 H 3.463407 4.388635 6.572771 3.946068 5.962720 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196288 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978775 0.000000 11 C 2.203508 1.322465 5.677494 11.358536 2.087324 12 C 2.435165 3.603378 3.376509 10.048972 3.474087 13 C 3.297625 4.423123 2.970253 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733960 15 C 5.743767 6.946218 3.172090 10.364850 6.793019 16 C 4.719085 6.438231 1.305107 8.894049 5.992583 17 C 6.040679 8.045470 2.306748 7.760500 7.356298 18 C 5.254926 7.380236 1.378678 6.862403 6.562652 19 C 8.263152 10.416508 6.486573 1.163234 9.130079 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558012 8.809347 3.732675 4.832399 7.739399 22 C 7.283207 9.534993 4.877866 3.510335 8.358317 23 C 7.209292 9.425717 5.089825 2.592202 8.194203 24 C 6.387382 8.565327 4.252131 3.510752 7.376158 25 C 5.554344 7.757594 2.871243 4.833405 6.675292 26 C 4.022043 4.382244 4.426712 11.344535 4.658225 27 C 4.395706 4.503182 5.181387 11.507769 4.786478 28 C 5.481055 5.080227 6.530860 12.820561 5.633214 29 C 6.173691 5.529229 7.207712 13.914083 6.303716 30 C 5.914340 5.426697 6.690327 13.789428 6.206299 31 C 4.907502 4.872138 5.365872 12.571369 5.432728 32 H 2.101094 2.151207 6.372866 9.687437 1.081956 33 H 3.232378 2.149390 6.170390 12.301044 3.147187 34 H 3.264262 5.060660 1.905896 8.162667 4.412969 35 H 5.086833 6.130627 3.322062 10.947667 6.144324 36 H 6.910969 8.933562 3.350827 7.717501 8.209983 37 H 6.924995 9.127006 4.073596 5.635910 8.128634 38 H 8.113102 10.343763 5.835925 3.493380 9.155662 39 H 6.647472 8.716743 4.891951 3.494457 7.518390 40 H 5.144548 7.245187 2.525589 5.647239 6.243946 41 H 4.187503 4.578687 4.923090 10.697835 4.595478 42 H 7.121475 6.255967 8.280706 14.914973 7.129209 43 H 6.711352 6.091837 7.452588 14.704125 6.973327 44 H 3.263085 3.954707 4.085545 10.978414 4.118128 45 H 2.526082 4.187406 2.767280 9.223269 3.753214 46 H 5.648327 6.986846 2.989974 9.638043 6.684661 47 H 6.643144 7.932917 3.470419 10.546633 7.753330 48 H 6.086303 6.954974 4.179107 11.326750 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214758 4.789600 4.817590 3.915574 4.672450 18 C 6.681892 4.387863 4.269908 3.670713 4.346585 19 C 10.396057 8.971873 8.927515 8.919752 9.263270 20 C 7.401562 5.369090 5.282514 4.933461 5.478186 21 C 8.388065 6.412001 6.528084 6.146234 6.768951 22 C 9.270443 7.492067 7.594616 7.344522 7.885111 23 C 9.277128 7.683346 7.628589 7.543235 7.934190 24 C 8.395070 6.839675 6.597506 6.598949 6.872912 25 C 7.416411 5.641235 5.342346 5.236996 5.562470 26 C 3.319587 2.518513 1.525002 2.538038 2.997855 27 C 3.753813 3.588187 2.534659 3.622758 3.664214 28 C 4.417595 4.729976 3.809727 4.770056 4.655051 29 C 4.715406 5.090298 4.354601 5.125925 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643813 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417100 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131758 5.747489 5.876878 4.951727 5.671579 37 H 8.626673 6.565151 6.820545 6.312864 7.046645 38 H 10.105421 8.352808 8.556157 8.275196 8.863437 39 H 8.648206 7.296800 6.938591 7.074615 7.214789 40 H 6.871252 5.155271 4.626783 4.613645 4.791273 41 H 4.049900 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011828 5.081147 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223002 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883201 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722638 3.028464 2.502827 3.717663 1.403255 22 C 5.979250 4.406236 3.774359 2.452338 2.424907 23 C 6.327683 5.206758 4.270214 1.428967 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235855 6.549788 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224672 7.967878 12.730213 9.097205 31 C 4.534457 6.863062 6.616155 11.491183 7.769879 32 H 6.779095 7.959112 7.076872 8.932386 7.177175 33 H 5.731349 7.622703 7.225769 11.308413 8.093553 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923133 10.616100 43 H 6.521971 8.787880 8.672033 13.626735 9.876212 44 H 3.379333 5.139158 5.008481 9.884915 6.130427 45 H 2.556996 3.927572 3.540476 8.132491 4.485905 46 H 2.766967 4.795892 4.187357 8.573599 5.083721 47 H 2.690368 4.482030 4.395354 9.436031 5.582104 48 H 3.436368 5.706802 5.403095 10.241343 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030516 7.921753 6.711695 27 C 8.697514 9.604565 9.358080 8.135706 7.051839 28 C 10.080756 10.987750 10.716411 9.471828 8.412625 29 C 10.846393 11.853067 11.707764 10.517464 9.376819 30 C 10.332231 11.439088 11.456815 10.361069 9.131152 31 C 8.978954 10.109838 10.189425 9.146391 7.884612 32 H 7.953404 8.405620 8.137959 7.374155 6.863337 33 H 9.106168 10.073655 10.139019 9.241060 8.182257 34 H 5.102336 5.998092 5.845656 4.729262 3.534884 35 H 6.804446 8.074367 8.403125 7.546238 6.171275 36 H 2.932162 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246789 9.039207 8.661635 7.387496 6.404961 42 H 11.923436 12.918997 12.744598 11.533581 10.414947 43 H 11.065225 12.224279 12.324732 11.274515 10.011876 44 H 7.094936 8.253674 8.566950 7.790831 6.554467 45 H 5.426279 6.526779 6.825528 6.107150 4.917430 46 H 6.440458 7.428090 7.307356 6.150512 4.919918 47 H 6.779506 7.936375 8.091962 7.127352 5.814952 48 H 7.831840 8.934886 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626032 5.614262 6.433262 7.194599 7.204505 33 H 3.176282 3.711891 4.125810 4.112259 3.624211 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312180 9.600519 10.033459 9.220988 37 H 8.340584 9.143445 10.514092 11.166330 10.527673 38 H 10.055280 10.628584 12.014148 12.850213 12.390124 39 H 8.143777 8.172668 9.454023 10.591814 10.577439 40 H 5.892799 6.116269 7.454029 8.466878 8.313133 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636802 5.956640 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469447 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044009 4.993936 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764079 8.543531 5.214779 5.207965 37 H 9.150632 8.408830 9.278451 5.630696 6.818246 38 H 11.044621 9.160887 10.911503 7.021583 8.942627 39 H 9.440467 7.427891 9.520345 5.018674 8.083987 40 H 7.126361 6.498533 7.599653 2.751390 5.630532 41 H 3.369672 5.279342 4.275042 3.172778 4.523959 42 H 3.390752 7.975473 4.879326 6.933501 6.066878 43 H 2.136528 7.992445 4.119445 6.556798 4.579393 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603857 3.784605 2.558797 3.023236 46 H 4.246723 7.427924 6.272326 2.645040 3.063049 47 H 4.425812 8.602358 6.839898 3.872952 2.511968 48 H 3.061888 7.887110 5.750240 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312101 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803428 10.084952 7.322861 5.424633 42 H 11.096205 12.249369 13.921531 11.566298 9.484655 43 H 9.735222 11.177731 13.144241 11.542877 9.235235 44 H 6.030011 7.106960 9.060923 8.305973 6.113303 45 H 4.832907 5.529057 7.345049 6.678281 4.606711 46 H 5.806805 6.876032 8.452958 6.377237 4.041462 47 H 5.372142 6.964929 8.865007 7.546058 5.158718 48 H 6.702956 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557451 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527619991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 4.64D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2460 1408. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000046 0.000000809 0.000000346 2 9 0.000000311 0.000001138 0.000000701 3 9 -0.000000531 0.000000285 -0.000000156 4 8 -0.000000183 -0.000000051 -0.000000186 5 7 0.000000840 -0.000000038 0.000000205 6 7 0.000000885 -0.000000697 0.000000259 7 7 0.000000911 -0.000000564 0.000000211 8 7 -0.000000271 0.000000064 -0.000000023 9 7 -0.000000412 -0.000002100 -0.000001197 10 6 0.000000985 -0.000000946 0.000000235 11 6 0.000000971 -0.000000053 0.000000464 12 6 0.000000521 0.000000105 0.000000363 13 6 0.000000090 0.000000378 0.000000157 14 6 -0.000000208 0.000000662 0.000000222 15 6 -0.000000683 0.000000831 0.000000016 16 6 -0.000000089 0.000000489 0.000000129 17 6 0.000000041 0.000000346 0.000000115 18 6 -0.000000096 -0.000000046 -0.000000026 19 6 -0.000000279 -0.000001788 -0.000000940 20 6 -0.000000195 -0.000000447 -0.000000291 21 6 0.000000008 -0.000000606 -0.000000355 22 6 -0.000000054 -0.000001025 -0.000000531 23 6 -0.000000370 -0.000001275 -0.000000785 24 6 -0.000000499 -0.000001157 -0.000000847 25 6 -0.000000410 -0.000000767 -0.000000527 26 6 -0.000000030 0.000000522 0.000000238 27 6 -0.000000244 0.000000312 -0.000000009 28 6 -0.000000304 0.000000467 0.000000091 29 6 -0.000000162 0.000000898 0.000000307 30 6 0.000000057 0.000001102 0.000000518 31 6 0.000000098 0.000000925 0.000000495 32 1 0.000001137 -0.000001203 0.000000051 33 1 0.000001010 0.000000152 0.000000658 34 1 -0.000000197 -0.000000162 -0.000000124 35 1 -0.000000056 0.000000996 0.000000422 36 1 0.000000064 0.000000344 0.000000214 37 1 0.000000171 -0.000000391 -0.000000095 38 1 0.000000081 -0.000001151 -0.000000492 39 1 -0.000000644 -0.000001392 -0.000000972 40 1 -0.000000554 -0.000000633 -0.000000590 41 1 -0.000000384 0.000000012 -0.000000209 42 1 -0.000000209 0.000001011 0.000000356 43 1 0.000000174 0.000001407 0.000000751 44 1 0.000000684 0.000000495 0.000000570 45 1 0.000000575 0.000000082 0.000000373 46 1 -0.000000877 0.000000555 -0.000000220 47 1 -0.000000870 0.000001081 0.000000039 48 1 -0.000000759 0.000001023 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000032 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 116 DE= -3.91D-11 DEPred=-8.74D-12 R= 4.48D+00 Trust test= 4.48D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00192 0.00262 0.00304 0.00404 0.00493 Eigenvalues --- 0.00811 0.00946 0.01206 0.01433 0.01626 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02248 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02510 0.03108 0.04626 0.04647 Eigenvalues --- 0.04900 0.05123 0.05462 0.05539 0.05583 Eigenvalues --- 0.05713 0.06039 0.06645 0.06718 0.07173 Eigenvalues --- 0.07394 0.08502 0.08548 0.09895 0.12615 Eigenvalues --- 0.14998 0.15579 0.15821 0.15905 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16016 Eigenvalues --- 0.16019 0.16116 0.16183 0.16874 0.18512 Eigenvalues --- 0.18960 0.19266 0.20788 0.22018 0.22145 Eigenvalues --- 0.22481 0.22976 0.23125 0.23384 0.23895 Eigenvalues --- 0.24008 0.24591 0.24783 0.24863 0.24974 Eigenvalues --- 0.25086 0.25139 0.25812 0.26194 0.26738 Eigenvalues --- 0.27508 0.29434 0.29455 0.29587 0.31168 Eigenvalues --- 0.32568 0.33472 0.34441 0.34486 0.34520 Eigenvalues --- 0.34607 0.34693 0.34802 0.35328 0.35377 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35630 Eigenvalues --- 0.35695 0.35962 0.36025 0.36361 0.37070 Eigenvalues --- 0.39732 0.40384 0.41007 0.41814 0.42336 Eigenvalues --- 0.42885 0.44272 0.45361 0.45719 0.46545 Eigenvalues --- 0.46795 0.46816 0.47458 0.47527 0.47897 Eigenvalues --- 0.48035 0.48589 0.49110 0.50561 0.51402 Eigenvalues --- 0.52306 0.53691 0.54142 0.56104 0.59255 Eigenvalues --- 0.63512 0.67522 1.26049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.66997908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92274672D-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 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 -0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00001 0.00001 2.58366 D16 0.54527 0.00000 0.00000 0.00001 0.00001 0.54528 D17 1.55609 0.00000 0.00000 0.00001 0.00001 1.55611 D18 -0.59004 0.00000 0.00000 0.00002 0.00002 -0.59003 D19 -2.62843 0.00000 0.00000 0.00002 0.00002 -2.62841 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D28 0.01393 0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 0.00000 0.00000 -0.00000 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0.00000 3.13952 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.329488D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343755 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936916 7 7 0 2.679281 12.653629 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199172 11.971753 10 6 0 3.039804 11.829204 5.581817 11 6 0 1.457597 12.233516 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277724 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981142 4.681219 11.261765 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819974 5.786431 10.912739 23 6 0 2.016238 5.273099 10.389649 24 6 0 2.265779 5.345115 9.011978 25 6 0 1.325317 5.920489 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975300 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886374 6.081033 33 1 0 0.798196 12.634443 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070149 8.961173 37 1 0 -1.020721 6.775711 10.485748 38 1 0 0.630769 5.739084 11.979697 39 1 0 3.190649 4.948034 8.607393 40 1 0 1.513750 5.969315 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463679 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087653 4.836918 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447376 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193177 3.086292 1.350519 7 N 7.633303 5.323900 5.678409 4.517554 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139703 9.010132 10.180085 10 C 7.220186 5.842962 6.181294 4.074880 2.083277 11 C 6.595760 4.016522 5.282766 3.829022 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188743 11.582811 12.240494 7.975553 9.180440 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055283 22 C 6.073735 9.959963 11.623372 6.957531 7.966084 23 C 6.764583 10.225697 11.202770 6.762267 8.013329 24 C 6.297176 9.316251 9.897199 5.605886 7.153553 25 C 4.981850 7.996990 8.961054 4.468054 6.129998 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917914 6.820385 4.797005 3.125481 33 H 6.775794 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746761 11.359932 6.573339 7.305079 38 H 6.769947 10.822333 12.672198 7.978543 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481661 40 H 4.926476 7.376936 7.951184 3.621252 5.634082 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150118 2.316543 6.160258 3.362021 2.072114 45 H 3.497715 3.846420 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572772 3.946067 5.962721 48 H 4.611392 3.467151 4.882058 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447372 0.000000 9 N 9.196312 11.292815 7.632421 0.000000 10 C 1.321811 1.358183 5.751517 9.978810 0.000000 11 C 2.203509 1.322465 5.677503 11.358561 2.087324 12 C 2.435166 3.603377 3.376510 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364844 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254936 7.380243 1.378678 6.862403 6.562664 19 C 8.263175 10.416540 6.486573 1.163234 9.130112 20 C 5.645799 7.885285 2.462908 5.393072 6.872484 21 C 6.558004 8.809336 3.732672 4.832399 7.739392 22 C 7.283205 9.534990 4.877864 3.510335 8.358318 23 C 7.209313 9.425744 5.089825 2.592202 8.194233 24 C 6.387426 8.565381 4.252132 3.510752 7.376214 25 C 5.554387 7.757644 2.871245 4.833405 6.675345 26 C 4.022032 4.382244 4.426713 11.344538 4.658216 27 C 4.395691 4.503187 5.181388 11.507772 4.786469 28 C 5.481038 5.080229 6.530861 12.820565 5.633200 29 C 6.173675 5.529224 7.207713 13.914087 6.303700 30 C 5.914327 5.426687 6.690327 13.789431 6.206284 31 C 4.907492 4.872130 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372882 9.687481 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264266 5.060677 1.905897 8.162670 4.412980 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910974 8.933556 3.350827 7.717498 8.209986 37 H 6.924967 9.126969 4.073590 5.635911 8.128604 38 H 8.113087 10.343744 5.835922 3.493380 9.155648 39 H 6.647534 8.716822 4.891954 3.494457 7.518469 40 H 5.144614 7.245263 2.525594 5.647240 6.244023 41 H 4.187488 4.578698 4.923092 10.697839 4.595472 42 H 7.121458 6.255961 8.280707 14.914977 7.129192 43 H 6.711340 6.091824 7.452587 14.704127 6.973312 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767281 9.223270 3.753217 46 H 5.648324 6.986856 2.989970 9.638035 6.684664 47 H 6.643143 7.932922 3.470416 10.546625 7.753332 48 H 6.086296 6.954977 4.179105 11.326744 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387859 4.269906 3.670713 4.346585 19 C 10.396079 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411982 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594608 7.344519 7.885111 23 C 9.277146 7.683348 7.628590 7.543234 7.934185 24 C 8.395112 6.839693 6.597517 6.598951 6.872903 25 C 7.416451 5.641254 5.342358 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131747 5.747480 5.876875 4.951728 5.671583 37 H 8.626633 6.565117 6.820525 6.312858 7.046650 38 H 10.105398 8.352785 8.556145 8.275192 8.863439 39 H 8.648270 7.296830 6.938609 7.074618 7.214777 40 H 6.871316 5.155307 4.626807 4.613649 4.791258 41 H 4.049918 3.829037 2.726348 3.862651 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959120 7.076887 8.932427 7.177199 33 H 5.731346 7.622688 7.225766 11.308431 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583013 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139144 5.008472 9.884915 6.130421 45 H 2.556995 3.927564 3.540472 8.132491 4.485901 46 H 2.766967 4.795895 4.187356 8.573592 5.083718 47 H 2.690369 4.482036 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604558 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707766 10.517476 9.376830 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953403 8.405626 8.137995 7.374219 6.863396 33 H 9.106148 10.073643 10.139034 9.241098 8.182293 34 H 5.102328 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324733 11.274524 10.011886 44 H 7.094914 8.253657 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150500 4.919906 47 H 6.779513 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194578 7.204487 33 H 3.176298 3.711919 4.125838 4.112279 3.624219 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527654 38 H 10.055268 10.628573 12.014136 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577456 40 H 5.892821 6.116293 7.454051 8.466898 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192232 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044019 4.993953 0.000000 35 H 2.835622 7.123659 4.774166 3.473888 0.000000 36 H 7.861266 8.764087 8.543513 5.214778 5.207965 37 H 9.150613 8.408804 9.278408 5.630681 6.818239 38 H 11.044608 9.160877 10.911477 7.021573 8.942623 39 H 9.440485 7.427980 9.520404 5.018693 8.083991 40 H 7.126380 6.498616 7.599712 2.751419 5.630537 41 H 3.369672 5.279329 4.275073 3.172779 4.523959 42 H 3.390752 7.975450 4.879345 6.933501 6.066877 43 H 2.136528 7.992427 4.119445 6.556798 4.579391 44 H 2.813771 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602359 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803413 10.084941 7.322883 5.424659 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542893 9.235253 44 H 6.029995 7.106922 9.060897 8.305998 6.113332 45 H 4.832898 5.529020 7.345024 6.678308 4.606745 46 H 5.806809 6.876037 8.452960 6.377221 4.041443 47 H 5.372150 6.964943 8.865016 7.546037 5.158693 48 H 6.702961 8.111827 9.923883 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494477 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524798265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000013 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3014 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3621 3370. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000022 0.000000776 0.000000412 2 9 0.000000348 0.000001131 0.000000688 3 9 -0.000000497 0.000000265 -0.000000168 4 8 -0.000000133 -0.000000077 -0.000000143 5 7 0.000000739 -0.000000247 0.000000431 6 7 0.000000711 -0.000000521 0.000000056 7 7 0.000001297 -0.000000513 0.000000339 8 7 -0.000000193 0.000000097 -0.000000082 9 7 -0.000000447 -0.000002073 -0.000001232 10 6 0.000000999 -0.000000855 0.000000183 11 6 0.000000887 -0.000000276 0.000000492 12 6 0.000000598 0.000000230 0.000000355 13 6 -0.000000011 0.000000366 0.000000169 14 6 -0.000000209 0.000000649 0.000000181 15 6 -0.000000721 0.000000866 0.000000014 16 6 -0.000000148 0.000000483 0.000000191 17 6 -0.000000023 0.000000351 0.000000144 18 6 -0.000000111 -0.000000015 -0.000000106 19 6 -0.000000143 -0.000001865 -0.000000808 20 6 -0.000000180 -0.000000463 -0.000000350 21 6 -0.000000029 -0.000000620 -0.000000321 22 6 -0.000000204 -0.000000991 -0.000000465 23 6 -0.000000340 -0.000001287 -0.000000825 24 6 -0.000000439 -0.000001141 -0.000000916 25 6 -0.000000459 -0.000000692 -0.000000575 26 6 -0.000000038 0.000000510 0.000000208 27 6 -0.000000263 0.000000303 0.000000023 28 6 -0.000000351 0.000000515 0.000000053 29 6 -0.000000142 0.000000871 0.000000314 30 6 0.000000043 0.000001096 0.000000575 31 6 0.000000081 0.000000935 0.000000475 32 1 0.000001102 -0.000001200 0.000000030 33 1 0.000000960 0.000000205 0.000000569 34 1 -0.000000188 -0.000000164 -0.000000128 35 1 -0.000000040 0.000000995 0.000000435 36 1 0.000000031 0.000000359 0.000000177 37 1 0.000000179 -0.000000447 -0.000000088 38 1 0.000000070 -0.000001181 -0.000000474 39 1 -0.000000607 -0.000001371 -0.000000975 40 1 -0.000000520 -0.000000620 -0.000000559 41 1 -0.000000385 0.000000001 -0.000000197 42 1 -0.000000213 0.000001016 0.000000353 43 1 0.000000181 0.000001411 0.000000742 44 1 0.000000688 0.000000486 0.000000621 45 1 0.000000575 0.000000064 0.000000313 46 1 -0.000000862 0.000000549 -0.000000212 47 1 -0.000000857 0.000001080 0.000000031 48 1 -0.000000759 0.000001010 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000040 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 117 DE= 1.86D-11 DEPred=-7.33D-12 R=-2.54D+00 Trust test=-2.54D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00193 0.00251 0.00307 0.00405 0.00516 Eigenvalues --- 0.00806 0.00943 0.01194 0.01437 0.01626 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02078 Eigenvalues --- 0.02128 0.02141 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02248 0.02253 0.02267 0.02298 0.02400 Eigenvalues --- 0.02485 0.02510 0.03105 0.04630 0.04644 Eigenvalues --- 0.04876 0.05124 0.05468 0.05543 0.05581 Eigenvalues --- 0.05726 0.06016 0.06613 0.06717 0.07177 Eigenvalues --- 0.07396 0.08501 0.08552 0.09886 0.12628 Eigenvalues --- 0.15057 0.15567 0.15821 0.15910 0.15957 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16016 Eigenvalues --- 0.16019 0.16118 0.16187 0.16889 0.18480 Eigenvalues --- 0.18942 0.19262 0.20814 0.22014 0.22102 Eigenvalues --- 0.22425 0.22977 0.23106 0.23393 0.23899 Eigenvalues --- 0.24009 0.24584 0.24784 0.24862 0.24974 Eigenvalues --- 0.25085 0.25141 0.25815 0.26193 0.26757 Eigenvalues --- 0.27511 0.29435 0.29462 0.29594 0.31175 Eigenvalues --- 0.32573 0.33478 0.34432 0.34478 0.34518 Eigenvalues --- 0.34589 0.34694 0.34802 0.35328 0.35369 Eigenvalues --- 0.35415 0.35446 0.35478 0.35492 0.35619 Eigenvalues --- 0.35692 0.35962 0.36031 0.36358 0.37081 Eigenvalues --- 0.39730 0.40386 0.41059 0.41828 0.42332 Eigenvalues --- 0.42888 0.44263 0.45363 0.45645 0.46540 Eigenvalues --- 0.46800 0.46817 0.47455 0.47536 0.47897 Eigenvalues --- 0.48031 0.48595 0.49125 0.50578 0.51340 Eigenvalues --- 0.52264 0.53684 0.54136 0.56122 0.59263 Eigenvalues --- 0.63558 0.67498 1.26050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.23600572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92553202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 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D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.513900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699718 2 9 0 -1.992312 10.817552 2.789943 3 9 0 2.392317 9.343741 -0.040620 4 8 0 1.083736 8.428032 4.481593 5 7 0 1.110684 11.215300 5.090258 6 7 0 2.126697 10.941882 5.936934 7 7 0 2.679316 12.653594 4.564460 8 7 0 -0.489482 7.380067 6.492420 9 7 0 3.766432 4.199194 11.971754 10 6 0 3.039815 11.829182 5.581832 11 6 0 1.457630 12.233491 4.281778 12 6 0 -0.109578 10.439136 5.114531 13 6 0 -0.053060 9.196332 4.183065 14 6 0 -1.352618 8.344862 4.380031 15 6 0 -1.370232 7.119806 3.456189 16 6 0 -1.475518 7.895928 5.810566 17 6 0 -2.183674 7.277716 8.054574 18 6 0 -0.864121 7.030265 7.772279 19 6 0 2.981151 4.681236 11.261766 20 6 0 0.123519 6.433294 8.681888 21 6 0 -0.110673 6.362351 10.063643 22 6 0 0.819955 5.786393 10.912733 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265805 5.345172 9.011985 25 6 0 1.325340 5.920541 8.171776 26 6 0 0.072412 9.645730 2.731194 27 6 0 1.188934 9.284080 1.975296 28 6 0 1.303896 9.708453 0.660222 29 6 0 0.340390 10.492293 0.044438 30 6 0 -0.778142 10.860162 0.785750 31 6 0 -0.891004 10.436041 2.100111 32 1 0 3.998008 11.886349 6.081061 33 1 0 0.798244 12.634413 3.524712 34 1 0 0.897258 7.979438 5.330463 35 1 0 -2.210779 8.980028 4.144366 36 1 0 -2.733868 7.070137 8.961169 37 1 0 -1.020763 6.775627 10.485739 38 1 0 0.630733 5.739010 11.979686 39 1 0 3.190694 4.948130 8.607404 40 1 0 1.513790 5.969401 7.105207 41 1 0 1.961269 8.671025 2.422524 42 1 0 0.463669 10.805035 -0.986296 43 1 0 -1.564410 11.471548 0.356838 44 1 0 -0.941921 11.087665 4.836913 45 1 0 -0.251068 10.115334 6.147006 46 1 0 -0.490837 6.496993 3.635826 47 1 0 -2.265882 6.520289 3.637775 48 1 0 -1.371859 7.427843 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447387 3.883071 5.609922 2.853080 0.000000 6 N 5.940216 5.185098 6.193203 3.086296 1.350518 7 N 7.633316 5.323915 5.678403 4.517535 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385842 9 N 9.349136 12.699270 13.139699 9.010130 10.180066 10 C 7.220189 5.842974 6.181314 4.074874 2.083277 11 C 6.595779 4.016535 5.282747 3.829000 1.345632 12 C 4.088690 3.015227 5.833949 2.422633 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932419 4.269135 17 C 1.714591 6.346920 9.525771 4.976484 5.928283 18 C 2.543190 6.359247 8.774847 4.071426 5.348608 19 C 8.188745 11.582810 12.240490 7.975550 9.180422 20 C 3.982807 7.642870 9.471024 4.747996 6.061508 21 C 4.699171 8.734763 10.828193 6.070661 7.055308 22 C 6.073734 9.959976 11.623381 6.957542 7.966101 23 C 6.764584 10.225697 11.202767 6.762265 8.013314 24 C 6.297178 9.316239 9.897182 5.605868 7.153506 25 C 4.981852 7.996977 8.961037 4.468034 6.129951 26 C 5.268147 2.374805 3.627136 2.359971 3.017738 27 C 6.424998 3.624294 2.348533 2.650550 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844375 3.617332 2.353043 4.949958 5.155230 30 C 6.932241 2.343675 3.610296 4.800116 4.714083 31 C 5.611861 1.354363 4.068912 3.688246 3.681709 32 H 8.008384 6.917927 6.820416 4.797002 3.125481 33 H 6.775821 3.409996 5.106974 4.323283 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251777 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257896 10.605624 6.040247 6.851782 37 H 4.423349 8.746790 11.359954 6.573365 7.305134 38 H 6.769945 10.822353 12.672215 7.978562 8.813871 39 H 7.122435 9.754820 9.733813 5.794074 7.481589 40 H 4.926481 7.376911 7.951152 3.621210 5.634002 41 H 6.560884 4.513687 2.589484 2.251416 3.783337 42 H 8.877831 4.504662 2.597954 5.994367 6.124659 43 H 7.374782 2.555546 4.510125 5.769686 5.443075 44 H 4.150141 2.316542 6.160255 3.362021 2.072115 45 H 3.497726 3.846415 6.772707 2.720715 2.044752 46 H 4.208341 4.651577 5.471088 2.631257 5.190632 47 H 3.463403 4.388636 6.572769 3.946068 5.962720 48 H 4.611384 3.467148 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454154 6.447356 0.000000 9 N 9.196283 11.292773 7.632422 0.000000 10 C 1.321811 1.358183 5.751499 9.978767 0.000000 11 C 2.203508 1.322465 5.677492 11.358532 2.087324 12 C 2.435165 3.603378 3.376509 10.048973 3.474087 13 C 3.297626 4.423121 2.970254 10.011173 4.295850 14 C 4.612385 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793019 16 C 4.719084 6.438230 1.305107 8.894050 5.992582 17 C 6.040680 8.045473 2.306748 7.760501 7.356299 18 C 5.254924 7.380236 1.378678 6.862404 6.562650 19 C 8.263148 10.416502 6.486574 1.163234 9.130072 20 C 5.645782 7.885268 2.462908 5.393073 6.872462 21 C 6.558021 8.809358 3.732676 4.832399 7.739408 22 C 7.283214 9.535001 4.877867 3.510336 8.358324 23 C 7.209288 9.425711 5.089825 2.592202 8.194197 24 C 6.387366 8.565308 4.252130 3.510752 7.376139 25 C 5.554327 7.757576 2.871241 4.833405 6.675273 26 C 4.022047 4.382243 4.426712 11.344536 4.658227 27 C 4.395712 4.503181 5.181386 11.507769 4.786483 28 C 5.481062 5.080227 6.530860 12.820561 5.633219 29 C 6.173697 5.529231 7.207712 13.914084 6.303721 30 C 5.914344 5.426699 6.690327 13.789429 6.206304 31 C 4.907506 4.872140 5.365872 12.571369 5.432731 32 H 2.101094 2.151207 6.372862 9.687428 1.081956 33 H 3.232378 2.149389 6.170388 12.301041 3.147187 34 H 3.264261 5.060655 1.905896 8.162668 4.412966 35 H 5.086833 6.130627 3.322062 10.947667 6.144325 36 H 6.910969 8.933566 3.350827 7.717502 8.209985 37 H 6.925013 9.127027 4.073598 5.635910 8.128654 38 H 8.113115 10.343778 5.835926 3.493380 9.155676 39 H 6.647448 8.716713 4.891949 3.494458 7.518359 40 H 5.144520 7.245156 2.525586 5.647240 6.243914 41 H 4.187510 4.578683 4.923089 10.697835 4.595482 42 H 7.121482 6.255969 8.280706 14.914973 7.129215 43 H 6.711356 6.091841 7.452588 14.704125 6.973332 44 H 3.263084 3.954708 4.085547 10.978415 4.118128 45 H 2.526080 4.187406 2.767280 9.223270 3.753213 46 H 5.648329 6.986842 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546635 7.753330 48 H 6.086305 6.954973 4.179108 11.326752 6.993504 11 12 13 14 15 11 C 0.000000 12 C 2.523753 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534457 0.000000 16 C 5.454814 2.969539 2.522537 1.504352 2.481238 17 C 7.214762 4.789604 4.817591 3.915573 4.672448 18 C 6.681892 4.387865 4.269909 3.670713 4.346585 19 C 10.396053 8.971874 8.927516 8.919753 9.263272 20 C 7.401561 5.369092 5.282515 4.933462 5.478186 21 C 8.388076 6.412011 6.528090 6.146236 6.768949 22 C 9.270451 7.492076 7.594621 7.344524 7.885110 23 C 9.277124 7.683346 7.628589 7.543236 7.934191 24 C 8.395055 6.839668 6.597502 6.598949 6.872916 25 C 7.416396 5.641227 5.342341 5.236995 5.562473 26 C 3.319585 2.518513 1.525002 2.538038 2.997854 27 C 3.753809 3.588187 2.534659 3.622758 3.664213 28 C 4.417592 4.729976 3.809727 4.770056 4.655049 29 C 4.715405 5.090299 4.354601 5.125925 5.093126 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127964 3.614695 32 H 3.132323 4.461039 5.220127 6.638135 7.643814 33 H 1.081053 2.858480 3.602575 4.874221 5.926034 34 H 4.417095 2.666545 1.923657 2.469575 3.064863 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131764 5.747493 5.876880 4.951727 5.671577 37 H 8.626694 6.565168 6.820554 6.312867 7.046642 38 H 10.105436 8.352820 8.556164 8.275198 8.863435 39 H 8.648182 7.296788 6.938583 7.074613 7.214794 40 H 6.871225 5.155255 4.626772 4.613642 4.791279 41 H 4.049894 3.829037 2.726348 3.862650 3.817543 42 H 5.548066 6.138614 5.438495 6.176473 6.056382 43 H 5.011829 5.081147 4.701149 5.099717 5.346152 44 H 2.716419 1.091080 2.189687 2.810762 4.223002 45 H 3.299290 1.091271 2.177345 2.733163 4.179259 46 H 6.092716 4.227578 2.788826 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740267 6.610841 5.699174 0.000000 20 C 3.597320 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028463 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247863 5.755891 10.289685 6.762626 27 C 4.871916 7.235855 6.549788 10.518401 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875525 8.224673 7.967878 12.730213 9.097206 31 C 4.534458 6.863064 6.616156 11.491183 7.769880 32 H 6.779094 7.959111 7.076869 8.932377 7.177171 33 H 5.731349 7.622709 7.225771 11.308409 8.093553 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741354 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634031 2.675963 3.408639 40 H 3.784649 4.035373 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751450 6.896694 42 H 7.643342 10.059211 9.629358 13.923133 10.616100 43 H 6.521972 8.787881 8.672033 13.626736 9.876212 44 H 3.379336 5.139164 5.008485 9.884916 6.130430 45 H 2.556996 3.927576 3.540479 8.132492 4.485907 46 H 2.766967 4.795889 4.187357 8.573601 5.083722 47 H 2.690367 4.482026 4.395353 9.436033 5.582103 48 H 3.436368 5.706800 5.403095 10.241345 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036100 9.076942 9.030516 7.921749 6.711691 27 C 8.697519 9.604569 9.358081 8.135702 7.051834 28 C 10.080760 10.987754 10.716411 9.471823 8.412620 29 C 10.846397 11.853072 11.707765 10.517460 9.376815 30 C 10.332236 11.439092 11.456816 10.361065 9.131148 31 C 8.978959 10.109843 10.189426 9.146387 7.884607 32 H 7.953412 8.405625 8.137951 7.374133 6.863316 33 H 9.106180 10.073664 10.139017 9.241046 8.182244 34 H 5.102340 5.998096 5.845657 4.729258 3.534878 35 H 6.804447 8.074369 8.403125 7.546237 6.171273 36 H 2.932160 4.252794 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246793 9.039211 8.661635 7.387491 6.404956 42 H 11.923441 12.919001 12.744599 11.533577 10.414942 43 H 11.065230 12.224284 12.324732 11.274511 10.011872 44 H 7.094947 8.253683 8.566952 7.790825 6.554460 45 H 5.426291 6.526789 6.825529 6.107143 4.917422 46 H 6.440456 7.428089 7.307358 6.150516 4.919922 47 H 6.779501 7.936372 8.091963 7.127357 5.814957 48 H 7.831839 8.934886 8.934872 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626036 5.614268 6.433270 7.194607 7.204512 33 H 3.176276 3.711881 4.125800 4.112252 3.624207 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340593 9.143454 10.514100 11.166338 10.527682 38 H 10.055287 10.628591 12.014154 12.850220 12.390131 39 H 8.143769 8.172660 9.454015 10.591806 10.577431 40 H 5.892789 6.116259 7.454019 8.466869 8.313124 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324177 3.653333 4.731677 5.436123 5.219456 47 H 4.007230 4.726323 5.636801 5.956639 5.402029 48 H 2.666369 3.192231 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469451 0.000000 33 H 3.117032 4.163293 0.000000 34 H 4.434857 5.044007 4.993930 0.000000 35 H 2.835624 7.123659 4.774173 3.473888 0.000000 36 H 7.861271 8.764079 8.543539 5.214780 5.207964 37 H 9.150641 8.408849 9.278473 5.630704 6.818250 38 H 11.044628 9.160901 10.911519 7.021590 8.942630 39 H 9.440460 7.427857 9.520322 5.018667 8.083985 40 H 7.126352 6.498499 7.599628 2.751377 5.630530 41 H 3.369672 5.279347 4.275032 3.172778 4.523958 42 H 3.390752 7.975482 4.879319 6.933501 6.066879 43 H 2.136528 7.992451 4.119444 6.556798 4.579393 44 H 2.813768 5.156423 2.672541 3.645167 2.555730 45 H 4.109712 4.603856 3.784606 2.558797 3.023235 46 H 4.246722 7.427924 6.272320 2.645041 3.063049 47 H 4.425812 8.602358 6.839895 3.872952 2.511968 48 H 3.061887 7.887113 5.750235 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312094 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303055 4.960268 4.307108 0.000000 40 H 4.764328 4.301391 4.959176 2.472164 0.000000 41 H 8.207376 8.803436 10.084958 7.322852 5.424622 42 H 11.096205 12.249377 13.921537 11.566290 9.484646 43 H 9.735223 11.177740 13.144248 11.542870 9.235228 44 H 6.030017 7.106978 9.060936 8.305962 6.113289 45 H 4.832912 5.529076 7.345063 6.678269 4.606694 46 H 5.806803 6.876028 8.452956 6.377243 4.041471 47 H 5.372138 6.964921 8.865002 7.546066 5.158729 48 H 6.702954 8.111822 9.923882 8.087081 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771737 0.000000 46 H 3.494472 6.390173 6.053967 4.766587 4.410884 47 H 4.896049 6.869609 5.980935 4.904256 4.824941 48 H 3.557451 5.127817 4.538182 4.413582 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527608592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000022 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3144 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1352. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3135 1508. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000032 0.000000788 0.000000376 2 9 0.000000298 0.000001136 0.000000708 3 9 -0.000000530 0.000000291 -0.000000162 4 8 -0.000000144 -0.000000065 -0.000000265 5 7 0.000000699 -0.000000106 0.000000168 6 7 0.000000990 -0.000000688 0.000000331 7 7 0.000000955 -0.000000648 0.000000285 8 7 -0.000000306 0.000000100 -0.000000132 9 7 -0.000000435 -0.000002089 -0.000001216 10 6 0.000000967 -0.000000861 0.000000136 11 6 0.000001074 0.000000037 0.000000515 12 6 0.000000497 0.000000030 0.000000346 13 6 0.000000094 0.000000428 0.000000149 14 6 -0.000000219 0.000000637 0.000000243 15 6 -0.000000667 0.000000833 0.000000028 16 6 -0.000000014 0.000000483 0.000000092 17 6 -0.000000029 0.000000371 0.000000107 18 6 -0.000000142 -0.000000056 0.000000062 19 6 -0.000000346 -0.000001739 -0.000001007 20 6 -0.000000170 -0.000000462 -0.000000249 21 6 0.000000005 -0.000000603 -0.000000362 22 6 0.000000073 -0.000001081 -0.000000574 23 6 -0.000000383 -0.000001279 -0.000000745 24 6 -0.000000513 -0.000001168 -0.000000752 25 6 -0.000000385 -0.000000781 -0.000000519 26 6 -0.000000036 0.000000522 0.000000257 27 6 -0.000000219 0.000000311 -0.000000038 28 6 -0.000000333 0.000000469 0.000000117 29 6 -0.000000150 0.000000900 0.000000306 30 6 0.000000084 0.000001095 0.000000488 31 6 0.000000084 0.000000936 0.000000505 32 1 0.000001088 -0.000001209 0.000000026 33 1 0.000000973 0.000000160 0.000000636 34 1 -0.000000219 -0.000000182 -0.000000057 35 1 -0.000000057 0.000001008 0.000000417 36 1 0.000000091 0.000000338 0.000000211 37 1 0.000000170 -0.000000374 -0.000000094 38 1 0.000000086 -0.000001142 -0.000000502 39 1 -0.000000657 -0.000001397 -0.000000969 40 1 -0.000000564 -0.000000636 -0.000000612 41 1 -0.000000380 0.000000013 -0.000000209 42 1 -0.000000210 0.000001007 0.000000366 43 1 0.000000169 0.000001406 0.000000756 44 1 0.000000685 0.000000513 0.000000544 45 1 0.000000574 0.000000088 0.000000405 46 1 -0.000000880 0.000000558 -0.000000222 47 1 -0.000000875 0.000001080 0.000000039 48 1 -0.000000759 0.000001030 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000044 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 118 DE= -1.68D-11 DEPred=-1.51D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00193 0.00268 0.00304 0.00407 0.00494 Eigenvalues --- 0.00811 0.00947 0.01205 0.01434 0.01625 Eigenvalues --- 0.01799 0.01922 0.02040 0.02069 0.02080 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02297 0.02402 Eigenvalues --- 0.02485 0.02510 0.03109 0.04628 0.04648 Eigenvalues --- 0.04905 0.05122 0.05464 0.05538 0.05583 Eigenvalues --- 0.05708 0.06039 0.06651 0.06717 0.07176 Eigenvalues --- 0.07393 0.08502 0.08552 0.09900 0.12612 Eigenvalues --- 0.14979 0.15583 0.15824 0.15904 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16116 0.16185 0.16868 0.18521 Eigenvalues --- 0.18953 0.19265 0.20776 0.22019 0.22145 Eigenvalues --- 0.22485 0.22977 0.23118 0.23386 0.23900 Eigenvalues --- 0.24007 0.24587 0.24783 0.24860 0.24974 Eigenvalues --- 0.25086 0.25139 0.25812 0.26199 0.26729 Eigenvalues --- 0.27511 0.29431 0.29464 0.29592 0.31174 Eigenvalues --- 0.32553 0.33461 0.34440 0.34484 0.34520 Eigenvalues --- 0.34603 0.34694 0.34802 0.35328 0.35374 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35628 Eigenvalues --- 0.35693 0.35962 0.36034 0.36362 0.37055 Eigenvalues --- 0.39728 0.40353 0.41038 0.41824 0.42336 Eigenvalues --- 0.42879 0.44276 0.45358 0.45698 0.46544 Eigenvalues --- 0.46788 0.46816 0.47452 0.47525 0.47891 Eigenvalues --- 0.48030 0.48581 0.49095 0.50551 0.51405 Eigenvalues --- 0.52322 0.53704 0.54147 0.56110 0.59252 Eigenvalues --- 0.63530 0.67492 1.26071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.71457246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92794765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.599050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699718 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343754 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126702 10.941888 5.936915 7 7 0 2.679281 12.653630 4.564462 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766420 4.199170 11.971753 10 6 0 3.039804 11.829205 5.581816 11 6 0 1.457596 12.233517 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053055 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380029 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475513 7.895922 5.810563 17 6 0 -2.183669 7.277724 8.054576 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681888 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819973 5.786431 10.912739 23 6 0 2.016238 5.273099 10.389650 24 6 0 2.265779 5.345115 9.011978 25 6 0 1.325317 5.920489 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303906 9.708461 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886376 6.081033 33 1 0 0.798195 12.634444 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733861 7.070149 8.961173 37 1 0 -1.020721 6.775710 10.485748 38 1 0 0.630769 5.739083 11.979697 39 1 0 3.190649 4.948033 8.607393 40 1 0 1.513750 5.969315 7.105196 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087653 4.836918 45 1 0 -0.251064 10.115326 6.147009 46 1 0 -0.490822 6.496987 3.635828 47 1 0 -2.265867 6.520279 3.637770 48 1 0 -1.371841 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638671 4.246594 4.795969 0.000000 5 N 5.447376 3.883063 5.609918 2.853087 0.000000 6 N 5.940217 5.185090 6.193177 3.086292 1.350519 7 N 7.633303 5.323899 5.678410 4.517555 2.192204 8 N 2.556038 5.270971 7.405500 2.759834 4.385851 9 N 9.349135 12.699271 13.139704 9.010133 10.180087 10 C 7.220186 5.842961 6.181295 4.074881 2.083277 11 C 6.595760 4.016522 5.282766 3.829022 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348610 19 C 8.188744 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747997 6.061516 21 C 4.699172 8.734747 10.828183 6.070647 7.055284 22 C 6.073735 9.959963 11.623372 6.957531 7.966085 23 C 6.764583 10.225697 11.202771 6.762267 8.013330 24 C 6.297176 9.316251 9.897199 5.605886 7.153554 25 C 4.981850 7.996990 8.961054 4.468054 6.129999 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595487 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611855 1.354363 4.068912 3.688246 3.681702 32 H 8.008386 6.917914 6.820385 4.797006 3.125481 33 H 6.775794 3.409982 5.107019 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293181 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746761 11.359932 6.573339 7.305080 38 H 6.769947 10.822333 12.672199 7.978544 8.813838 39 H 7.122432 9.754842 9.733843 5.794105 7.481662 40 H 4.926475 7.376936 7.951184 3.621252 5.634082 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150117 2.316543 6.160258 3.362021 2.072114 45 H 3.497715 3.846420 6.772705 2.720713 2.044753 46 H 4.208349 4.651580 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572772 3.946067 5.962721 48 H 4.611392 3.467152 4.882058 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196314 11.292817 7.632421 0.000000 10 C 1.321811 1.358183 5.751517 9.978813 0.000000 11 C 2.203509 1.322465 5.677504 11.358563 2.087323 12 C 2.435166 3.603378 3.376510 10.048978 3.474087 13 C 3.297621 4.423127 2.970255 10.011176 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364844 6.793020 16 C 4.719091 6.438235 1.305107 8.894049 5.992590 17 C 6.040685 8.045467 2.306748 7.760499 7.356303 18 C 5.254937 7.380244 1.378678 6.862403 6.562665 19 C 8.263177 10.416542 6.486573 1.163234 9.130115 20 C 5.645800 7.885286 2.462908 5.393072 6.872485 21 C 6.558006 8.809337 3.732672 4.832399 7.739394 22 C 7.283207 9.534992 4.877864 3.510335 8.358320 23 C 7.209314 9.425745 5.089825 2.592202 8.194235 24 C 6.387427 8.565383 4.252132 3.510752 7.376216 25 C 5.554389 7.757646 2.871245 4.833405 6.675346 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395691 4.503188 5.181388 11.507773 4.786469 28 C 5.481038 5.080229 6.530861 12.820566 5.633200 29 C 6.173674 5.529224 7.207713 13.914088 6.303700 30 C 5.914326 5.426687 6.690327 13.789432 6.206284 31 C 4.907491 4.872130 5.365872 12.571372 5.432716 32 H 2.101094 2.151207 6.372883 9.687485 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264266 5.060677 1.905898 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910974 8.933557 3.350827 7.717498 8.209987 37 H 6.924968 9.126970 4.073590 5.635911 8.128606 38 H 8.113088 10.343746 5.835922 3.493380 9.155650 39 H 6.647535 8.716823 4.891954 3.494457 7.518471 40 H 5.144615 7.245264 2.525594 5.647240 6.244024 41 H 4.187488 4.578699 4.923092 10.697840 4.595472 42 H 7.121458 6.255961 8.280707 14.914977 7.129192 43 H 6.711339 6.091823 7.452587 14.704128 6.973311 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767281 9.223271 3.753217 46 H 5.648325 6.986857 2.989970 9.638035 6.684664 47 H 6.643143 7.932922 3.470416 10.546625 7.753332 48 H 6.086296 6.954977 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789591 4.817587 3.915574 4.672453 18 C 6.681894 4.387859 4.269907 3.670713 4.346585 19 C 10.396080 8.971878 8.927518 8.919751 9.263265 20 C 7.401571 5.369089 5.282514 4.933461 5.478184 21 C 8.388050 6.411983 6.528074 6.146231 6.768953 22 C 9.270436 7.492054 7.594609 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934185 24 C 8.395114 6.839694 6.597518 6.598951 6.872903 25 C 7.416452 5.641254 5.342358 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753827 3.588187 2.534659 3.622759 3.664215 28 C 4.417606 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371143 4.400294 3.851730 4.424434 4.633799 31 C 3.675126 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081054 2.858479 3.602590 4.874225 5.926047 34 H 4.417116 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131747 5.747480 5.876875 4.951728 5.671583 37 H 8.626634 6.565118 6.820526 6.312858 7.046650 38 H 10.105400 8.352786 8.556145 8.275192 8.863439 39 H 8.648271 7.296831 6.938610 7.074618 7.214776 40 H 6.871317 5.155307 4.626807 4.613649 4.791258 41 H 4.049918 3.829037 2.726348 3.862651 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179261 46 H 6.092731 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875523 8.224669 7.967876 12.730216 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769879 32 H 6.779104 7.959121 7.076888 8.932430 7.177200 33 H 5.731346 7.622689 7.225766 11.308432 8.093558 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626738 9.876211 44 H 3.379326 5.139144 5.008472 9.884916 6.130421 45 H 2.556996 3.927564 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187356 8.573591 5.083718 47 H 2.690368 4.482036 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030518 7.921765 6.711707 27 C 8.697506 9.604559 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707767 10.517476 9.376831 30 C 10.332222 11.439081 11.456817 10.361079 9.131163 31 C 8.978944 10.109831 10.189426 9.146401 7.884622 32 H 7.953405 8.405628 8.137998 7.374221 6.863398 33 H 9.106149 10.073644 10.139035 9.241099 8.182294 34 H 5.102328 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246783 9.039202 8.661639 7.387510 6.404975 42 H 11.923428 12.918990 12.744601 11.533593 10.414958 43 H 11.065215 12.224272 12.324733 11.274525 10.011886 44 H 7.094914 8.253657 8.566949 7.790845 6.554481 45 H 5.426259 6.526764 6.825528 6.107165 4.917448 46 H 6.440459 7.428089 7.307349 6.150500 4.919906 47 H 6.779513 7.936379 8.091956 7.127338 5.814937 48 H 7.831840 8.934885 8.934866 7.822092 6.539881 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614248 6.433242 7.194578 7.204487 33 H 3.176298 3.711919 4.125839 4.112279 3.624218 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850202 12.390112 39 H 8.143796 8.172689 9.454043 10.591833 10.577457 40 H 5.892821 6.116293 7.454051 8.466898 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142741 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219461 47 H 4.007231 4.726325 5.636804 5.956640 5.402030 48 H 2.666370 3.192232 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044020 4.993953 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861266 8.764088 8.543513 5.214779 5.207965 37 H 9.150613 8.408806 9.278408 5.630682 6.818240 38 H 11.044608 9.160880 10.911478 7.021574 8.942624 39 H 9.440485 7.427982 9.520405 5.018693 8.083992 40 H 7.126380 6.498617 7.599712 2.751419 5.630537 41 H 3.369672 5.279330 4.275074 3.172779 4.523959 42 H 3.390752 7.975450 4.879345 6.933501 6.066877 43 H 2.136528 7.992426 4.119444 6.556798 4.579391 44 H 2.813771 5.156423 2.672528 3.645167 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427926 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803413 10.084942 7.322884 5.424659 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144229 11.542894 9.235253 44 H 6.029995 7.106922 9.060898 8.305999 6.113332 45 H 4.832898 5.529020 7.345025 6.678308 4.606745 46 H 5.806809 6.876036 8.452960 6.377221 4.041443 47 H 5.372149 6.964943 8.865016 7.546037 5.158693 48 H 6.702961 8.111827 9.923883 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524219504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000022 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3436. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2368 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2368 1276. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000059 0.000000762 0.000000439 2 9 0.000000357 0.000001124 0.000000683 3 9 -0.000000488 0.000000262 -0.000000172 4 8 -0.000000098 -0.000000082 -0.000000170 5 7 0.000000697 -0.000000268 0.000000441 6 7 0.000000736 -0.000000547 0.000000112 7 7 0.000001321 -0.000000591 0.000000434 8 7 -0.000000138 0.000000106 -0.000000140 9 7 -0.000000402 -0.000002099 -0.000001193 10 6 0.000001013 -0.000000760 0.000000077 11 6 0.000000888 -0.000000228 0.000000452 12 6 0.000000598 0.000000231 0.000000329 13 6 -0.000000033 0.000000361 0.000000172 14 6 -0.000000213 0.000000616 0.000000189 15 6 -0.000000738 0.000000882 0.000000020 16 6 -0.000000208 0.000000507 0.000000186 17 6 -0.000000061 0.000000386 0.000000100 18 6 -0.000000143 -0.000000039 -0.000000029 19 6 -0.000000335 -0.000001746 -0.000000979 20 6 -0.000000164 -0.000000462 -0.000000369 21 6 -0.000000043 -0.000000619 -0.000000277 22 6 -0.000000108 -0.000001033 -0.000000495 23 6 -0.000000248 -0.000001347 -0.000000745 24 6 -0.000000445 -0.000001153 -0.000000804 25 6 -0.000000421 -0.000000704 -0.000000593 26 6 -0.000000037 0.000000513 0.000000202 27 6 -0.000000246 0.000000294 0.000000019 28 6 -0.000000374 0.000000532 0.000000052 29 6 -0.000000132 0.000000864 0.000000318 30 6 0.000000049 0.000001090 0.000000585 31 6 0.000000055 0.000000953 0.000000462 32 1 0.000001091 -0.000001217 0.000000035 33 1 0.000000944 0.000000213 0.000000568 34 1 -0.000000199 -0.000000172 -0.000000097 35 1 -0.000000032 0.000001000 0.000000437 36 1 0.000000034 0.000000358 0.000000175 37 1 0.000000180 -0.000000438 -0.000000090 38 1 0.000000059 -0.000001161 -0.000000492 39 1 -0.000000634 -0.000001371 -0.000000989 40 1 -0.000000528 -0.000000629 -0.000000567 41 1 -0.000000388 0.000000001 -0.000000190 42 1 -0.000000214 0.000001016 0.000000355 43 1 0.000000179 0.000001410 0.000000741 44 1 0.000000691 0.000000483 0.000000627 45 1 0.000000579 0.000000066 0.000000321 46 1 -0.000000852 0.000000548 -0.000000210 47 1 -0.000000850 0.000001080 0.000000026 48 1 -0.000000757 0.000001007 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000029 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= 5.05D-11 DEPred=-1.60D-11 R=-3.16D+00 Trust test=-3.16D+00 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00193 0.00264 0.00307 0.00410 0.00514 Eigenvalues --- 0.00807 0.00944 0.01199 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02253 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03105 0.04629 0.04645 Eigenvalues --- 0.04888 0.05122 0.05466 0.05538 0.05582 Eigenvalues --- 0.05730 0.06035 0.06642 0.06717 0.07175 Eigenvalues --- 0.07391 0.08500 0.08551 0.09892 0.12621 Eigenvalues --- 0.15009 0.15570 0.15819 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16116 0.16185 0.16881 0.18491 Eigenvalues --- 0.18950 0.19266 0.20793 0.22017 0.22121 Eigenvalues --- 0.22446 0.22977 0.23109 0.23396 0.23898 Eigenvalues --- 0.24009 0.24587 0.24785 0.24861 0.24975 Eigenvalues --- 0.25085 0.25142 0.25814 0.26195 0.26752 Eigenvalues --- 0.27510 0.29434 0.29459 0.29593 0.31174 Eigenvalues --- 0.32558 0.33470 0.34434 0.34479 0.34519 Eigenvalues --- 0.34593 0.34694 0.34801 0.35328 0.35368 Eigenvalues --- 0.35415 0.35445 0.35478 0.35492 0.35620 Eigenvalues --- 0.35691 0.35962 0.36036 0.36360 0.37062 Eigenvalues --- 0.39732 0.40363 0.41035 0.41825 0.42334 Eigenvalues --- 0.42883 0.44272 0.45361 0.45669 0.46543 Eigenvalues --- 0.46796 0.46817 0.47447 0.47537 0.47893 Eigenvalues --- 0.48026 0.48586 0.49100 0.50582 0.51358 Eigenvalues --- 0.52286 0.53683 0.54135 0.56110 0.59247 Eigenvalues --- 0.63545 0.67455 1.26053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.56363571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93016466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 -0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 -0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11672 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55339 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58366 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00001 -0.00001 1.55609 D18 -0.59003 -0.00000 0.00000 -0.00001 -0.00001 -0.59004 D19 -2.62841 -0.00000 0.00000 -0.00001 -0.00001 -2.62842 D20 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00001 -0.00001 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00001 -0.00001 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00001 -0.00001 -1.13757 D37 0.97682 -0.00000 0.00000 -0.00000 -0.00000 0.97682 D38 3.09100 -0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 -0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07122 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 -0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02611 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D47 -1.08139 -0.00000 0.00000 -0.00000 -0.00000 -1.08139 D48 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 0.00000 0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00000 0.00000 -2.10950 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00853 -0.00000 0.00000 -0.00000 -0.00000 1.00853 D55 3.10335 -0.00000 0.00000 -0.00000 -0.00000 3.10335 D56 -1.09003 -0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13114 0.00000 0.00000 -0.00000 -0.00000 -1.13114 D58 0.96368 0.00000 0.00000 -0.00000 -0.00000 0.96368 D59 3.05349 0.00000 0.00000 -0.00000 -0.00000 3.05349 D60 3.08752 -0.00000 0.00000 -0.00000 -0.00000 3.08752 D61 -1.10084 -0.00000 0.00000 -0.00000 -0.00000 -1.10084 D62 0.98896 0.00000 0.00000 -0.00000 -0.00000 0.98896 D63 2.36278 0.00000 0.00000 0.00001 0.00001 2.36278 D64 -0.80735 0.00000 0.00000 0.00001 0.00001 -0.80735 D65 -1.76915 0.00000 0.00000 0.00001 0.00001 -1.76914 D66 1.34390 0.00000 0.00000 0.00001 0.00001 1.34391 D67 0.30246 0.00000 0.00000 0.00001 0.00001 0.30247 D68 -2.86767 0.00000 0.00000 0.00001 0.00001 -2.86766 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D71 3.10396 -0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02269 -0.00000 0.00000 0.00000 0.00000 -0.02269 D73 2.86932 0.00000 0.00000 0.00002 0.00002 2.86934 D74 -0.27332 0.00000 0.00000 0.00002 0.00002 -0.27330 D75 -0.28798 0.00000 0.00000 0.00002 0.00002 -0.28796 D76 2.85257 0.00000 0.00000 0.00002 0.00002 2.85259 D77 3.13068 0.00000 0.00000 0.00000 0.00000 3.13068 D78 -0.02943 0.00000 0.00000 0.00000 0.00000 -0.02942 D79 -0.00988 -0.00000 0.00000 0.00000 0.00000 -0.00988 D80 3.11320 0.00000 0.00000 0.00000 0.00000 3.11320 D81 -3.13382 -0.00000 0.00000 -0.00000 -0.00000 -3.13382 D82 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D83 0.00675 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D84 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.776291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343747 -0.040617 4 8 0 1.083738 8.428030 4.481594 5 7 0 1.110681 11.215301 5.090259 6 7 0 2.126698 10.941882 5.936929 7 7 0 2.679305 12.653604 4.564462 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039812 11.829187 5.581828 11 6 0 1.457619 12.233499 4.281783 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196331 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370228 7.119804 3.456187 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981149 4.681233 11.261766 20 6 0 0.123520 6.433293 8.681887 21 6 0 -0.110665 6.362368 10.063644 22 6 0 0.819963 5.786409 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265796 5.345153 9.011982 25 6 0 1.325331 5.920523 8.171773 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303899 9.708457 0.660224 29 6 0 0.340394 10.492296 0.044440 30 6 0 -0.778140 10.860162 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998006 11.886355 6.081052 33 1 0 0.798228 12.634423 3.524723 34 1 0 0.897259 7.979436 5.330463 35 1 0 -2.210777 8.980024 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020747 6.775658 10.485742 38 1 0 0.630747 5.739039 11.979690 39 1 0 3.190678 4.948096 8.607400 40 1 0 1.513775 5.969369 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463673 10.805038 -0.986293 43 1 0 -1.564408 11.471547 0.356838 44 1 0 -0.941923 11.087660 4.836914 45 1 0 -0.251068 10.115330 6.147007 46 1 0 -0.490833 6.496991 3.635826 47 1 0 -2.265878 6.520286 3.637772 48 1 0 -1.371854 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447383 3.883069 5.609921 2.853082 0.000000 6 N 5.940216 5.185096 6.193194 3.086295 1.350519 7 N 7.633312 5.323911 5.678404 4.517541 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349136 12.699269 13.139699 9.010129 10.180069 10 C 7.220188 5.842971 6.181306 4.074875 2.083277 11 C 6.595773 4.016531 5.282753 3.829008 1.345632 12 C 4.088685 3.015227 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597352 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928279 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188744 11.582809 12.240491 7.975550 9.180425 20 C 3.982807 7.642869 9.471024 4.747996 6.061509 21 C 4.699171 8.734756 10.828189 6.070655 7.055297 22 C 6.073735 9.959970 11.623377 6.957537 7.966092 23 C 6.764584 10.225696 11.202767 6.762265 8.013316 24 C 6.297177 9.316242 9.897187 5.605874 7.153520 25 C 4.981851 7.996981 8.961043 4.468041 6.129966 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800116 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008384 6.917923 6.820404 4.797003 3.125481 33 H 6.775812 3.409993 5.106989 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851778 37 H 4.423350 8.746779 11.359946 6.573355 7.305112 38 H 6.769946 10.822345 12.672208 7.978554 8.813855 39 H 7.122434 9.754827 9.733823 5.794084 7.481613 40 H 4.926479 7.376920 7.951164 3.621225 5.634029 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150134 2.316542 6.160255 3.362021 2.072115 45 H 3.497722 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631256 5.190633 47 H 3.463407 4.388635 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447361 0.000000 9 N 9.196289 11.292783 7.632421 0.000000 10 C 1.321811 1.358183 5.751504 9.978777 0.000000 11 C 2.203509 1.322465 5.677495 11.358538 2.087324 12 C 2.435165 3.603378 3.376509 10.048972 3.474087 13 C 3.297624 4.423123 2.970253 10.011173 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733960 15 C 5.743767 6.946218 3.172090 10.364850 6.793018 16 C 4.719086 6.438231 1.305107 8.894050 5.992584 17 C 6.040680 8.045470 2.306748 7.760500 7.356299 18 C 5.254927 7.380237 1.378678 6.862403 6.562654 19 C 8.263153 10.416510 6.486574 1.163234 9.130081 20 C 5.645786 7.885271 2.462908 5.393073 6.872467 21 C 6.558012 8.809347 3.732674 4.832399 7.739399 22 C 7.283207 9.534993 4.877866 3.510335 8.358317 23 C 7.209293 9.425718 5.089825 2.592202 8.194205 24 C 6.387384 8.565331 4.252131 3.510752 7.376162 25 C 5.554346 7.757598 2.871243 4.833405 6.675296 26 C 4.022042 4.382243 4.426712 11.344536 4.658223 27 C 4.395705 4.503182 5.181387 11.507769 4.786477 28 C 5.481054 5.080227 6.530860 12.820561 5.633212 29 C 6.173689 5.529228 7.207713 13.914084 6.303714 30 C 5.914339 5.426695 6.690327 13.789429 6.206297 31 C 4.907501 4.872137 5.365872 12.571369 5.432726 32 H 2.101094 2.151207 6.372867 9.687440 1.081956 33 H 3.232378 2.149390 6.170391 12.301046 3.147187 34 H 3.264262 5.060662 1.905896 8.162668 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933562 3.350827 7.717501 8.209984 37 H 6.924994 9.127003 4.073595 5.635910 8.128633 38 H 8.113101 10.343762 5.835925 3.493380 9.155661 39 H 6.647476 8.716748 4.891951 3.494457 7.518395 40 H 5.144552 7.245192 2.525589 5.647240 6.243951 41 H 4.187502 4.578687 4.923090 10.697835 4.595477 42 H 7.121473 6.255966 8.280706 14.914973 7.129207 43 H 6.711351 6.091836 7.452588 14.704125 6.973326 44 H 3.263085 3.954707 4.085545 10.978413 4.118128 45 H 2.526082 4.187406 2.767279 9.223268 3.753215 46 H 5.648327 6.986846 2.989974 9.638043 6.684661 47 H 6.643144 7.932918 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214757 4.789599 4.817590 3.915574 4.672450 18 C 6.681892 4.387862 4.269908 3.670713 4.346585 19 C 10.396058 8.971873 8.927515 8.919752 9.263270 20 C 7.401563 5.369089 5.282514 4.933461 5.478186 21 C 8.388064 6.411999 6.528083 6.146234 6.768951 22 C 9.270442 7.492066 7.594615 7.344522 7.885112 23 C 9.277129 7.683345 7.628589 7.543235 7.934190 24 C 8.395073 6.839676 6.597507 6.598949 6.872912 25 C 7.416413 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715406 5.090298 4.354601 5.125925 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643813 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131758 5.747488 5.876878 4.951727 5.671579 37 H 8.626670 6.565149 6.820543 6.312864 7.046646 38 H 10.105419 8.352806 8.556156 8.275196 8.863437 39 H 8.648210 7.296802 6.938592 7.074615 7.214788 40 H 6.871257 5.155273 4.626784 4.613645 4.791272 41 H 4.049902 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081147 4.701149 5.099716 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162003 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289685 6.762626 27 C 4.871916 7.235855 6.549788 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852377 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546101 30 C 5.875524 8.224671 7.967878 12.730213 9.097205 31 C 4.534457 6.863062 6.616155 11.491183 7.769879 32 H 6.779096 7.959113 7.076873 8.932389 7.177177 33 H 5.731348 7.622702 7.225768 11.308414 8.093553 34 H 2.422300 4.171970 3.156873 7.099373 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751450 6.896695 42 H 7.643342 10.059210 9.629358 13.923133 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876212 44 H 3.379333 5.139157 5.008480 9.884914 6.130426 45 H 2.556996 3.927572 3.540476 8.132490 4.485904 46 H 2.766967 4.795892 4.187357 8.573599 5.083722 47 H 2.690368 4.482030 4.395354 9.436031 5.582104 48 H 3.436368 5.706802 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036094 9.076937 9.030516 7.921754 6.711696 27 C 8.697513 9.604564 9.358080 8.135707 7.051840 28 C 10.080755 10.987749 10.716411 9.471829 8.412626 29 C 10.846392 11.853067 11.707764 10.517465 9.376820 30 C 10.332231 11.439087 11.456815 10.361070 9.131153 31 C 8.978953 10.109837 10.189425 9.146391 7.884612 32 H 7.953405 8.405621 8.137961 7.374159 6.863341 33 H 9.106166 10.073654 10.139020 9.241063 8.182260 34 H 5.102335 5.998091 5.845656 4.729263 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246789 9.039207 8.661636 7.387497 6.404962 42 H 11.923435 12.918996 12.744599 11.533582 10.414947 43 H 11.065224 12.224278 12.324732 11.274515 10.011877 44 H 7.094934 8.253672 8.566949 7.790831 6.554467 45 H 5.426277 6.526778 6.825527 6.107150 4.917430 46 H 6.440458 7.428090 7.307356 6.150512 4.919917 47 H 6.779507 7.936376 8.091962 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614260 6.433260 7.194597 7.204503 33 H 3.176284 3.711894 4.125813 4.112261 3.624211 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302155 8.312180 9.600519 10.033459 9.220988 37 H 8.340583 9.143444 10.514091 11.166329 10.527671 38 H 10.055279 10.628583 12.014147 12.850212 12.390123 39 H 8.143778 8.172669 9.454024 10.591815 10.577440 40 H 5.892800 6.116271 7.454030 8.466880 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938691 4.996660 4.060850 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731679 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402029 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044010 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764081 8.543530 5.214779 5.207965 37 H 9.150630 8.408829 9.278448 5.630695 6.818246 38 H 11.044620 9.160887 10.911501 7.021583 8.942627 39 H 9.440469 7.427896 9.520349 5.018675 8.083987 40 H 7.126362 6.498538 7.599657 2.751392 5.630532 41 H 3.369672 5.279340 4.275045 3.172778 4.523959 42 H 3.390752 7.975470 4.879328 6.933501 6.066878 43 H 2.136528 7.992443 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427924 6.272328 2.645040 3.063049 47 H 4.425812 8.602358 6.839898 3.872952 2.511968 48 H 3.061888 7.887109 5.750241 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803427 10.084951 7.322863 5.424635 42 H 11.096204 12.249368 13.921530 11.566299 9.484656 43 H 9.735222 11.177730 13.144240 11.542878 9.235237 44 H 6.030009 7.106956 9.060921 8.305974 6.113304 45 H 4.832907 5.529054 7.345047 6.678282 4.606712 46 H 5.806805 6.876032 8.452959 6.377236 4.041462 47 H 5.372142 6.964930 8.865008 7.546057 5.158716 48 H 6.702956 8.111824 9.923883 8.087077 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557451 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527380810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000011 -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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3157 1482. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000036 0.000000809 0.000000345 2 9 0.000000313 0.000001137 0.000000700 3 9 -0.000000526 0.000000283 -0.000000157 4 8 -0.000000188 -0.000000056 -0.000000157 5 7 0.000000838 -0.000000044 0.000000253 6 7 0.000000848 -0.000000693 0.000000190 7 7 0.000000967 -0.000000525 0.000000230 8 7 -0.000000264 0.000000067 -0.000000030 9 7 -0.000000398 -0.000002108 -0.000001184 10 6 0.000000990 -0.000000933 0.000000247 11 6 0.000000952 -0.000000120 0.000000454 12 6 0.000000523 0.000000136 0.000000375 13 6 0.000000078 0.000000365 0.000000151 14 6 -0.000000206 0.000000670 0.000000214 15 6 -0.000000688 0.000000831 0.000000010 16 6 -0.000000094 0.000000493 0.000000135 17 6 0.000000031 0.000000342 0.000000132 18 6 -0.000000097 -0.000000035 -0.000000052 19 6 -0.000000362 -0.000001739 -0.000001013 20 6 -0.000000196 -0.000000450 -0.000000303 21 6 0.000000014 -0.000000613 -0.000000320 22 6 -0.000000006 -0.000001049 -0.000000542 23 6 -0.000000339 -0.000001292 -0.000000768 24 6 -0.000000498 -0.000001165 -0.000000777 25 6 -0.000000398 -0.000000770 -0.000000531 26 6 -0.000000032 0.000000523 0.000000231 27 6 -0.000000257 0.000000316 0.000000000 28 6 -0.000000305 0.000000472 0.000000085 29 6 -0.000000163 0.000000894 0.000000307 30 6 0.000000053 0.000001104 0.000000522 31 6 0.000000112 0.000000918 0.000000501 32 1 0.000001134 -0.000001200 0.000000048 33 1 0.000001011 0.000000157 0.000000653 34 1 -0.000000190 -0.000000155 -0.000000143 35 1 -0.000000054 0.000000991 0.000000426 36 1 0.000000056 0.000000345 0.000000213 37 1 0.000000166 -0.000000391 -0.000000095 38 1 0.000000075 -0.000001148 -0.000000502 39 1 -0.000000652 -0.000001387 -0.000000978 40 1 -0.000000553 -0.000000631 -0.000000592 41 1 -0.000000384 0.000000011 -0.000000210 42 1 -0.000000210 0.000001013 0.000000355 43 1 0.000000174 0.000001408 0.000000749 44 1 0.000000689 0.000000490 0.000000579 45 1 0.000000573 0.000000076 0.000000362 46 1 -0.000000877 0.000000554 -0.000000219 47 1 -0.000000868 0.000001081 0.000000038 48 1 -0.000000759 0.000001019 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000026 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 120 DE= -1.05D-11 DEPred=-6.78D-12 R= 1.54D+00 Trust test= 1.54D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.22618407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D11 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0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.367446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979817 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090257 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679284 12.653626 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766422 4.199174 11.971753 10 6 0 3.039805 11.829202 5.581818 11 6 0 1.457599 12.233514 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380029 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681220 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362392 10.063648 22 6 0 0.819973 5.786430 10.912738 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265781 5.345119 9.011979 25 6 0 1.325318 5.920492 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436038 2.100111 32 1 0 3.998003 11.886372 6.081035 33 1 0 0.798199 12.634441 3.524738 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070148 8.961172 37 1 0 -1.020724 6.775706 10.485747 38 1 0 0.630767 5.739080 11.979696 39 1 0 3.190651 4.948039 8.607394 40 1 0 1.513753 5.969320 7.105196 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836918 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490824 6.496988 3.635828 47 1 0 -2.265869 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795969 0.000000 5 N 5.447376 3.883064 5.609918 2.853086 0.000000 6 N 5.940217 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678408 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139703 9.010132 10.180083 10 C 7.220186 5.842963 6.181295 4.074880 2.083277 11 C 6.595762 4.016523 5.282764 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240494 7.975552 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055284 22 C 6.073735 9.959963 11.623373 6.957531 7.966084 23 C 6.764583 10.225696 11.202770 6.762266 8.013327 24 C 6.297176 9.316250 9.897198 5.605884 7.153549 25 C 4.981850 7.996989 8.961053 4.468053 6.129995 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107015 4.323309 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746762 11.359933 6.573340 7.305082 38 H 6.769947 10.822334 12.672199 7.978544 8.813837 39 H 7.122432 9.754841 9.733841 5.794103 7.481657 40 H 4.926476 7.376935 7.951183 3.621250 5.634077 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150119 2.316543 6.160258 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196309 11.292811 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978806 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087324 12 C 2.435166 3.603377 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254935 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558004 8.809336 3.732672 4.832399 7.739392 22 C 7.283204 9.534990 4.877864 3.510335 8.358317 23 C 7.209310 9.425741 5.089825 2.592202 8.194230 24 C 6.387421 8.565376 4.252132 3.510752 7.376209 25 C 5.554383 7.757640 2.871245 4.833405 6.675340 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395692 4.503187 5.181388 11.507772 4.786469 28 C 5.481039 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529224 7.207713 13.914087 6.303701 30 C 5.914328 5.426688 6.690327 13.789431 6.206285 31 C 4.907493 4.872131 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209986 37 H 6.924969 9.126971 4.073591 5.635911 8.128606 38 H 8.113087 10.343744 5.835922 3.493380 9.155648 39 H 6.647528 8.716815 4.891954 3.494457 7.518462 40 H 5.144608 7.245257 2.525593 5.647240 6.244016 41 H 4.187489 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255961 8.280707 14.914976 7.129193 43 H 6.711341 6.091825 7.452587 14.704127 6.973313 44 H 3.263087 3.954704 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684663 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971876 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388050 6.411984 6.528075 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277144 7.683347 7.628590 7.543234 7.934186 24 C 8.395108 6.839692 6.597516 6.598951 6.872904 25 C 7.416447 5.641252 5.342357 5.236998 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770057 4.655052 29 C 4.715409 5.090299 4.354601 5.125925 5.093129 30 C 4.371143 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643812 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626636 6.565120 6.820527 6.312858 7.046650 38 H 10.105399 8.352787 8.556145 8.275192 8.863439 39 H 8.648264 7.296827 6.938608 7.074618 7.214778 40 H 6.871311 5.155304 4.626805 4.613649 4.791260 41 H 4.049916 3.829037 2.726348 3.862651 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056385 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788826 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944613 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959120 7.076886 8.932423 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884915 6.130421 45 H 2.556995 3.927565 3.540472 8.132491 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030517 7.921763 6.711706 27 C 8.697507 9.604559 9.358083 8.135717 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412636 29 C 10.846385 11.853061 11.707766 10.517475 9.376829 30 C 10.332223 11.439081 11.456816 10.361078 9.131162 31 C 8.978944 10.109831 10.189426 9.146400 7.884621 32 H 7.953402 8.405625 8.137992 7.374213 6.863391 33 H 9.106149 10.073643 10.139032 9.241095 8.182290 34 H 5.102328 5.998086 5.845658 4.729272 3.534896 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289115 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246783 9.039202 8.661638 7.387508 6.404974 42 H 11.923428 12.918991 12.744601 11.533591 10.414957 43 H 11.065215 12.224272 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790843 6.554479 45 H 5.426260 6.526764 6.825527 6.107163 4.917446 46 H 6.440460 7.428089 7.307351 6.150502 4.919907 47 H 6.779512 7.936379 8.091957 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614248 6.433244 7.194580 7.204489 33 H 3.176297 3.711916 4.125836 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514077 11.166314 10.527656 38 H 10.055268 10.628574 12.014137 12.850202 12.390112 39 H 8.143794 8.172687 9.454041 10.591832 10.577455 40 H 5.892819 6.116291 7.454049 8.466897 8.313150 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653338 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764087 8.543514 5.214778 5.207965 37 H 9.150614 8.408805 9.278411 5.630682 6.818240 38 H 11.044609 9.160877 10.911478 7.021574 8.942624 39 H 9.440484 7.427972 9.520399 5.018691 8.083991 40 H 7.126379 6.498609 7.599707 2.751417 5.630537 41 H 3.369672 5.279330 4.275070 3.172779 4.523959 42 H 3.390752 7.975452 4.879344 6.933501 6.066877 43 H 2.136528 7.992428 4.119445 6.556798 4.579391 44 H 2.813771 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645037 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511968 48 H 3.061890 7.887105 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322882 5.424657 42 H 11.096203 12.249353 13.921520 11.566315 9.484673 43 H 9.735218 11.177713 13.144229 11.542892 9.235251 44 H 6.029996 7.106924 9.060899 8.305996 6.113329 45 H 4.832899 5.529022 7.345026 6.678305 4.606742 46 H 5.806809 6.876037 8.452960 6.377223 4.041445 47 H 5.372149 6.964942 8.865016 7.546039 5.158695 48 H 6.702960 8.111826 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494477 6.390178 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525136399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000011 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000052 0.000000778 0.000000404 2 9 0.000000338 0.000001139 0.000000693 3 9 -0.000000509 0.000000268 -0.000000158 4 8 -0.000000152 -0.000000076 -0.000000116 5 7 0.000000758 -0.000000282 0.000000403 6 7 0.000000705 -0.000000517 0.000000096 7 7 0.000001268 -0.000000547 0.000000353 8 7 -0.000000162 0.000000098 -0.000000113 9 7 -0.000000364 -0.000002123 -0.000001157 10 6 0.000001017 -0.000000839 0.000000148 11 6 0.000000899 -0.000000208 0.000000495 12 6 0.000000586 0.000000235 0.000000359 13 6 -0.000000011 0.000000326 0.000000182 14 6 -0.000000199 0.000000670 0.000000195 15 6 -0.000000724 0.000000863 0.000000014 16 6 -0.000000189 0.000000482 0.000000175 17 6 -0.000000057 0.000000347 0.000000153 18 6 -0.000000144 0.000000000 -0.000000104 19 6 -0.000000543 -0.000001623 -0.000001168 20 6 -0.000000175 -0.000000462 -0.000000352 21 6 -0.000000011 -0.000000643 -0.000000210 22 6 0.000000019 -0.000001089 -0.000000545 23 6 -0.000000190 -0.000001374 -0.000000704 24 6 -0.000000467 -0.000001168 -0.000000650 25 6 -0.000000366 -0.000000742 -0.000000577 26 6 -0.000000036 0.000000516 0.000000207 27 6 -0.000000260 0.000000301 0.000000018 28 6 -0.000000333 0.000000511 0.000000035 29 6 -0.000000148 0.000000873 0.000000323 30 6 0.000000044 0.000001096 0.000000571 31 6 0.000000087 0.000000930 0.000000462 32 1 0.000001097 -0.000001207 0.000000030 33 1 0.000000960 0.000000200 0.000000571 34 1 -0.000000179 -0.000000149 -0.000000166 35 1 -0.000000037 0.000000990 0.000000434 36 1 0.000000033 0.000000359 0.000000182 37 1 0.000000159 -0.000000430 -0.000000097 38 1 0.000000045 -0.000001159 -0.000000520 39 1 -0.000000655 -0.000001348 -0.000000996 40 1 -0.000000533 -0.000000612 -0.000000584 41 1 -0.000000382 0.000000001 -0.000000196 42 1 -0.000000212 0.000001016 0.000000354 43 1 0.000000182 0.000001410 0.000000744 44 1 0.000000688 0.000000487 0.000000620 45 1 0.000000576 0.000000062 0.000000317 46 1 -0.000000860 0.000000547 -0.000000212 47 1 -0.000000855 0.000001083 0.000000032 48 1 -0.000000758 0.000001010 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000035 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 2.68D-11 DEPred=-5.37D-12 R=-5.00D+00 Trust test=-5.00D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.43408287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.074781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699717 2 9 0 -1.992312 10.817550 2.789943 3 9 0 2.392320 9.343743 -0.040619 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110683 11.215300 5.090259 6 7 0 2.126699 10.941880 5.936931 7 7 0 2.679312 12.653597 4.564460 8 7 0 -0.489482 7.380065 6.492420 9 7 0 3.766432 4.199194 11.971754 10 6 0 3.039815 11.829182 5.581829 11 6 0 1.457625 12.233494 4.281781 12 6 0 -0.109578 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183065 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370232 7.119806 3.456188 16 6 0 -1.475518 7.895927 5.810565 17 6 0 -2.183675 7.277716 8.054574 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110671 6.362356 10.063643 22 6 0 0.819957 5.786398 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265803 5.345167 9.011984 25 6 0 1.325337 5.920536 8.171775 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284081 1.975296 28 6 0 1.303897 9.708455 0.660223 29 6 0 0.340392 10.492294 0.044439 30 6 0 -0.778141 10.860162 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998009 11.886349 6.081054 33 1 0 0.798237 12.634418 3.524718 34 1 0 0.897258 7.979437 5.330463 35 1 0 -2.210778 8.980027 4.144366 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020759 6.775636 10.485740 38 1 0 0.630737 5.739019 11.979687 39 1 0 3.190689 4.948121 8.607403 40 1 0 1.513786 5.969392 7.105205 41 1 0 1.961270 8.671025 2.422525 42 1 0 0.463671 10.805036 -0.986294 43 1 0 -1.564409 11.471548 0.356838 44 1 0 -0.941921 11.087663 4.836914 45 1 0 -0.251067 10.115332 6.147007 46 1 0 -0.490836 6.496993 3.635825 47 1 0 -2.265881 6.520288 3.637774 48 1 0 -1.371858 7.427843 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447386 3.883070 5.609922 2.853081 0.000000 6 N 5.940218 5.185098 6.193198 3.086296 1.350519 7 N 7.633315 5.323913 5.678402 4.517538 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385842 9 N 9.349135 12.699268 13.139698 9.010129 10.180065 10 C 7.220190 5.842972 6.181309 4.074874 2.083277 11 C 6.595777 4.016533 5.282750 3.829004 1.345632 12 C 4.088689 3.015227 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808435 5.597352 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932420 4.269135 17 C 1.714591 6.346919 9.525772 4.976483 5.928282 18 C 2.543190 6.359246 8.774848 4.071426 5.348608 19 C 8.188744 11.582808 12.240490 7.975549 9.180421 20 C 3.982807 7.642870 9.471024 4.747996 6.061508 21 C 4.699171 8.734760 10.828192 6.070659 7.055305 22 C 6.073734 9.959973 11.623380 6.957540 7.966098 23 C 6.764584 10.225696 11.202767 6.762264 8.013313 24 C 6.297178 9.316239 9.897183 5.605869 7.153509 25 C 4.981852 7.996978 8.961038 4.468035 6.129955 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155229 30 C 6.932241 2.343675 3.610296 4.800116 4.714082 31 C 5.611860 1.354363 4.068912 3.688246 3.681709 32 H 8.008386 6.917925 6.820408 4.797002 3.125481 33 H 6.775818 3.409995 5.106983 4.323288 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040247 6.851781 37 H 4.423350 8.746787 11.359952 6.573362 7.305127 38 H 6.769945 10.822350 12.672213 7.978559 8.813866 39 H 7.122434 9.754821 9.733816 5.794077 7.481595 40 H 4.926480 7.376913 7.951155 3.621213 5.634009 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124658 43 H 7.374781 2.555546 4.510125 5.769686 5.443074 44 H 4.150139 2.316542 6.160255 3.362021 2.072115 45 H 3.497726 3.846416 6.772706 2.720715 2.044752 46 H 4.208342 4.651576 5.471089 2.631256 5.190632 47 H 3.463404 4.388635 6.572770 3.946068 5.962720 48 H 4.611385 3.467147 4.882058 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447358 0.000000 9 N 9.196283 11.292775 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978769 0.000000 11 C 2.203509 1.322465 5.677493 11.358532 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474086 13 C 3.297625 4.423121 2.970253 10.011172 4.295849 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743767 6.946216 3.172091 10.364852 6.793018 16 C 4.719085 6.438231 1.305107 8.894049 5.992583 17 C 6.040681 8.045473 2.306748 7.760500 7.356301 18 C 5.254926 7.380237 1.378678 6.862403 6.562652 19 C 8.263148 10.416504 6.486573 1.163234 9.130074 20 C 5.645783 7.885269 2.462908 5.393073 6.872464 21 C 6.558019 8.809355 3.732675 4.832399 7.739406 22 C 7.283212 9.534999 4.877866 3.510335 8.358322 23 C 7.209289 9.425713 5.089825 2.592202 8.194199 24 C 6.387370 8.565314 4.252130 3.510752 7.376145 25 C 5.554332 7.757582 2.871242 4.833405 6.675279 26 C 4.022045 4.382243 4.426712 11.344535 4.658225 27 C 4.395708 4.503180 5.181386 11.507768 4.786479 28 C 5.481057 5.080226 6.530860 12.820560 5.633214 29 C 6.173693 5.529228 7.207712 13.914083 6.303717 30 C 5.914341 5.426697 6.690327 13.789428 6.206300 31 C 4.907503 4.872138 5.365872 12.571368 5.432729 32 H 2.101094 2.151207 6.372864 9.687431 1.081956 33 H 3.232378 2.149389 6.170389 12.301041 3.147187 34 H 3.264261 5.060658 1.905896 8.162667 4.412967 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910972 8.933566 3.350827 7.717501 8.209986 37 H 6.925009 9.127021 4.073597 5.635910 8.128649 38 H 8.113111 10.343773 5.835926 3.493380 9.155673 39 H 6.647454 8.716723 4.891950 3.494457 7.518369 40 H 5.144528 7.245167 2.525587 5.647239 6.243924 41 H 4.187505 4.578684 4.923089 10.697834 4.595478 42 H 7.121477 6.255966 8.280706 14.914972 7.129210 43 H 6.711353 6.091838 7.452588 14.704124 6.973328 44 H 3.263084 3.954707 4.085545 10.978412 4.118128 45 H 2.526081 4.187406 2.767279 9.223267 3.753214 46 H 5.648327 6.986843 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546634 7.753330 48 H 6.086304 6.954973 4.179108 11.326752 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214761 4.789602 4.817591 3.915574 4.672449 18 C 6.681892 4.387864 4.269908 3.670713 4.346585 19 C 10.396053 8.971872 8.927514 8.919752 9.263272 20 C 7.401561 5.369090 5.282514 4.933462 5.478187 21 C 8.388072 6.412006 6.528088 6.146235 6.768950 22 C 9.270448 7.492072 7.594619 7.344523 7.885111 23 C 9.277125 7.683345 7.628588 7.543235 7.934192 24 C 8.395060 6.839669 6.597503 6.598949 6.872915 25 C 7.416401 5.641228 5.342342 5.236995 5.562473 26 C 3.319586 2.518513 1.525002 2.538038 2.997855 27 C 3.753812 3.588187 2.534659 3.622758 3.664213 28 C 4.417594 4.729976 3.809727 4.770056 4.655050 29 C 4.715406 5.090299 4.354601 5.125925 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081053 2.858480 3.602578 4.874222 5.926036 34 H 4.417098 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131762 5.747492 5.876879 4.951727 5.671577 37 H 8.626686 6.565162 6.820551 6.312866 7.046644 38 H 10.105430 8.352815 8.556161 8.275197 8.863436 39 H 8.648190 7.296790 6.938585 7.074614 7.214793 40 H 6.871234 5.155259 4.626775 4.613643 4.791278 41 H 4.049898 3.829037 2.726348 3.862650 3.817544 42 H 5.548067 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081147 4.701149 5.099716 5.346151 44 H 2.716418 1.091080 2.189687 2.810761 4.223002 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092718 4.227578 2.788826 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171189 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616156 11.491182 7.769879 32 H 6.779095 7.959114 7.076872 8.932380 7.177174 33 H 5.731349 7.622706 7.225769 11.308409 8.093553 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741355 2.729880 4.583012 2.163436 38 H 6.866340 5.069026 4.648033 2.675585 3.408045 39 H 6.187516 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035372 2.687914 4.592330 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379334 5.139162 5.008483 9.884913 6.130427 45 H 2.556996 3.927575 3.540478 8.132489 4.485905 46 H 2.766967 4.795891 4.187358 8.573601 5.083723 47 H 2.690367 4.482028 4.395353 9.436032 5.582104 48 H 3.436368 5.706801 5.403095 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036098 9.076940 9.030516 7.921750 6.711692 27 C 8.697517 9.604567 9.358080 8.135703 7.051836 28 C 10.080758 10.987752 10.716411 9.471825 8.412622 29 C 10.846396 11.853070 11.707764 10.517461 9.376816 30 C 10.332234 11.439090 11.456815 10.361066 9.131149 31 C 8.978957 10.109840 10.189425 9.146388 7.884608 32 H 7.953412 8.405625 8.137954 7.374140 6.863324 33 H 9.106175 10.073660 10.139017 9.241051 8.182248 34 H 5.102339 5.998094 5.845656 4.729258 3.534880 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932161 4.252795 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246792 9.039210 8.661635 7.387493 6.404957 42 H 11.923439 12.918999 12.744598 11.533578 10.414943 43 H 11.065227 12.224281 12.324731 11.274512 10.011873 44 H 7.094942 8.253678 8.566949 7.790825 6.554461 45 H 5.426286 6.526784 6.825527 6.107143 4.917423 46 H 6.440458 7.428090 7.307358 6.150516 4.919922 47 H 6.779503 7.936374 8.091964 7.127356 5.814956 48 H 7.831839 8.934887 8.934873 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626032 5.614263 6.433263 7.194600 7.204506 33 H 3.176280 3.711888 4.125808 4.112257 3.624210 34 H 3.195795 3.611692 4.996600 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340590 9.143451 10.514097 11.166335 10.527679 38 H 10.055284 10.628588 12.014152 12.850217 12.390128 39 H 8.143771 8.172662 9.454017 10.591808 10.577433 40 H 5.892792 6.116262 7.454022 8.466872 8.313127 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653334 4.731677 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469447 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044007 4.993934 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861271 8.764082 8.543535 5.214780 5.207965 37 H 9.150638 8.408845 9.278465 5.630702 6.818248 38 H 11.044625 9.160898 10.911512 7.021587 8.942629 39 H 9.440462 7.427867 9.520330 5.018669 8.083985 40 H 7.126355 6.498510 7.599637 2.751381 5.630530 41 H 3.369672 5.279342 4.275039 3.172778 4.523959 42 H 3.390752 7.975475 4.879324 6.933501 6.066878 43 H 2.136528 7.992447 4.119445 6.556798 4.579393 44 H 2.813769 5.156423 2.672538 3.645167 2.555729 45 H 4.109713 4.603857 3.784605 2.558797 3.023236 46 H 4.246722 7.427923 6.272324 2.645041 3.063049 47 H 4.425812 8.602357 6.839897 3.872952 2.511968 48 H 3.061887 7.887110 5.750238 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312097 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303053 4.960268 4.307108 0.000000 40 H 4.764326 4.301391 4.959176 2.472164 0.000000 41 H 8.207377 8.803433 10.084956 7.322855 5.424626 42 H 11.096205 12.249374 13.921535 11.566292 9.484649 43 H 9.735223 11.177737 13.144245 11.542871 9.235230 44 H 6.030014 7.106971 9.060930 8.305964 6.113292 45 H 4.832910 5.529069 7.345057 6.678271 4.606698 46 H 5.806804 6.876030 8.452957 6.377242 4.041469 47 H 5.372139 6.964924 8.865004 7.546064 5.158726 48 H 6.702955 8.111823 9.923882 8.087081 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494473 6.390173 6.053967 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557452 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528071822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000017 -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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2633 2517. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000035 0.000000812 0.000000331 2 9 0.000000294 0.000001145 0.000000712 3 9 -0.000000539 0.000000288 -0.000000148 4 8 -0.000000176 -0.000000056 -0.000000134 5 7 0.000000721 -0.000000073 0.000000245 6 7 0.000000937 -0.000000721 0.000000196 7 7 0.000000969 -0.000000587 0.000000353 8 7 -0.000000261 0.000000077 -0.000000057 9 7 -0.000000420 -0.000002086 -0.000001205 10 6 0.000001016 -0.000000833 0.000000178 11 6 0.000001070 -0.000000071 0.000000412 12 6 0.000000455 0.000000121 0.000000400 13 6 0.000000066 0.000000338 0.000000139 14 6 -0.000000218 0.000000715 0.000000231 15 6 -0.000000673 0.000000815 0.000000005 16 6 -0.000000064 0.000000492 0.000000117 17 6 0.000000011 0.000000326 0.000000155 18 6 -0.000000125 -0.000000031 -0.000000038 19 6 -0.000000224 -0.000001839 -0.000000887 20 6 -0.000000189 -0.000000468 -0.000000253 21 6 -0.000000019 -0.000000590 -0.000000348 22 6 -0.000000106 -0.000001005 -0.000000509 23 6 -0.000000359 -0.000001277 -0.000000782 24 6 -0.000000472 -0.000001164 -0.000000891 25 6 -0.000000421 -0.000000759 -0.000000563 26 6 -0.000000051 0.000000536 0.000000239 27 6 -0.000000254 0.000000325 -0.000000017 28 6 -0.000000286 0.000000462 0.000000091 29 6 -0.000000181 0.000000898 0.000000319 30 6 0.000000069 0.000001105 0.000000487 31 6 0.000000141 0.000000906 0.000000513 32 1 0.000001096 -0.000001209 0.000000034 33 1 0.000000976 0.000000149 0.000000634 34 1 -0.000000186 -0.000000154 -0.000000160 35 1 -0.000000058 0.000000977 0.000000425 36 1 0.000000079 0.000000352 0.000000202 37 1 0.000000185 -0.000000387 -0.000000103 38 1 0.000000084 -0.000001146 -0.000000479 39 1 -0.000000635 -0.000001402 -0.000000979 40 1 -0.000000561 -0.000000631 -0.000000589 41 1 -0.000000374 0.000000008 -0.000000214 42 1 -0.000000210 0.000001012 0.000000357 43 1 0.000000174 0.000001407 0.000000753 44 1 0.000000687 0.000000496 0.000000563 45 1 0.000000579 0.000000067 0.000000375 46 1 -0.000000882 0.000000549 -0.000000222 47 1 -0.000000870 0.000001087 0.000000042 48 1 -0.000000759 0.000001024 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000033 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -8.05D-11 DEPred=-1.07D-11 R= 7.49D+00 Trust test= 7.49D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.43416026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 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0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.101557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090257 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653627 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199174 11.971753 10 6 0 3.039805 11.829202 5.581818 11 6 0 1.457599 12.233515 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681220 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362392 10.063648 22 6 0 0.819973 5.786430 10.912738 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265780 5.345118 9.011979 25 6 0 1.325318 5.920492 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436038 2.100112 32 1 0 3.998003 11.886373 6.081035 33 1 0 0.798199 12.634441 3.524738 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020723 6.775707 10.485747 38 1 0 0.630768 5.739081 11.979696 39 1 0 3.190651 4.948038 8.607393 40 1 0 1.513752 5.969319 7.105196 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836918 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490824 6.496988 3.635828 47 1 0 -2.265869 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795969 0.000000 5 N 5.447377 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699270 13.139703 9.010132 10.180083 10 C 7.220186 5.842963 6.181295 4.074880 2.083277 11 C 6.595762 4.016523 5.282764 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240494 7.975552 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623372 6.957531 7.966084 23 C 6.764583 10.225696 11.202770 6.762266 8.013327 24 C 6.297176 9.316250 9.897198 5.605885 7.153550 25 C 4.981850 7.996989 8.961053 4.468053 6.129996 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820386 4.797005 3.125481 33 H 6.775796 3.409984 5.107015 4.323309 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851773 37 H 4.423352 8.746761 11.359933 6.573340 7.305081 38 H 6.769947 10.822333 12.672199 7.978544 8.813837 39 H 7.122432 9.754841 9.733841 5.794103 7.481657 40 H 4.926476 7.376935 7.951183 3.621250 5.634078 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150119 2.316543 6.160258 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196309 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612386 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263172 10.416537 6.486573 1.163234 9.130109 20 C 5.645798 7.885283 2.462908 5.393072 6.872482 21 C 6.558004 8.809336 3.732672 4.832399 7.739392 22 C 7.283204 9.534990 4.877864 3.510335 8.358317 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387422 8.565377 4.252132 3.510752 7.376210 25 C 5.554384 7.757641 2.871245 4.833405 6.675341 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395692 4.503187 5.181388 11.507772 4.786469 28 C 5.481039 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529224 7.207713 13.914087 6.303701 30 C 5.914328 5.426688 6.690327 13.789431 6.206285 31 C 4.907492 4.872131 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372881 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910974 8.933557 3.350827 7.717498 8.209986 37 H 6.924968 9.126971 4.073591 5.635911 8.128605 38 H 8.113087 10.343744 5.835922 3.493380 9.155648 39 H 6.647529 8.716816 4.891954 3.494457 7.518463 40 H 5.144609 7.245258 2.525593 5.647240 6.244017 41 H 4.187489 4.578697 4.923092 10.697839 4.595472 42 H 7.121459 6.255961 8.280707 14.914976 7.129193 43 H 6.711340 6.091825 7.452587 14.704127 6.973313 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684664 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971876 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528075 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277144 7.683347 7.628590 7.543234 7.934186 24 C 8.395109 6.839692 6.597517 6.598951 6.872904 25 C 7.416448 5.641252 5.342357 5.236998 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770057 4.655052 29 C 4.715409 5.090299 4.354601 5.125925 5.093129 30 C 4.371143 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926046 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626635 6.565119 6.820526 6.312858 7.046650 38 H 10.105399 8.352786 8.556145 8.275192 8.863439 39 H 8.648265 7.296828 6.938608 7.074618 7.214778 40 H 6.871312 5.155304 4.626805 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056385 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491184 7.769878 32 H 6.779103 7.959120 7.076886 8.932424 7.177197 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884915 6.130421 45 H 2.556995 3.927565 3.540472 8.132491 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030517 7.921763 6.711706 27 C 8.697507 9.604559 9.358083 8.135718 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412636 29 C 10.846385 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439081 11.456816 10.361079 9.131162 31 C 8.978944 10.109831 10.189426 9.146400 7.884621 32 H 7.953402 8.405625 8.137992 7.374214 6.863392 33 H 9.106149 10.073643 10.139032 9.241095 8.182290 34 H 5.102328 5.998086 5.845658 4.729272 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246783 9.039202 8.661639 7.387509 6.404974 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224272 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790844 6.554480 45 H 5.426259 6.526764 6.825527 6.107164 4.917446 46 H 6.440460 7.428089 7.307351 6.150502 4.919907 47 H 6.779513 7.936379 8.091957 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614248 6.433243 7.194579 7.204488 33 H 3.176297 3.711917 4.125836 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514076 11.166314 10.527655 38 H 10.055268 10.628574 12.014137 12.850202 12.390112 39 H 8.143794 8.172687 9.454042 10.591832 10.577455 40 H 5.892819 6.116291 7.454049 8.466897 8.313150 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044018 4.993952 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764087 8.543514 5.214778 5.207965 37 H 9.150614 8.408805 9.278410 5.630682 6.818240 38 H 11.044608 9.160877 10.911478 7.021574 8.942624 39 H 9.440484 7.427973 9.520400 5.018691 8.083991 40 H 7.126379 6.498610 7.599707 2.751417 5.630537 41 H 3.369672 5.279330 4.275071 3.172779 4.523959 42 H 3.390752 7.975452 4.879344 6.933501 6.066877 43 H 2.136528 7.992428 4.119444 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511967 48 H 3.061890 7.887105 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322882 5.424658 42 H 11.096203 12.249353 13.921520 11.566315 9.484673 43 H 9.735218 11.177713 13.144229 11.542892 9.235252 44 H 6.029996 7.106924 9.060899 8.305996 6.113330 45 H 4.832899 5.529022 7.345025 6.678306 4.606743 46 H 5.806809 6.876037 8.452960 6.377223 4.041445 47 H 5.372149 6.964943 8.865016 7.546039 5.158695 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494477 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525026421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000018 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3642 726. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000015 0.000000794 0.000000411 2 9 0.000000351 0.000001135 0.000000685 3 9 -0.000000497 0.000000263 -0.000000166 4 8 -0.000000167 -0.000000076 -0.000000100 5 7 0.000000900 -0.000000298 0.000000479 6 7 0.000000558 -0.000000460 -0.000000020 7 7 0.000001359 -0.000000449 0.000000293 8 7 -0.000000196 0.000000086 -0.000000041 9 7 -0.000000428 -0.000002085 -0.000001216 10 6 0.000001014 -0.000000939 0.000000237 11 6 0.000000706 -0.000000330 0.000000519 12 6 0.000000654 0.000000313 0.000000361 13 6 -0.000000015 0.000000335 0.000000182 14 6 -0.000000196 0.000000669 0.000000167 15 6 -0.000000733 0.000000867 0.000000009 16 6 -0.000000118 0.000000445 0.000000234 17 6 -0.000000014 0.000000334 0.000000160 18 6 -0.000000083 0.000000017 -0.000000208 19 6 -0.000000234 -0.000001809 -0.000000888 20 6 -0.000000186 -0.000000458 -0.000000366 21 6 -0.000000020 -0.000000632 -0.000000287 22 6 -0.000000161 -0.000001013 -0.000000477 23 6 -0.000000302 -0.000001306 -0.000000816 24 6 -0.000000449 -0.000001142 -0.000000849 25 6 -0.000000442 -0.000000700 -0.000000577 26 6 -0.000000038 0.000000512 0.000000197 27 6 -0.000000280 0.000000302 0.000000044 28 6 -0.000000334 0.000000514 0.000000034 29 6 -0.000000148 0.000000875 0.000000315 30 6 0.000000030 0.000001097 0.000000594 31 6 0.000000097 0.000000916 0.000000467 32 1 0.000001137 -0.000001195 0.000000041 33 1 0.000000974 0.000000219 0.000000563 34 1 -0.000000178 -0.000000144 -0.000000180 35 1 -0.000000039 0.000000993 0.000000433 36 1 0.000000016 0.000000360 0.000000183 37 1 0.000000171 -0.000000448 -0.000000087 38 1 0.000000063 -0.000001179 -0.000000483 39 1 -0.000000616 -0.000001363 -0.000000979 40 1 -0.000000520 -0.000000617 -0.000000553 41 1 -0.000000385 0.000000001 -0.000000197 42 1 -0.000000211 0.000001017 0.000000349 43 1 0.000000182 0.000001411 0.000000741 44 1 0.000000691 0.000000471 0.000000634 45 1 0.000000575 0.000000065 0.000000286 46 1 -0.000000857 0.000000548 -0.000000209 47 1 -0.000000856 0.000001079 0.000000031 48 1 -0.000000758 0.000001006 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000046 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= 7.14D-11 DEPred=-1.10D-11 R=-6.48D+00 Trust test=-6.48D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.14225045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20480 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09002 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00001 -0.00001 3.11671 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 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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=-1.798157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965502 7.979808 6.699717 2 9 0 -1.992312 10.817553 2.789944 3 9 0 2.392316 9.343740 -0.040621 4 8 0 1.083735 8.428030 4.481592 5 7 0 1.110686 11.215298 5.090259 6 7 0 2.126699 10.941877 5.936934 7 7 0 2.679320 12.653589 4.564460 8 7 0 -0.489483 7.380067 6.492421 9 7 0 3.766434 4.199201 11.971756 10 6 0 3.039819 11.829175 5.581832 11 6 0 1.457632 12.233489 4.281779 12 6 0 -0.109577 10.439136 5.114531 13 6 0 -0.053060 9.196332 4.183065 14 6 0 -1.352620 8.344863 4.380032 15 6 0 -1.370235 7.119808 3.456188 16 6 0 -1.475519 7.895928 5.810566 17 6 0 -2.183676 7.277713 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981153 4.681242 11.261767 20 6 0 0.123519 6.433294 8.681887 21 6 0 -0.110676 6.362346 10.063642 22 6 0 0.819952 5.786390 10.912732 23 6 0 2.016245 5.273116 10.389651 24 6 0 2.265809 5.345182 9.011986 25 6 0 1.325343 5.920549 8.171777 26 6 0 0.072411 9.645730 2.731194 27 6 0 1.188933 9.284079 1.975295 28 6 0 1.303894 9.708453 0.660221 29 6 0 0.340390 10.492294 0.044438 30 6 0 -0.778143 10.860163 0.785751 31 6 0 -0.891004 10.436042 2.100111 32 1 0 3.998012 11.886340 6.081059 33 1 0 0.798247 12.634413 3.524714 34 1 0 0.897257 7.979437 5.330463 35 1 0 -2.210779 8.980030 4.144367 36 1 0 -2.733870 7.070132 8.961167 37 1 0 -1.020769 6.775616 10.485737 38 1 0 0.630728 5.739002 11.979685 39 1 0 3.190701 4.948145 8.607406 40 1 0 1.513796 5.969412 7.105208 41 1 0 1.961267 8.671023 2.422523 42 1 0 0.463669 10.805035 -0.986295 43 1 0 -1.564410 11.471550 0.356839 44 1 0 -0.941918 11.087665 4.836913 45 1 0 -0.251067 10.115333 6.147006 46 1 0 -0.490840 6.496994 3.635824 47 1 0 -2.265885 6.520291 3.637775 48 1 0 -1.371862 7.427845 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928105 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447390 3.883072 5.609923 2.853080 0.000000 6 N 5.940219 5.185099 6.193203 3.086296 1.350518 7 N 7.633319 5.323916 5.678401 4.517534 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385840 9 N 9.349136 12.699268 13.139698 9.010128 10.180059 10 C 7.220192 5.842975 6.181312 4.074872 2.083277 11 C 6.595782 4.016536 5.282748 3.829000 1.345632 12 C 4.088693 3.015227 5.833949 2.422634 1.446395 13 C 4.036803 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715502 3.808435 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346921 9.525772 4.976484 5.928284 18 C 2.543190 6.359247 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180416 20 C 3.982807 7.642870 9.471024 4.747996 6.061506 21 C 4.699170 8.734763 10.828195 6.070662 7.055310 22 C 6.073734 9.959976 11.623382 6.957543 7.966101 23 C 6.764584 10.225696 11.202767 6.762264 8.013309 24 C 6.297179 9.316236 9.897180 5.605865 7.153497 25 C 4.981853 7.996975 8.961035 4.468031 6.129943 26 C 5.268148 2.374805 3.627136 2.359971 3.017738 27 C 6.424999 3.624294 2.348533 2.650550 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844376 3.617332 2.353043 4.949958 5.155230 30 C 6.932242 2.343675 3.610296 4.800115 4.714084 31 C 5.611862 1.354363 4.068912 3.688246 3.681710 32 H 8.008387 6.917928 6.820413 4.797001 3.125481 33 H 6.775824 3.409998 5.106976 4.323284 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251776 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040247 6.851784 37 H 4.423349 8.746793 11.359957 6.573368 7.305140 38 H 6.769944 10.822354 12.672217 7.978564 8.813874 39 H 7.122435 9.754816 9.733810 5.794070 7.481577 40 H 4.926481 7.376907 7.951148 3.621203 5.633989 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877832 4.504662 2.597954 5.994367 6.124660 43 H 7.374783 2.555546 4.510125 5.769686 5.443076 44 H 4.150145 2.316542 6.160254 3.362021 2.072115 45 H 3.497729 3.846415 6.772707 2.720716 2.044752 46 H 4.208340 4.651576 5.471087 2.631256 5.190632 47 H 3.463400 4.388635 6.572769 3.946068 5.962720 48 H 4.611383 3.467147 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454151 6.447354 0.000000 9 N 9.196276 11.292764 7.632422 0.000000 10 C 1.321811 1.358183 5.751496 9.978758 0.000000 11 C 2.203508 1.322465 5.677490 11.358525 2.087324 12 C 2.435165 3.603378 3.376508 10.048969 3.474086 13 C 3.297626 4.423120 2.970253 10.011172 4.295849 14 C 4.612384 5.903869 2.477503 10.051144 5.733958 15 C 5.743768 6.946215 3.172092 10.364855 6.793017 16 C 4.719084 6.438230 1.305107 8.894050 5.992581 17 C 6.040681 8.045475 2.306748 7.760501 7.356301 18 C 5.254923 7.380235 1.378678 6.862404 6.562649 19 C 8.263140 10.416494 6.486574 1.163234 9.130064 20 C 5.645779 7.885265 2.462908 5.393073 6.872459 21 C 6.558023 8.809360 3.732676 4.832399 7.739410 22 C 7.283214 9.535001 4.877867 3.510336 8.358323 23 C 7.209282 9.425704 5.089825 2.592202 8.194190 24 C 6.387354 8.565296 4.252130 3.510752 7.376126 25 C 5.554317 7.757565 2.871241 4.833405 6.675261 26 C 4.022047 4.382243 4.426712 11.344535 4.658227 27 C 4.395712 4.503179 5.181386 11.507768 4.786481 28 C 5.481062 5.080226 6.530860 12.820560 5.633218 29 C 6.173697 5.529230 7.207712 13.914083 6.303721 30 C 5.914345 5.426700 6.690327 13.789427 6.206304 31 C 4.907506 4.872140 5.365872 12.571368 5.432732 32 H 2.101094 2.151207 6.372859 9.687417 1.081956 33 H 3.232378 2.149389 6.170387 12.301034 3.147187 34 H 3.264259 5.060653 1.905895 8.162667 4.412963 35 H 5.086832 6.130627 3.322061 10.947667 6.144324 36 H 6.910972 8.933569 3.350827 7.717502 8.209987 37 H 6.925020 9.127035 4.073599 5.635910 8.128661 38 H 8.113118 10.343781 5.835927 3.493380 9.155679 39 H 6.647431 8.716696 4.891949 3.494457 7.518341 40 H 5.144504 7.245141 2.525586 5.647239 6.243897 41 H 4.187508 4.578681 4.923089 10.697834 4.595479 42 H 7.121482 6.255969 8.280706 14.914972 7.129215 43 H 6.711357 6.091842 7.452588 14.704124 6.973333 44 H 3.263084 3.954708 4.085546 10.978411 4.118128 45 H 2.526080 4.187406 2.767278 9.223266 3.753214 46 H 5.648327 6.986840 2.989977 9.638049 6.684658 47 H 6.643143 7.932915 3.470421 10.546638 7.753329 48 H 6.086305 6.954972 4.179110 11.326755 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214764 4.789606 4.817592 3.915573 4.672447 18 C 6.681892 4.387865 4.269909 3.670713 4.346585 19 C 10.396046 8.971870 8.927514 8.919753 9.263274 20 C 7.401559 5.369090 5.282514 4.933462 5.478188 21 C 8.388077 6.412013 6.528091 6.146236 6.768950 22 C 9.270451 7.492076 7.594622 7.344524 7.885111 23 C 9.277119 7.683343 7.628588 7.543236 7.934194 24 C 8.395045 6.839662 6.597499 6.598948 6.872919 25 C 7.416387 5.641221 5.342338 5.236995 5.562476 26 C 3.319585 2.518513 1.525002 2.538038 2.997854 27 C 3.753809 3.588187 2.534659 3.622758 3.664213 28 C 4.417592 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090299 4.354601 5.125925 5.093126 30 C 4.371147 4.400294 3.851730 4.424434 4.633796 31 C 3.675131 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638134 7.643812 33 H 1.081053 2.858480 3.602576 4.874222 5.926034 34 H 4.417094 2.666544 1.923657 2.469575 3.064864 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131766 5.747496 5.876881 4.951727 5.671575 37 H 8.626700 6.565174 6.820557 6.312868 7.046642 38 H 10.105439 8.352822 8.556166 8.275199 8.863435 39 H 8.648168 7.296779 6.938578 7.074613 7.214798 40 H 6.871213 5.155246 4.626766 4.613642 4.791283 41 H 4.049894 3.829037 2.726348 3.862650 3.817544 42 H 5.548067 6.138614 5.438495 6.176473 6.056382 43 H 5.011831 5.081147 4.701149 5.099717 5.346151 44 H 2.716419 1.091080 2.189687 2.810762 4.223002 45 H 3.299290 1.091271 2.177346 2.733163 4.179259 46 H 6.092715 4.227578 2.788825 2.170513 1.092475 47 H 6.849814 4.710395 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740267 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764153 2.486931 3.718283 1.402677 26 C 3.865285 6.247863 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553128 12.906216 9.546101 30 C 5.875525 8.224673 7.967878 12.730212 9.097205 31 C 4.534458 6.863064 6.616156 11.491182 7.769879 32 H 6.779093 7.959113 7.076867 8.932367 7.177167 33 H 5.731350 7.622711 7.225770 11.308404 8.093551 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741353 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634032 2.675963 3.408639 40 H 3.784648 4.035374 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521972 8.787882 8.672033 13.626734 9.876212 44 H 3.379337 5.139167 5.008485 9.884913 6.130429 45 H 2.556997 3.927579 3.540479 8.132489 4.485905 46 H 2.766967 4.795889 4.187358 8.573605 5.083724 47 H 2.690367 4.482025 4.395353 9.436036 5.582104 48 H 3.436368 5.706799 5.403095 10.241348 6.526056 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036101 9.076943 9.030515 7.921746 6.711688 27 C 8.697520 9.604570 9.358080 8.135699 7.051832 28 C 10.080761 10.987755 10.716411 9.471821 8.412618 29 C 10.846399 11.853073 11.707764 10.517458 9.376813 30 C 10.332237 11.439093 11.456815 10.361063 9.131146 31 C 8.978960 10.109843 10.189425 9.146384 7.884605 32 H 7.953414 8.405625 8.137942 7.374118 6.863303 33 H 9.106181 10.073664 10.139012 9.241038 8.182237 34 H 5.102342 5.998097 5.845656 4.729255 3.534875 35 H 6.804447 8.074369 8.403125 7.546236 6.171273 36 H 2.932159 4.252793 5.275739 5.289123 4.292073 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246795 9.039212 8.661635 7.387489 6.404953 42 H 11.923442 12.919002 12.744598 11.533575 10.414940 43 H 11.065231 12.224284 12.324731 11.274509 10.011870 44 H 7.094949 8.253684 8.566949 7.790820 6.554455 45 H 5.426293 6.526789 6.825526 6.107137 4.917416 46 H 6.440457 7.428091 7.307361 6.150521 4.919927 47 H 6.779501 7.936372 8.091966 7.127362 5.814962 48 H 7.831839 8.934887 8.934875 7.822107 6.539895 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626035 5.614266 6.433268 7.194606 7.204511 33 H 3.176277 3.711883 4.125802 4.112254 3.624209 34 H 3.195795 3.611692 4.996600 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220990 37 H 8.340596 9.143457 10.514103 11.166341 10.527685 38 H 10.055289 10.628593 12.014156 12.850222 12.390132 39 H 8.143765 8.172656 9.454011 10.591802 10.577428 40 H 5.892784 6.116254 7.454015 8.466866 8.313121 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997787 4.938689 4.996658 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324176 3.653332 4.731675 5.436121 5.219454 47 H 4.007230 4.726323 5.636801 5.956638 5.402028 48 H 2.666369 3.192232 3.926181 4.231803 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469451 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044003 4.993930 0.000000 35 H 2.835623 7.123658 4.774173 3.473888 0.000000 36 H 7.861272 8.764082 8.543541 5.214780 5.207965 37 H 9.150644 8.408857 9.278479 5.630707 6.818250 38 H 11.044629 9.160904 10.911521 7.021591 8.942630 39 H 9.440456 7.427835 9.520310 5.018662 8.083984 40 H 7.126348 6.498481 7.599617 2.751371 5.630529 41 H 3.369672 5.279344 4.275032 3.172778 4.523959 42 H 3.390752 7.975481 4.879321 6.933501 6.066879 43 H 2.136528 7.992452 4.119446 6.556798 4.579393 44 H 2.813768 5.156423 2.672540 3.645167 2.555730 45 H 4.109712 4.603857 3.784606 2.558797 3.023234 46 H 4.246721 7.427922 6.272320 2.645043 3.063049 47 H 4.425812 8.602356 6.839896 3.872953 2.511969 48 H 3.061886 7.887111 5.750236 3.741000 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312092 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303056 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959176 2.472164 0.000000 41 H 8.207377 8.803439 10.084960 7.322848 5.424617 42 H 11.096205 12.249380 13.921539 11.566286 9.484643 43 H 9.735224 11.177743 13.144250 11.542866 9.235224 44 H 6.030020 7.106983 9.060939 8.305954 6.113281 45 H 4.832914 5.529081 7.345065 6.678261 4.606685 46 H 5.806802 6.876028 8.452957 6.377249 4.041477 47 H 5.372136 6.964919 8.865001 7.546072 5.158735 48 H 6.702953 8.111822 9.923882 8.087085 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997108 4.539375 0.000000 45 H 4.566424 7.202120 6.090175 1.771736 0.000000 46 H 3.494471 6.390172 6.053966 4.766586 4.410884 47 H 4.896049 6.869609 5.980934 4.904256 4.824941 48 H 3.557452 5.127817 4.538181 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528638302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000022 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3642 726. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000010 0.000000806 0.000000317 2 9 0.000000279 0.000001149 0.000000721 3 9 -0.000000550 0.000000294 -0.000000141 4 8 -0.000000170 -0.000000058 -0.000000147 5 7 0.000000655 -0.000000057 0.000000201 6 7 0.000001024 -0.000000773 0.000000263 7 7 0.000000900 -0.000000646 0.000000395 8 7 -0.000000281 0.000000089 -0.000000088 9 7 -0.000000410 -0.000002091 -0.000001196 10 6 0.000001017 -0.000000761 0.000000119 11 6 0.000001199 0.000000017 0.000000391 12 6 0.000000395 0.000000069 0.000000408 13 6 0.000000065 0.000000323 0.000000128 14 6 -0.000000221 0.000000729 0.000000243 15 6 -0.000000659 0.000000807 0.000000008 16 6 -0.000000056 0.000000511 0.000000059 17 6 -0.000000003 0.000000324 0.000000173 18 6 -0.000000152 -0.000000038 0.000000015 19 6 -0.000000306 -0.000001794 -0.000000960 20 6 -0.000000178 -0.000000481 -0.000000214 21 6 0.000000006 -0.000000597 -0.000000350 22 6 -0.000000041 -0.000001031 -0.000000531 23 6 -0.000000376 -0.000001267 -0.000000786 24 6 -0.000000471 -0.000001179 -0.000000824 25 6 -0.000000412 -0.000000774 -0.000000533 26 6 -0.000000055 0.000000543 0.000000257 27 6 -0.000000240 0.000000328 -0.000000037 28 6 -0.000000277 0.000000454 0.000000097 29 6 -0.000000184 0.000000901 0.000000324 30 6 0.000000079 0.000001107 0.000000463 31 6 0.000000143 0.000000908 0.000000517 32 1 0.000001068 -0.000001215 0.000000025 33 1 0.000000972 0.000000131 0.000000644 34 1 -0.000000185 -0.000000157 -0.000000150 35 1 -0.000000061 0.000000974 0.000000426 36 1 0.000000093 0.000000351 0.000000199 37 1 0.000000184 -0.000000375 -0.000000101 38 1 0.000000093 -0.000001141 -0.000000492 39 1 -0.000000648 -0.000001405 -0.000000973 40 1 -0.000000563 -0.000000635 -0.000000609 41 1 -0.000000368 0.000000007 -0.000000217 42 1 -0.000000210 0.000001010 0.000000361 43 1 0.000000174 0.000001405 0.000000756 44 1 0.000000683 0.000000507 0.000000546 45 1 0.000000577 0.000000062 0.000000402 46 1 -0.000000886 0.000000548 -0.000000225 47 1 -0.000000872 0.000001092 0.000000045 48 1 -0.000000759 0.000001029 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000046 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -5.46D-12 DEPred=-1.80D-11 R= 3.03D-01 Trust test= 3.03D-01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.64314597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 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 0.000216 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.063295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343756 -0.040613 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126702 10.941886 5.936916 7 7 0 2.679281 12.653629 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199172 11.971754 10 6 0 3.039804 11.829204 5.581817 11 6 0 1.457596 12.233516 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981142 4.681219 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110650 6.362396 10.063648 22 6 0 0.819974 5.786433 10.912739 23 6 0 2.016238 5.273100 10.389650 24 6 0 2.265778 5.345114 9.011978 25 6 0 1.325316 5.920488 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778137 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100112 32 1 0 3.998002 11.886375 6.081034 33 1 0 0.798196 12.634443 3.524740 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980016 4.144360 36 1 0 -2.733862 7.070148 8.961172 37 1 0 -1.020720 6.775714 10.485748 38 1 0 0.630771 5.739087 11.979697 39 1 0 3.190648 4.948031 8.607393 40 1 0 1.513749 5.969312 7.105195 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941929 11.087653 4.836918 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496987 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427834 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193176 3.086292 1.350519 7 N 7.633303 5.323900 5.678410 4.517555 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385850 9 N 9.349135 12.699271 13.139704 9.010133 10.180085 10 C 7.220186 5.842962 6.181294 4.074881 2.083277 11 C 6.595761 4.016522 5.282766 3.829022 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928275 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240495 7.975553 9.180440 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734745 10.828182 6.070646 7.055281 22 C 6.073735 9.959962 11.623372 6.957530 7.966082 23 C 6.764583 10.225697 11.202771 6.762267 8.013328 24 C 6.297176 9.316251 9.897200 5.605886 7.153553 25 C 4.981850 7.996990 8.961055 4.468055 6.129999 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611855 1.354363 4.068912 3.688246 3.681702 32 H 8.008386 6.917914 6.820385 4.797006 3.125481 33 H 6.775795 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746759 11.359931 6.573337 7.305076 38 H 6.769947 10.822332 12.672198 7.978543 8.813834 39 H 7.122432 9.754843 9.733844 5.794106 7.481663 40 H 4.926475 7.376937 7.951186 3.621254 5.634084 41 H 6.560886 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150118 2.316543 6.160258 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447372 0.000000 9 N 9.196312 11.292815 7.632421 0.000000 10 C 1.321811 1.358183 5.751516 9.978810 0.000000 11 C 2.203509 1.322465 5.677503 11.358561 2.087323 12 C 2.435166 3.603378 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364845 6.793019 16 C 4.719091 6.438235 1.305107 8.894049 5.992589 17 C 6.040685 8.045467 2.306748 7.760499 7.356303 18 C 5.254935 7.380243 1.378678 6.862403 6.562664 19 C 8.263175 10.416540 6.486573 1.163234 9.130112 20 C 5.645799 7.885284 2.462908 5.393072 6.872484 21 C 6.558003 8.809334 3.732672 4.832399 7.739390 22 C 7.283203 9.534988 4.877863 3.510335 8.358316 23 C 7.209312 9.425743 5.089825 2.592202 8.194232 24 C 6.387426 8.565382 4.252133 3.510752 7.376215 25 C 5.554388 7.757646 2.871245 4.833405 6.675346 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395691 4.503188 5.181388 11.507773 4.786468 28 C 5.481038 5.080229 6.530861 12.820565 5.633200 29 C 6.173674 5.529224 7.207713 13.914088 6.303700 30 C 5.914327 5.426687 6.690327 13.789432 6.206284 31 C 4.907491 4.872130 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372882 9.687482 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264265 5.060677 1.905897 8.162670 4.412980 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910974 8.933556 3.350827 7.717498 8.209986 37 H 6.924964 9.126966 4.073590 5.635911 8.128601 38 H 8.113084 10.343741 5.835922 3.493380 9.155645 39 H 6.647536 8.716824 4.891954 3.494457 7.518471 40 H 5.144617 7.245266 2.525594 5.647240 6.244026 41 H 4.187488 4.578699 4.923092 10.697840 4.595472 42 H 7.121458 6.255961 8.280707 14.914977 7.129192 43 H 6.711340 6.091824 7.452587 14.704128 6.973312 44 H 3.263087 3.954703 4.085541 10.978416 4.118127 45 H 2.526087 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986856 2.989970 9.638036 6.684664 47 H 6.643143 7.932922 3.470416 10.546626 7.753332 48 H 6.086296 6.954978 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396079 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388047 6.411981 6.528073 6.146230 6.768953 22 C 9.270433 7.492052 7.594608 7.344519 7.885112 23 C 9.277145 7.683348 7.628590 7.543234 7.934186 24 C 8.395113 6.839694 6.597518 6.598951 6.872904 25 C 7.416452 5.641254 5.342359 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081054 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131747 5.747480 5.876876 4.951728 5.671583 37 H 8.626630 6.565115 6.820524 6.312857 7.046650 38 H 10.105396 8.352784 8.556144 8.275192 8.863440 39 H 8.648272 7.296831 6.938610 7.074619 7.214777 40 H 6.871319 5.155309 4.626808 4.613649 4.791258 41 H 4.049918 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779104 7.959121 7.076887 8.932427 7.177199 33 H 5.731346 7.622688 7.225766 11.308431 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069030 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139144 5.008472 9.884916 6.130421 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030518 7.921765 6.711708 27 C 8.697506 9.604558 9.358083 8.135719 7.051853 28 C 10.080747 10.987744 10.716414 9.471840 8.412638 29 C 10.846384 11.853060 11.707767 10.517476 9.376831 30 C 10.332221 11.439080 11.456817 10.361080 9.131163 31 C 8.978943 10.109830 10.189426 9.146401 7.884622 32 H 7.953401 8.405624 8.137995 7.374221 6.863398 33 H 9.106147 10.073641 10.139033 9.241099 8.182294 34 H 5.102327 5.998085 5.845658 4.729274 3.534898 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404976 42 H 11.923427 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324732 11.274525 10.011886 44 H 7.094913 8.253656 8.566949 7.790845 6.554481 45 H 5.426257 6.526762 6.825527 6.107166 4.917448 46 H 6.440460 7.428090 7.307350 6.150501 4.919906 47 H 6.779514 7.936380 8.091957 7.127338 5.814938 48 H 7.831840 8.934886 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194578 7.204487 33 H 3.176299 3.711919 4.125839 4.112279 3.624219 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340565 9.143428 10.514075 11.166312 10.527653 38 H 10.055267 10.628572 12.014136 12.850201 12.390111 39 H 8.143797 8.172690 9.454044 10.591834 10.577458 40 H 5.892822 6.116294 7.454052 8.466900 8.313153 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044019 4.993953 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861266 8.764088 8.543513 5.214778 5.207965 37 H 9.150612 8.408801 9.278405 5.630680 6.818239 38 H 11.044607 9.160875 10.911474 7.021573 8.942623 39 H 9.440486 7.427983 9.520406 5.018694 8.083992 40 H 7.126381 6.498619 7.599714 2.751421 5.630538 41 H 3.369672 5.279329 4.275073 3.172779 4.523959 42 H 3.390752 7.975450 4.879346 6.933501 6.066877 43 H 2.136528 7.992427 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672528 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427926 6.272342 2.645037 3.063049 47 H 4.425813 8.602360 6.839903 3.872950 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803412 10.084941 7.322885 5.424661 42 H 11.096203 12.249351 13.921518 11.566318 9.484676 43 H 9.735218 11.177711 13.144227 11.542895 9.235254 44 H 6.029996 7.106920 9.060896 8.306000 6.113333 45 H 4.832898 5.529017 7.345022 6.678309 4.606747 46 H 5.806809 6.876037 8.452961 6.377221 4.041443 47 H 5.372150 6.964944 8.865017 7.546037 5.158692 48 H 6.702961 8.111827 9.923884 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127821 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524514164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000024 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2431 2219. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3108 758. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000064 0.000000773 0.000000446 2 9 0.000000353 0.000001133 0.000000686 3 9 -0.000000498 0.000000262 -0.000000159 4 8 -0.000000134 -0.000000082 -0.000000103 5 7 0.000000766 -0.000000351 0.000000446 6 7 0.000000644 -0.000000501 0.000000102 7 7 0.000001354 -0.000000596 0.000000425 8 7 -0.000000086 0.000000080 -0.000000112 9 7 -0.000000390 -0.000002108 -0.000001182 10 6 0.000001036 -0.000000769 0.000000067 11 6 0.000000820 -0.000000202 0.000000479 12 6 0.000000623 0.000000292 0.000000335 13 6 -0.000000037 0.000000298 0.000000205 14 6 -0.000000187 0.000000652 0.000000184 15 6 -0.000000755 0.000000883 0.000000015 16 6 -0.000000253 0.000000481 0.000000211 17 6 -0.000000069 0.000000363 0.000000116 18 6 -0.000000148 0.000000003 -0.000000105 19 6 -0.000000404 -0.000001700 -0.000001041 20 6 -0.000000163 -0.000000457 -0.000000387 21 6 -0.000000036 -0.000000633 -0.000000239 22 6 -0.000000087 -0.000001047 -0.000000495 23 6 -0.000000211 -0.000001365 -0.000000746 24 6 -0.000000444 -0.000001160 -0.000000745 25 6 -0.000000412 -0.000000706 -0.000000600 26 6 -0.000000035 0.000000517 0.000000190 27 6 -0.000000251 0.000000290 0.000000025 28 6 -0.000000354 0.000000537 0.000000012 29 6 -0.000000136 0.000000862 0.000000330 30 6 0.000000043 0.000001090 0.000000597 31 6 0.000000062 0.000000942 0.000000439 32 1 0.000001101 -0.000001223 0.000000041 33 1 0.000000945 0.000000218 0.000000560 34 1 -0.000000186 -0.000000142 -0.000000178 35 1 -0.000000028 0.000000996 0.000000435 36 1 0.000000019 0.000000365 0.000000171 37 1 0.000000175 -0.000000439 -0.000000090 38 1 0.000000055 -0.000001160 -0.000000498 39 1 -0.000000640 -0.000001364 -0.000000993 40 1 -0.000000525 -0.000000626 -0.000000564 41 1 -0.000000388 -0.000000001 -0.000000186 42 1 -0.000000212 0.000001017 0.000000353 43 1 0.000000183 0.000001409 0.000000742 44 1 0.000000692 0.000000477 0.000000643 45 1 0.000000583 0.000000064 0.000000301 46 1 -0.000000844 0.000000544 -0.000000206 47 1 -0.000000846 0.000001081 0.000000027 48 1 -0.000000756 0.000001004 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000035 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -1.64D-11 DEPred=-2.06D-11 R= 7.93D-01 Trust test= 7.93D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.37318584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 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2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00001 -0.00001 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00001 -0.00001 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00001 -0.00001 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00001 -0.00001 -1.13758 D37 0.97682 -0.00000 0.00000 -0.00001 -0.00001 0.97682 D38 3.09100 -0.00000 0.00000 -0.00001 -0.00001 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07121 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D47 -1.08139 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.013608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979810 6.699716 2 9 0 -1.992312 10.817550 2.789943 3 9 0 2.392321 9.343746 -0.040618 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110682 11.215299 5.090259 6 7 0 2.126699 10.941878 5.936931 7 7 0 2.679310 12.653599 4.564463 8 7 0 -0.489483 7.380064 6.492419 9 7 0 3.766432 4.199195 11.971755 10 6 0 3.039814 11.829182 5.581829 11 6 0 1.457623 12.233495 4.281783 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196331 4.183065 14 6 0 -1.352618 8.344860 4.380030 15 6 0 -1.370231 7.119805 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183674 7.277715 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110668 6.362362 10.063643 22 6 0 0.819960 5.786405 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265800 5.345162 9.011983 25 6 0 1.325335 5.920530 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303898 9.708457 0.660223 29 6 0 0.340393 10.492296 0.044440 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998009 11.886348 6.081054 33 1 0 0.798234 12.634421 3.524722 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980026 4.144365 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020753 6.775647 10.485740 38 1 0 0.630743 5.739030 11.979689 39 1 0 3.190685 4.948111 8.607401 40 1 0 1.513781 5.969381 7.105204 41 1 0 1.961271 8.671026 2.422525 42 1 0 0.463672 10.805039 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941922 11.087661 4.836914 45 1 0 -0.251068 10.115330 6.147007 46 1 0 -0.490836 6.496992 3.635824 47 1 0 -2.265881 6.520287 3.637772 48 1 0 -1.371857 7.427842 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447385 3.883070 5.609921 2.853082 0.000000 6 N 5.940217 5.185098 6.193195 3.086295 1.350518 7 N 7.633314 5.323913 5.678403 4.517539 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010129 10.180064 10 C 7.220190 5.842972 6.181307 4.074874 2.083277 11 C 6.595776 4.016533 5.282752 3.829006 1.345632 12 C 4.088688 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715505 3.808435 5.597352 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928281 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180420 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734758 10.828190 6.070657 7.055299 22 C 6.073734 9.959971 11.623378 6.957538 7.966092 23 C 6.764584 10.225695 11.202767 6.762264 8.013312 24 C 6.297178 9.316240 9.897185 5.605871 7.153512 25 C 4.981852 7.996979 8.961040 4.468037 6.129958 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611860 1.354363 4.068912 3.688246 3.681709 32 H 8.008385 6.917925 6.820405 4.797002 3.125481 33 H 6.775816 3.409995 5.106986 4.323291 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605625 6.040246 6.851779 37 H 4.423350 8.746782 11.359949 6.573358 7.305118 38 H 6.769945 10.822347 12.672210 7.978556 8.813858 39 H 7.122434 9.754824 9.733819 5.794080 7.481601 40 H 4.926480 7.376917 7.951159 3.621219 5.634017 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124658 43 H 7.374781 2.555546 4.510125 5.769686 5.443074 44 H 4.150138 2.316543 6.160255 3.362021 2.072115 45 H 3.497724 3.846416 6.772706 2.720715 2.044752 46 H 4.208342 4.651576 5.471090 2.631256 5.190632 47 H 3.463405 4.388635 6.572771 3.946067 5.962720 48 H 4.611385 3.467147 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447358 0.000000 9 N 9.196282 11.292774 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978768 0.000000 11 C 2.203508 1.322465 5.677493 11.358531 2.087324 12 C 2.435165 3.603378 3.376508 10.048969 3.474087 13 C 3.297625 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743767 6.946217 3.172091 10.364853 6.793018 16 C 4.719085 6.438231 1.305107 8.894050 5.992583 17 C 6.040680 8.045471 2.306748 7.760500 7.356300 18 C 5.254925 7.380236 1.378678 6.862404 6.562651 19 C 8.263147 10.416503 6.486574 1.163234 9.130073 20 C 5.645782 7.885268 2.462908 5.393073 6.872463 21 C 6.558013 8.809348 3.732675 4.832399 7.739400 22 C 7.283207 9.534993 4.877866 3.510335 8.358316 23 C 7.209287 9.425712 5.089825 2.592202 8.194198 24 C 6.387373 8.565319 4.252131 3.510752 7.376149 25 C 5.554336 7.757587 2.871242 4.833405 6.675284 26 C 4.022043 4.382243 4.426712 11.344535 4.658224 27 C 4.395706 4.503181 5.181386 11.507768 4.786477 28 C 5.481055 5.080227 6.530860 12.820560 5.633213 29 C 6.173691 5.529229 7.207712 13.914083 6.303715 30 C 5.914340 5.426697 6.690327 13.789427 6.206299 31 C 4.907503 4.872138 5.365872 12.571368 5.432728 32 H 2.101094 2.151207 6.372864 9.687430 1.081956 33 H 3.232378 2.149390 6.170389 12.301040 3.147187 34 H 3.264260 5.060659 1.905895 8.162667 4.412967 35 H 5.086833 6.130627 3.322062 10.947667 6.144324 36 H 6.910970 8.933564 3.350827 7.717501 8.209985 37 H 6.924999 9.127010 4.073596 5.635910 8.128639 38 H 8.113103 10.343764 5.835925 3.493380 9.155663 39 H 6.647461 8.716731 4.891950 3.494457 7.518377 40 H 5.144537 7.245177 2.525588 5.647239 6.243934 41 H 4.187503 4.578685 4.923090 10.697834 4.595477 42 H 7.121476 6.255967 8.280706 14.914972 7.129209 43 H 6.711352 6.091838 7.452587 14.704124 6.973328 44 H 3.263085 3.954707 4.085545 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223266 3.753215 46 H 5.648326 6.986844 2.989975 9.638046 6.684660 47 H 6.643143 7.932917 3.470420 10.546636 7.753330 48 H 6.086302 6.954974 4.179108 11.326753 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672449 18 C 6.681891 4.387863 4.269908 3.670713 4.346586 19 C 10.396052 8.971871 8.927514 8.919752 9.263272 20 C 7.401560 5.369089 5.282514 4.933461 5.478187 21 C 8.388066 6.412002 6.528085 6.146234 6.768952 22 C 9.270442 7.492067 7.594616 7.344522 7.885112 23 C 9.277124 7.683343 7.628588 7.543235 7.934192 24 C 8.395063 6.839671 6.597504 6.598949 6.872915 25 C 7.416405 5.641230 5.342344 5.236996 5.562472 26 C 3.319587 2.518513 1.525002 2.538038 2.997855 27 C 3.753813 3.588187 2.534659 3.622758 3.664214 28 C 4.417595 4.729976 3.809727 4.770056 4.655050 29 C 4.715407 5.090298 4.354601 5.125926 5.093127 30 C 4.371147 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638134 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417099 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131760 5.747491 5.876879 4.951727 5.671578 37 H 8.626676 6.565154 6.820547 6.312865 7.046645 38 H 10.105422 8.352809 8.556158 8.275196 8.863437 39 H 8.648197 7.296794 6.938588 7.074615 7.214792 40 H 6.871243 5.155265 4.626779 4.613644 4.791276 41 H 4.049900 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011829 5.081147 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810761 4.223002 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883201 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534457 6.863063 6.616155 11.491182 7.769879 32 H 6.779095 7.959113 7.076871 8.932379 7.177173 33 H 5.731349 7.622704 7.225768 11.308409 8.093551 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741356 2.729880 4.583013 2.163436 38 H 6.866340 5.069026 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672033 13.626734 9.876211 44 H 3.379334 5.139160 5.008481 9.884913 6.130426 45 H 2.556996 3.927574 3.540476 8.132488 4.485903 46 H 2.766967 4.795891 4.187358 8.573602 5.083723 47 H 2.690368 4.482029 4.395354 9.436034 5.582105 48 H 3.436368 5.706801 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030515 7.921751 6.711694 27 C 8.697515 9.604565 9.358080 8.135705 7.051838 28 C 10.080756 10.987751 10.716411 9.471826 8.412624 29 C 10.846393 11.853068 11.707764 10.517463 9.376818 30 C 10.332232 11.439088 11.456815 10.361067 9.131151 31 C 8.978954 10.109838 10.189424 9.146389 7.884610 32 H 7.953405 8.405619 8.137953 7.374145 6.863328 33 H 9.106169 10.073655 10.139016 9.241054 8.182252 34 H 5.102336 5.998092 5.845656 4.729260 3.534882 35 H 6.804446 8.074367 8.403125 7.546237 6.171274 36 H 2.932162 4.252795 5.275738 5.289121 4.292070 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661635 7.387494 6.404959 42 H 11.923437 12.918997 12.744598 11.533580 10.414945 43 H 11.065225 12.224279 12.324731 11.274513 10.011875 44 H 7.094937 8.253674 8.566948 7.790827 6.554463 45 H 5.426281 6.526780 6.825525 6.107145 4.917425 46 H 6.440459 7.428091 7.307359 6.150515 4.919921 47 H 6.779506 7.936376 8.091964 7.127355 5.814955 48 H 7.831840 8.934887 8.934873 7.822103 6.539891 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194599 7.204505 33 H 3.176283 3.711892 4.125811 4.112260 3.624212 34 H 3.195795 3.611692 4.996600 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340586 9.143447 10.514094 11.166332 10.527674 38 H 10.055281 10.628585 12.014149 12.850214 12.390125 39 H 8.143774 8.172665 9.454020 10.591811 10.577436 40 H 5.892796 6.116266 7.454026 8.466876 8.313130 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653334 4.731678 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469447 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044007 4.993936 0.000000 35 H 2.835623 7.123658 4.774172 3.473888 0.000000 36 H 7.861270 8.764081 8.543533 5.214779 5.207965 37 H 9.150634 8.408835 9.278455 5.630698 6.818247 38 H 11.044622 9.160889 10.911504 7.021584 8.942628 39 H 9.440465 7.427876 9.520337 5.018671 8.083986 40 H 7.126358 6.498520 7.599645 2.751386 5.630532 41 H 3.369672 5.279340 4.275042 3.172778 4.523959 42 H 3.390752 7.975473 4.879327 6.933501 6.066879 43 H 2.136528 7.992446 4.119446 6.556798 4.579393 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023236 46 H 4.246722 7.427922 6.272326 2.645041 3.063049 47 H 4.425812 8.602357 6.839898 3.872952 2.511968 48 H 3.061887 7.887110 5.750240 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312099 0.000000 38 H 4.712102 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803429 10.084953 7.322858 5.424630 42 H 11.096205 12.249371 13.921532 11.566295 9.484653 43 H 9.735223 11.177733 13.144242 11.542874 9.235233 44 H 6.030013 7.106963 9.060925 8.305967 6.113298 45 H 4.832909 5.529060 7.345050 6.678275 4.606705 46 H 5.806805 6.876032 8.452959 6.377241 4.041467 47 H 5.372140 6.964928 8.865007 7.546062 5.158722 48 H 6.702955 8.111824 9.923884 8.087080 5.702594 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494473 6.390174 6.053967 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904255 4.824942 48 H 3.557452 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528182392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000015 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2994 944. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2797 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000023 0.000000816 0.000000315 2 9 0.000000304 0.000001140 0.000000708 3 9 -0.000000534 0.000000285 -0.000000150 4 8 -0.000000196 -0.000000054 -0.000000126 5 7 0.000000797 0.000000016 0.000000221 6 7 0.000000919 -0.000000751 0.000000217 7 7 0.000000892 -0.000000548 0.000000267 8 7 -0.000000261 0.000000063 -0.000000013 9 7 -0.000000382 -0.000002114 -0.000001169 10 6 0.000001001 -0.000000893 0.000000231 11 6 0.000001045 -0.000000087 0.000000395 12 6 0.000000461 0.000000112 0.000000397 13 6 0.000000076 0.000000334 0.000000137 14 6 -0.000000210 0.000000698 0.000000220 15 6 -0.000000676 0.000000818 0.000000001 16 6 -0.000000110 0.000000523 0.000000100 17 6 0.000000052 0.000000326 0.000000148 18 6 -0.000000110 -0.000000042 -0.000000028 19 6 -0.000000358 -0.000001752 -0.000001009 20 6 -0.000000201 -0.000000456 -0.000000281 21 6 0.000000021 -0.000000607 -0.000000325 22 6 -0.000000038 -0.000001031 -0.000000531 23 6 -0.000000345 -0.000001284 -0.000000776 24 6 -0.000000484 -0.000001171 -0.000000806 25 6 -0.000000405 -0.000000775 -0.000000528 26 6 -0.000000041 0.000000532 0.000000235 27 6 -0.000000261 0.000000325 -0.000000007 28 6 -0.000000287 0.000000462 0.000000090 29 6 -0.000000176 0.000000895 0.000000312 30 6 0.000000057 0.000001109 0.000000501 31 6 0.000000136 0.000000908 0.000000515 32 1 0.000001123 -0.000001203 0.000000049 33 1 0.000001012 0.000000136 0.000000669 34 1 -0.000000183 -0.000000148 -0.000000167 35 1 -0.000000057 0.000000979 0.000000428 36 1 0.000000064 0.000000347 0.000000212 37 1 0.000000170 -0.000000388 -0.000000099 38 1 0.000000080 -0.000001146 -0.000000503 39 1 -0.000000652 -0.000001391 -0.000000979 40 1 -0.000000555 -0.000000631 -0.000000596 41 1 -0.000000380 0.000000010 -0.000000215 42 1 -0.000000211 0.000001014 0.000000354 43 1 0.000000174 0.000001408 0.000000749 44 1 0.000000689 0.000000492 0.000000571 45 1 0.000000573 0.000000067 0.000000375 46 1 -0.000000883 0.000000551 -0.000000222 47 1 -0.000000869 0.000001086 0.000000041 48 1 -0.000000759 0.000001020 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000033 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= -4.18D-11 DEPred=-1.01D-11 R= 4.13D+00 Trust test= 4.13D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.13755003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 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0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.269387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979817 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343756 -0.040613 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941887 5.936916 7 7 0 2.679282 12.653628 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199172 11.971753 10 6 0 3.039804 11.829204 5.581817 11 6 0 1.457597 12.233516 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277724 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681219 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016238 5.273100 10.389650 24 6 0 2.265779 5.345115 9.011978 25 6 0 1.325317 5.920489 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886374 6.081034 33 1 0 0.798197 12.634443 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070148 8.961172 37 1 0 -1.020721 6.775711 10.485748 38 1 0 0.630769 5.739084 11.979697 39 1 0 3.190649 4.948033 8.607393 40 1 0 1.513750 5.969315 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941929 11.087653 4.836918 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193177 3.086292 1.350519 7 N 7.633303 5.323900 5.678409 4.517554 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139704 9.010132 10.180085 10 C 7.220186 5.842962 6.181295 4.074880 2.083277 11 C 6.595761 4.016523 5.282765 3.829022 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928275 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240495 7.975553 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061515 21 C 4.699172 8.734746 10.828182 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957531 7.966083 23 C 6.764583 10.225697 11.202771 6.762267 8.013328 24 C 6.297176 9.316251 9.897199 5.605886 7.153552 25 C 4.981850 7.996990 8.961054 4.468054 6.129998 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820386 4.797006 3.125481 33 H 6.775795 3.409983 5.107017 4.323310 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040245 6.851772 37 H 4.423352 8.746760 11.359932 6.573338 7.305079 38 H 6.769947 10.822332 12.672198 7.978543 8.813835 39 H 7.122432 9.754842 9.733843 5.794105 7.481661 40 H 4.926476 7.376936 7.951185 3.621253 5.634082 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150118 2.316543 6.160258 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572773 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447372 0.000000 9 N 9.196311 11.292814 7.632421 0.000000 10 C 1.321811 1.358183 5.751516 9.978809 0.000000 11 C 2.203509 1.322465 5.677503 11.358560 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364845 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263174 10.416539 6.486573 1.163234 9.130112 20 C 5.645798 7.885284 2.462908 5.393072 6.872483 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877864 3.510335 8.358317 23 C 7.209312 9.425743 5.089825 2.592202 8.194232 24 C 6.387425 8.565380 4.252133 3.510752 7.376213 25 C 5.554387 7.757644 2.871245 4.833405 6.675344 26 C 4.022032 4.382244 4.426713 11.344539 4.658217 27 C 4.395691 4.503187 5.181388 11.507773 4.786469 28 C 5.481038 5.080229 6.530861 12.820565 5.633200 29 C 6.173675 5.529224 7.207713 13.914087 6.303700 30 C 5.914327 5.426687 6.690327 13.789432 6.206285 31 C 4.907492 4.872130 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372881 9.687480 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264265 5.060676 1.905897 8.162670 4.412980 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933556 3.350827 7.717498 8.209986 37 H 6.924966 9.126968 4.073590 5.635911 8.128603 38 H 8.113086 10.343743 5.835922 3.493380 9.155646 39 H 6.647534 8.716821 4.891954 3.494457 7.518468 40 H 5.144614 7.245263 2.525594 5.647240 6.244023 41 H 4.187488 4.578698 4.923092 10.697840 4.595472 42 H 7.121459 6.255961 8.280707 14.914977 7.129192 43 H 6.711340 6.091824 7.452587 14.704128 6.973312 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986856 2.989970 9.638036 6.684664 47 H 6.643143 7.932921 3.470416 10.546626 7.753332 48 H 6.086296 6.954977 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396078 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388048 6.411982 6.528074 6.146231 6.768953 22 C 9.270434 7.492053 7.594608 7.344519 7.885112 23 C 9.277145 7.683348 7.628590 7.543234 7.934186 24 C 8.395112 6.839693 6.597517 6.598951 6.872904 25 C 7.416451 5.641254 5.342358 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131747 5.747480 5.876876 4.951728 5.671583 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105397 8.352785 8.556145 8.275192 8.863439 39 H 8.648269 7.296830 6.938610 7.074619 7.214777 40 H 6.871316 5.155307 4.626807 4.613649 4.791258 41 H 4.049917 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959120 7.076887 8.932426 7.177198 33 H 5.731346 7.622689 7.225766 11.308430 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139144 5.008473 9.884916 6.130421 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573592 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707767 10.517476 9.376831 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953402 8.405625 8.137994 7.374219 6.863396 33 H 9.106148 10.073642 10.139033 9.241098 8.182293 34 H 5.102327 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404975 42 H 11.923428 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324733 11.274524 10.011886 44 H 7.094914 8.253657 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917448 46 H 6.440460 7.428089 7.307350 6.150501 4.919906 47 H 6.779513 7.936380 8.091957 7.127338 5.814938 48 H 7.831840 8.934886 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614248 6.433243 7.194579 7.204488 33 H 3.176298 3.711918 4.125837 4.112278 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143429 10.514075 11.166313 10.527654 38 H 10.055268 10.628573 12.014137 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577457 40 H 5.892821 6.116293 7.454051 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044019 4.993952 0.000000 35 H 2.835622 7.123659 4.774166 3.473888 0.000000 36 H 7.861266 8.764087 8.543513 5.214778 5.207965 37 H 9.150613 8.408803 9.278407 5.630681 6.818239 38 H 11.044608 9.160876 10.911476 7.021573 8.942623 39 H 9.440485 7.427980 9.520404 5.018693 8.083992 40 H 7.126381 6.498616 7.599711 2.751420 5.630538 41 H 3.369672 5.279330 4.275072 3.172779 4.523959 42 H 3.390752 7.975451 4.879345 6.933501 6.066877 43 H 2.136528 7.992428 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803413 10.084942 7.322884 5.424660 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542894 9.235253 44 H 6.029996 7.106922 9.060897 8.305999 6.113332 45 H 4.832898 5.529019 7.345024 6.678308 4.606746 46 H 5.806809 6.876037 8.452960 6.377221 4.041443 47 H 5.372149 6.964943 8.865016 7.546037 5.158693 48 H 6.702960 8.111827 9.923884 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127821 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524765074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2721 2657. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000070 0.000000771 0.000000429 2 9 0.000000339 0.000001140 0.000000689 3 9 -0.000000508 0.000000268 -0.000000156 4 8 -0.000000137 -0.000000078 -0.000000114 5 7 0.000000702 -0.000000341 0.000000420 6 7 0.000000701 -0.000000509 0.000000100 7 7 0.000001329 -0.000000588 0.000000425 8 7 -0.000000119 0.000000088 -0.000000127 9 7 -0.000000401 -0.000002100 -0.000001192 10 6 0.000001034 -0.000000766 0.000000078 11 6 0.000000903 -0.000000194 0.000000498 12 6 0.000000596 0.000000253 0.000000346 13 6 -0.000000023 0.000000317 0.000000191 14 6 -0.000000199 0.000000665 0.000000196 15 6 -0.000000736 0.000000873 0.000000019 16 6 -0.000000234 0.000000480 0.000000177 17 6 -0.000000071 0.000000354 0.000000139 18 6 -0.000000155 -0.000000000 -0.000000081 19 6 -0.000000373 -0.000001725 -0.000001014 20 6 -0.000000164 -0.000000463 -0.000000357 21 6 -0.000000034 -0.000000627 -0.000000256 22 6 -0.000000087 -0.000001043 -0.000000502 23 6 -0.000000230 -0.000001353 -0.000000747 24 6 -0.000000449 -0.000001162 -0.000000762 25 6 -0.000000415 -0.000000713 -0.000000593 26 6 -0.000000033 0.000000516 0.000000202 27 6 -0.000000251 0.000000296 0.000000016 28 6 -0.000000343 0.000000523 0.000000023 29 6 -0.000000140 0.000000867 0.000000329 30 6 0.000000046 0.000001093 0.000000578 31 6 0.000000072 0.000000939 0.000000449 32 1 0.000001081 -0.000001219 0.000000026 33 1 0.000000940 0.000000212 0.000000558 34 1 -0.000000180 -0.000000151 -0.000000167 35 1 -0.000000032 0.000000990 0.000000436 36 1 0.000000033 0.000000365 0.000000171 37 1 0.000000178 -0.000000432 -0.000000093 38 1 0.000000058 -0.000001160 -0.000000493 39 1 -0.000000635 -0.000001367 -0.000000991 40 1 -0.000000529 -0.000000623 -0.000000572 41 1 -0.000000383 -0.000000001 -0.000000189 42 1 -0.000000212 0.000001016 0.000000355 43 1 0.000000182 0.000001409 0.000000743 44 1 0.000000689 0.000000484 0.000000629 45 1 0.000000580 0.000000062 0.000000316 46 1 -0.000000852 0.000000544 -0.000000209 47 1 -0.000000851 0.000001082 0.000000030 48 1 -0.000000757 0.000001009 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000029 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 1.18D-11 DEPred=-9.27D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.51734359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.377330D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979811 6.699716 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110681 11.215300 5.090259 6 7 0 2.126699 10.941880 5.936929 7 7 0 2.679305 12.653603 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766431 4.199192 11.971754 10 6 0 3.039813 11.829185 5.581828 11 6 0 1.457619 12.233498 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119804 3.456186 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183674 7.277717 8.054573 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681235 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110665 6.362368 10.063644 22 6 0 0.819963 5.786410 10.912735 23 6 0 2.016243 5.273111 10.389650 24 6 0 2.265796 5.345154 9.011982 25 6 0 1.325331 5.920523 8.171773 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303899 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081052 33 1 0 0.798228 12.634424 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733867 7.070138 8.961169 37 1 0 -1.020747 6.775659 10.485742 38 1 0 0.630748 5.739041 11.979690 39 1 0 3.190678 4.948097 8.607400 40 1 0 1.513775 5.969369 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356839 44 1 0 -0.941923 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520286 3.637772 48 1 0 -1.371855 7.427841 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447384 3.883069 5.609921 2.853082 0.000000 6 N 5.940217 5.185097 6.193193 3.086294 1.350519 7 N 7.633312 5.323911 5.678403 4.517541 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139699 9.010129 10.180066 10 C 7.220189 5.842971 6.181305 4.074875 2.083277 11 C 6.595773 4.016532 5.282754 3.829008 1.345632 12 C 4.088686 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928279 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188744 11.582808 12.240490 7.975549 9.180422 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734755 10.828188 6.070654 7.055295 22 C 6.073735 9.959969 11.623376 6.957536 7.966090 23 C 6.764584 10.225695 11.202767 6.762264 8.013314 24 C 6.297177 9.316242 9.897187 5.605873 7.153518 25 C 4.981851 7.996981 8.961042 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008385 6.917923 6.820402 4.797002 3.125481 33 H 6.775813 3.409993 5.106990 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257894 10.605625 6.040246 6.851778 37 H 4.423350 8.746778 11.359945 6.573354 7.305110 38 H 6.769946 10.822344 12.672207 7.978554 8.813853 39 H 7.122434 9.754827 9.733823 5.794084 7.481611 40 H 4.926479 7.376920 7.951164 3.621224 5.634028 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150134 2.316543 6.160255 3.362021 2.072115 45 H 3.497723 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631256 5.190633 47 H 3.463407 4.388635 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292779 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978773 0.000000 11 C 2.203508 1.322465 5.677494 11.358535 2.087323 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040680 8.045470 2.306748 7.760500 7.356299 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263150 10.416507 6.486573 1.163234 9.130078 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209290 9.425716 5.089825 2.592202 8.194203 24 C 6.387382 8.565328 4.252131 3.510752 7.376159 25 C 5.554344 7.757596 2.871243 4.833405 6.675294 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481053 5.080227 6.530860 12.820561 5.633211 29 C 6.173689 5.529228 7.207712 13.914083 6.303713 30 C 5.914338 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372866 9.687436 1.081956 33 H 3.232378 2.149390 6.170390 12.301043 3.147187 34 H 3.264261 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933562 3.350827 7.717501 8.209984 37 H 6.924992 9.127002 4.073595 5.635910 8.128631 38 H 8.113098 10.343759 5.835925 3.493380 9.155659 39 H 6.647473 8.716746 4.891951 3.494457 7.518392 40 H 5.144550 7.245191 2.525589 5.647239 6.243949 41 H 4.187501 4.578687 4.923090 10.697835 4.595476 42 H 7.121473 6.255966 8.280706 14.914973 7.129206 43 H 6.711351 6.091836 7.452587 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223266 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932918 3.470419 10.546634 7.753330 48 H 6.086302 6.954974 4.179108 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214757 4.789599 4.817590 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971871 8.927514 8.919752 9.263271 20 C 7.401561 5.369088 5.282514 4.933461 5.478187 21 C 8.388062 6.411998 6.528083 6.146234 6.768952 22 C 9.270440 7.492064 7.594615 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934191 24 C 8.395071 6.839675 6.597506 6.598949 6.872913 25 C 7.416412 5.641234 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090298 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131758 5.747489 5.876878 4.951727 5.671579 37 H 8.626668 6.565147 6.820543 6.312864 7.046646 38 H 10.105417 8.352804 8.556155 8.275196 8.863438 39 H 8.648209 7.296800 6.938591 7.074615 7.214789 40 H 6.871256 5.155272 4.626784 4.613645 4.791273 41 H 4.049902 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011828 5.081148 4.701149 5.099716 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959113 7.076873 8.932385 7.177176 33 H 5.731349 7.622702 7.225768 11.308411 8.093552 34 H 2.422300 4.171970 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379333 5.139157 5.008480 9.884913 6.130425 45 H 2.556996 3.927572 3.540475 8.132488 4.485903 46 H 2.766967 4.795892 4.187358 8.573600 5.083722 47 H 2.690368 4.482030 4.395354 9.436032 5.582104 48 H 3.436368 5.706802 5.403095 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076937 9.030515 7.921753 6.711696 27 C 8.697513 9.604564 9.358080 8.135707 7.051840 28 C 10.080755 10.987749 10.716411 9.471828 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109837 10.189424 9.146391 7.884612 32 H 7.953403 8.405618 8.137958 7.374156 6.863339 33 H 9.106165 10.073652 10.139018 9.241061 8.182259 34 H 5.102335 5.998091 5.845656 4.729262 3.534884 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923435 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224278 12.324731 11.274515 10.011877 44 H 7.094933 8.253671 8.566948 7.790830 6.554466 45 H 5.426276 6.526776 6.825525 6.107148 4.917429 46 H 6.440459 7.428091 7.307357 6.150513 4.919918 47 H 6.779507 7.936377 8.091963 7.127352 5.814952 48 H 7.831840 8.934887 8.934872 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194596 7.204503 33 H 3.176285 3.711895 4.125815 4.112262 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312180 9.600519 10.033459 9.220988 37 H 8.340582 9.143444 10.514090 11.166328 10.527671 38 H 10.055278 10.628583 12.014146 12.850211 12.390122 39 H 8.143778 8.172669 9.454024 10.591815 10.577440 40 H 5.892800 6.116271 7.454030 8.466880 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402029 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764081 8.543530 5.214779 5.207965 37 H 9.150630 8.408827 9.278446 5.630695 6.818245 38 H 11.044619 9.160884 10.911498 7.021582 8.942627 39 H 9.440468 7.427893 9.520348 5.018675 8.083987 40 H 7.126362 6.498537 7.599657 2.751392 5.630533 41 H 3.369672 5.279338 4.275047 3.172778 4.523959 42 H 3.390752 7.975469 4.879329 6.933501 6.066878 43 H 2.136528 7.992443 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427923 6.272328 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061887 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803426 10.084950 7.322862 5.424635 42 H 11.096205 12.249367 13.921529 11.566299 9.484656 43 H 9.735222 11.177729 13.144239 11.542877 9.235237 44 H 6.030010 7.106955 9.060919 8.305973 6.113304 45 H 4.832907 5.529053 7.345045 6.678281 4.606712 46 H 5.806806 6.876033 8.452960 6.377238 4.041463 47 H 5.372142 6.964931 8.865009 7.546058 5.158717 48 H 6.702957 8.111825 9.923884 8.087078 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527883584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3631 147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3135 1508. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000032 0.000000815 0.000000328 2 9 0.000000309 0.000001138 0.000000707 3 9 -0.000000531 0.000000282 -0.000000152 4 8 -0.000000192 -0.000000057 -0.000000121 5 7 0.000000817 -0.000000013 0.000000248 6 7 0.000000888 -0.000000726 0.000000200 7 7 0.000000930 -0.000000545 0.000000272 8 7 -0.000000248 0.000000067 -0.000000019 9 7 -0.000000387 -0.000002110 -0.000001175 10 6 0.000001001 -0.000000903 0.000000234 11 6 0.000001003 -0.000000103 0.000000396 12 6 0.000000481 0.000000134 0.000000394 13 6 0.000000073 0.000000332 0.000000148 14 6 -0.000000210 0.000000692 0.000000215 15 6 -0.000000682 0.000000822 -0.000000001 16 6 -0.000000099 0.000000515 0.000000129 17 6 0.000000036 0.000000330 0.000000148 18 6 -0.000000110 -0.000000032 -0.000000064 19 6 -0.000000357 -0.000001752 -0.000001007 20 6 -0.000000197 -0.000000457 -0.000000287 21 6 0.000000012 -0.000000611 -0.000000311 22 6 -0.000000038 -0.000001036 -0.000000528 23 6 -0.000000336 -0.000001289 -0.000000775 24 6 -0.000000480 -0.000001168 -0.000000798 25 6 -0.000000398 -0.000000771 -0.000000539 26 6 -0.000000045 0.000000531 0.000000230 27 6 -0.000000261 0.000000322 -0.000000004 28 6 -0.000000291 0.000000469 0.000000083 29 6 -0.000000177 0.000000894 0.000000314 30 6 0.000000057 0.000001106 0.000000509 31 6 0.000000132 0.000000910 0.000000509 32 1 0.000001127 -0.000001204 0.000000051 33 1 0.000001005 0.000000146 0.000000654 34 1 -0.000000188 -0.000000143 -0.000000172 35 1 -0.000000055 0.000000982 0.000000427 36 1 0.000000059 0.000000348 0.000000209 37 1 0.000000169 -0.000000393 -0.000000099 38 1 0.000000077 -0.000001148 -0.000000502 39 1 -0.000000651 -0.000001387 -0.000000979 40 1 -0.000000554 -0.000000629 -0.000000591 41 1 -0.000000380 0.000000010 -0.000000213 42 1 -0.000000211 0.000001014 0.000000354 43 1 0.000000176 0.000001408 0.000000749 44 1 0.000000689 0.000000490 0.000000576 45 1 0.000000575 0.000000068 0.000000364 46 1 -0.000000880 0.000000550 -0.000000221 47 1 -0.000000867 0.000001086 0.000000040 48 1 -0.000000759 0.000001018 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000026 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.50D-11 DEPred=-6.38D-12 R=-2.35D+00 Trust test=-2.35D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.23208902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14613 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 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0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.189460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979817 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428031 4.481595 5 7 0 1.110675 11.215306 5.090257 6 7 0 2.126701 10.941886 5.936918 7 7 0 2.679284 12.653626 4.564463 8 7 0 -0.489480 7.380059 6.492418 9 7 0 3.766422 4.199173 11.971753 10 6 0 3.039805 11.829202 5.581818 11 6 0 1.457599 12.233514 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380029 15 6 0 -1.370220 7.119799 3.456187 16 6 0 -1.475514 7.895923 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681220 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362392 10.063648 22 6 0 0.819973 5.786429 10.912738 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265781 5.345119 9.011979 25 6 0 1.325318 5.920492 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998003 11.886372 6.081036 33 1 0 0.798200 12.634441 3.524737 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070148 8.961172 37 1 0 -1.020724 6.775706 10.485747 38 1 0 0.630767 5.739080 11.979696 39 1 0 3.190652 4.948039 8.607394 40 1 0 1.513753 5.969320 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941928 11.087654 4.836917 45 1 0 -0.251065 10.115327 6.147008 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853086 0.000000 6 N 5.940216 5.185092 6.193179 3.086292 1.350519 7 N 7.633304 5.323901 5.678408 4.517552 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139703 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282764 3.829020 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240494 7.975552 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055284 22 C 6.073735 9.959963 11.623373 6.957531 7.966084 23 C 6.764583 10.225697 11.202770 6.762266 8.013327 24 C 6.297176 9.316250 9.897198 5.605885 7.153549 25 C 4.981850 7.996989 8.961053 4.468053 6.129995 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107014 4.323309 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746762 11.359933 6.573340 7.305082 38 H 6.769947 10.822334 12.672199 7.978544 8.813837 39 H 7.122432 9.754841 9.733841 5.794103 7.481657 40 H 4.926476 7.376935 7.951183 3.621250 5.634077 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316543 6.160257 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196309 11.292811 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978806 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087324 12 C 2.435166 3.603377 3.376509 10.048976 3.474087 13 C 3.297621 4.423126 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558004 8.809336 3.732672 4.832399 7.739392 22 C 7.283204 9.534990 4.877864 3.510335 8.358317 23 C 7.209310 9.425740 5.089825 2.592202 8.194229 24 C 6.387421 8.565376 4.252132 3.510752 7.376208 25 C 5.554383 7.757640 2.871245 4.833405 6.675340 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173677 5.529224 7.207713 13.914087 6.303702 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170395 12.301063 3.147187 34 H 3.264265 5.060674 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209985 37 H 6.924968 9.126971 4.073591 5.635911 8.128606 38 H 8.113087 10.343745 5.835922 3.493380 9.155648 39 H 6.647528 8.716814 4.891954 3.494457 7.518461 40 H 5.144608 7.245256 2.525593 5.647240 6.244016 41 H 4.187490 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129194 43 H 6.711341 6.091825 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684663 47 H 6.643143 7.932921 3.470416 10.546626 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388050 6.411984 6.528075 6.146231 6.768953 22 C 9.270435 7.492055 7.594609 7.344519 7.885111 23 C 9.277144 7.683348 7.628590 7.543234 7.934186 24 C 8.395108 6.839692 6.597516 6.598951 6.872904 25 C 7.416447 5.641252 5.342357 5.236998 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770057 4.655052 29 C 4.715409 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626636 6.565120 6.820527 6.312858 7.046650 38 H 10.105400 8.352787 8.556146 8.275192 8.863439 39 H 8.648264 7.296828 6.938608 7.074618 7.214778 40 H 6.871310 5.155304 4.626805 4.613649 4.791259 41 H 4.049915 3.829037 2.726348 3.862652 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788826 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944613 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616154 11.491185 7.769878 32 H 6.779102 7.959119 7.076885 8.932423 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030517 7.921763 6.711706 27 C 8.697507 9.604559 9.358083 8.135718 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412636 29 C 10.846385 11.853061 11.707766 10.517475 9.376830 30 C 10.332223 11.439081 11.456817 10.361078 9.131162 31 C 8.978945 10.109831 10.189426 9.146400 7.884621 32 H 7.953402 8.405624 8.137991 7.374213 6.863391 33 H 9.106150 10.073643 10.139032 9.241095 8.182290 34 H 5.102328 5.998086 5.845658 4.729272 3.534897 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289115 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246783 9.039202 8.661639 7.387508 6.404974 42 H 11.923428 12.918991 12.744601 11.533592 10.414957 43 H 11.065215 12.224272 12.324732 11.274524 10.011885 44 H 7.094916 8.253658 8.566949 7.790844 6.554480 45 H 5.426260 6.526764 6.825527 6.107164 4.917446 46 H 6.440459 7.428089 7.307350 6.150501 4.919907 47 H 6.779512 7.936379 8.091957 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194581 7.204489 33 H 3.176296 3.711915 4.125835 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514077 11.166314 10.527656 38 H 10.055269 10.628574 12.014138 12.850202 12.390112 39 H 8.143794 8.172687 9.454041 10.591832 10.577455 40 H 5.892819 6.116291 7.454049 8.466897 8.313150 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653338 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543515 5.214778 5.207965 37 H 9.150614 8.408805 9.278411 5.630682 6.818240 38 H 11.044609 9.160877 10.911479 7.021574 8.942624 39 H 9.440484 7.427972 9.520398 5.018691 8.083991 40 H 7.126379 6.498608 7.599706 2.751417 5.630537 41 H 3.369672 5.279330 4.275069 3.172779 4.523959 42 H 3.390752 7.975453 4.879343 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645037 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511968 48 H 3.061890 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322882 5.424657 42 H 11.096203 12.249354 13.921520 11.566315 9.484673 43 H 9.735218 11.177714 13.144229 11.542892 9.235251 44 H 6.029997 7.106925 9.060900 8.305996 6.113330 45 H 4.832899 5.529023 7.345026 6.678306 4.606742 46 H 5.806809 6.876036 8.452960 6.377223 4.041445 47 H 5.372149 6.964942 8.865015 7.546039 5.158695 48 H 6.702960 8.111826 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494477 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127821 4.538185 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525092729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000009 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2223 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2612 448. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000000779 0.000000401 2 9 0.000000335 0.000001142 0.000000691 3 9 -0.000000512 0.000000269 -0.000000156 4 8 -0.000000155 -0.000000072 -0.000000118 5 7 0.000000750 -0.000000255 0.000000374 6 7 0.000000720 -0.000000527 0.000000110 7 7 0.000001233 -0.000000540 0.000000328 8 7 -0.000000153 0.000000088 -0.000000102 9 7 -0.000000358 -0.000002127 -0.000001152 10 6 0.000001021 -0.000000854 0.000000165 11 6 0.000000912 -0.000000205 0.000000502 12 6 0.000000578 0.000000229 0.000000356 13 6 -0.000000003 0.000000330 0.000000183 14 6 -0.000000198 0.000000674 0.000000196 15 6 -0.000000723 0.000000860 0.000000018 16 6 -0.000000212 0.000000478 0.000000168 17 6 -0.000000048 0.000000345 0.000000143 18 6 -0.000000141 -0.000000001 -0.000000092 19 6 -0.000000560 -0.000001613 -0.000001184 20 6 -0.000000179 -0.000000456 -0.000000359 21 6 -0.000000007 -0.000000645 -0.000000215 22 6 0.000000035 -0.000001096 -0.000000547 23 6 -0.000000193 -0.000001372 -0.000000703 24 6 -0.000000470 -0.000001169 -0.000000638 25 6 -0.000000365 -0.000000744 -0.000000571 26 6 -0.000000033 0.000000514 0.000000212 27 6 -0.000000259 0.000000300 0.000000018 28 6 -0.000000331 0.000000509 0.000000034 29 6 -0.000000147 0.000000873 0.000000324 30 6 0.000000044 0.000001097 0.000000568 31 6 0.000000084 0.000000930 0.000000461 32 1 0.000001105 -0.000001207 0.000000032 33 1 0.000000968 0.000000193 0.000000584 34 1 -0.000000173 -0.000000153 -0.000000167 35 1 -0.000000038 0.000000989 0.000000435 36 1 0.000000032 0.000000360 0.000000185 37 1 0.000000157 -0.000000429 -0.000000097 38 1 0.000000045 -0.000001159 -0.000000522 39 1 -0.000000657 -0.000001345 -0.000000994 40 1 -0.000000533 -0.000000610 -0.000000586 41 1 -0.000000383 0.000000000 -0.000000195 42 1 -0.000000212 0.000001015 0.000000354 43 1 0.000000182 0.000001410 0.000000745 44 1 0.000000688 0.000000487 0.000000621 45 1 0.000000578 0.000000064 0.000000319 46 1 -0.000000860 0.000000548 -0.000000212 47 1 -0.000000856 0.000001082 0.000000033 48 1 -0.000000758 0.000001012 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000035 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -2.27D-11 DEPred=-5.19D-12 R= 4.38D+00 Trust test= 4.38D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.50538525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09002 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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-3.13207 -0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55339 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58366 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00001 -0.00001 1.55609 D18 -0.59003 -0.00000 0.00000 -0.00002 -0.00002 -0.59005 D19 -2.62841 -0.00000 0.00000 -0.00002 -0.00002 -2.62843 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D28 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00001 -0.00001 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00000 -0.00000 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00000 -0.00000 -1.13757 D37 0.97682 0.00000 0.00000 -0.00000 -0.00000 0.97682 D38 3.09100 -0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07121 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 -0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D47 -1.08139 -0.00000 0.00000 -0.00000 -0.00000 -1.08139 D48 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 0.00000 0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00000 0.00000 -2.10950 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00853 0.00000 0.00000 -0.00000 -0.00000 1.00853 D55 3.10335 0.00000 0.00000 -0.00000 -0.00000 3.10335 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13114 -0.00000 0.00000 -0.00000 -0.00000 -1.13114 D58 0.96368 -0.00000 0.00000 -0.00000 -0.00000 0.96368 D59 3.05349 -0.00000 0.00000 -0.00000 -0.00000 3.05349 D60 3.08752 0.00000 0.00000 -0.00000 -0.00000 3.08752 D61 -1.10084 0.00000 0.00000 -0.00000 -0.00000 -1.10084 D62 0.98896 0.00000 0.00000 -0.00000 -0.00000 0.98896 D63 2.36278 0.00000 0.00000 0.00001 0.00001 2.36279 D64 -0.80735 0.00000 0.00000 0.00001 0.00001 -0.80735 D65 -1.76915 0.00000 0.00000 0.00001 0.00001 -1.76914 D66 1.34391 0.00000 0.00000 0.00001 0.00001 1.34391 D67 0.30246 0.00000 0.00000 0.00001 0.00001 0.30247 D68 -2.86767 0.00000 0.00000 0.00001 0.00001 -2.86766 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D71 3.10396 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D73 2.86932 0.00000 0.00000 0.00003 0.00003 2.86935 D74 -0.27332 0.00000 0.00000 0.00003 0.00003 -0.27329 D75 -0.28798 0.00000 0.00000 0.00003 0.00003 -0.28795 D76 2.85257 0.00000 0.00000 0.00003 0.00003 2.85260 D77 3.13068 0.00000 0.00000 0.00000 0.00000 3.13068 D78 -0.02943 0.00000 0.00000 0.00000 0.00000 -0.02942 D79 -0.00988 -0.00000 0.00000 0.00000 0.00000 -0.00988 D80 3.11320 0.00000 0.00000 0.00000 0.00000 3.11320 D81 -3.13382 -0.00000 0.00000 -0.00000 -0.00000 -3.13382 D82 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D83 0.00675 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D84 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.078548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979810 6.699717 2 9 0 -1.992311 10.817551 2.789944 3 9 0 2.392319 9.343743 -0.040619 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110684 11.215300 5.090258 6 7 0 2.126700 10.941880 5.936930 7 7 0 2.679312 12.653598 4.564459 8 7 0 -0.489483 7.380065 6.492420 9 7 0 3.766432 4.199195 11.971755 10 6 0 3.039816 11.829182 5.581827 11 6 0 1.457625 12.233495 4.281781 12 6 0 -0.109577 10.439134 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370232 7.119806 3.456188 16 6 0 -1.475518 7.895927 5.810565 17 6 0 -2.183675 7.277715 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110671 6.362355 10.063643 22 6 0 0.819957 5.786398 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265803 5.345168 9.011985 25 6 0 1.325338 5.920537 8.171775 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284081 1.975296 28 6 0 1.303897 9.708455 0.660223 29 6 0 0.340392 10.492295 0.044439 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998010 11.886349 6.081052 33 1 0 0.798235 12.634419 3.524719 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980027 4.144366 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020760 6.775634 10.485740 38 1 0 0.630737 5.739018 11.979687 39 1 0 3.190690 4.948122 8.607403 40 1 0 1.513787 5.969393 7.105206 41 1 0 1.961270 8.671025 2.422525 42 1 0 0.463671 10.805037 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941921 11.087662 4.836915 45 1 0 -0.251066 10.115331 6.147007 46 1 0 -0.490836 6.496993 3.635825 47 1 0 -2.265881 6.520288 3.637774 48 1 0 -1.371858 7.427843 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447387 3.883070 5.609921 2.853082 0.000000 6 N 5.940219 5.185097 6.193196 3.086296 1.350519 7 N 7.633316 5.323911 5.678402 4.517538 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010128 10.180065 10 C 7.220191 5.842971 6.181307 4.074874 2.083277 11 C 6.595777 4.016532 5.282751 3.829005 1.345632 12 C 4.088689 3.015227 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932420 4.269136 17 C 1.714591 6.346919 9.525772 4.976484 5.928283 18 C 2.543190 6.359246 8.774848 4.071426 5.348608 19 C 8.188744 11.582808 12.240490 7.975549 9.180421 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734760 10.828192 6.070659 7.055305 22 C 6.073734 9.959973 11.623380 6.957540 7.966098 23 C 6.764584 10.225696 11.202767 6.762264 8.013313 24 C 6.297178 9.316239 9.897183 5.605869 7.153509 25 C 4.981852 7.996978 8.961038 4.468035 6.129954 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008387 6.917924 6.820406 4.797002 3.125481 33 H 6.775817 3.409993 5.106984 4.323289 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040247 6.851782 37 H 4.423350 8.746787 11.359952 6.573362 7.305128 38 H 6.769945 10.822350 12.672213 7.978560 8.813867 39 H 7.122434 9.754821 9.733816 5.794076 7.481594 40 H 4.926480 7.376913 7.951155 3.621213 5.634008 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124658 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150139 2.316543 6.160255 3.362021 2.072115 45 H 3.497726 3.846417 6.772706 2.720715 2.044752 46 H 4.208342 4.651577 5.471089 2.631256 5.190632 47 H 3.463404 4.388636 6.572770 3.946067 5.962721 48 H 4.611385 3.467148 4.882058 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447359 0.000000 9 N 9.196283 11.292776 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978770 0.000000 11 C 2.203509 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297625 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743767 6.946216 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040683 8.045474 2.306748 7.760500 7.356302 18 C 5.254927 7.380237 1.378678 6.862403 6.562653 19 C 8.263148 10.416504 6.486573 1.163234 9.130075 20 C 5.645784 7.885270 2.462908 5.393073 6.872465 21 C 6.558021 8.809356 3.732675 4.832399 7.739408 22 C 7.283213 9.535000 4.877866 3.510335 8.358324 23 C 7.209289 9.425714 5.089825 2.592202 8.194200 24 C 6.387370 8.565315 4.252130 3.510752 7.376145 25 C 5.554332 7.757582 2.871242 4.833405 6.675280 26 C 4.022044 4.382242 4.426712 11.344535 4.658224 27 C 4.395707 4.503180 5.181386 11.507768 4.786478 28 C 5.481056 5.080225 6.530860 12.820560 5.633213 29 C 6.173691 5.529227 7.207712 13.914083 6.303715 30 C 5.914340 5.426695 6.690327 13.789427 6.206298 31 C 4.907503 4.872137 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687432 1.081956 33 H 3.232378 2.149389 6.170389 12.301041 3.147187 34 H 3.264261 5.060658 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947666 6.144324 36 H 6.910973 8.933567 3.350827 7.717501 8.209988 37 H 6.925011 9.127023 4.073597 5.635910 8.128652 38 H 8.113113 10.343775 5.835926 3.493380 9.155675 39 H 6.647453 8.716723 4.891950 3.494457 7.518368 40 H 5.144527 7.245167 2.525587 5.647239 6.243924 41 H 4.187504 4.578684 4.923089 10.697834 4.595477 42 H 7.121476 6.255965 8.280706 14.914972 7.129208 43 H 6.711352 6.091836 7.452588 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526081 4.187406 2.767279 9.223266 3.753214 46 H 5.648327 6.986844 2.989976 9.638046 6.684660 47 H 6.643144 7.932916 3.470420 10.546635 7.753330 48 H 6.086303 6.954973 4.179109 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214761 4.789603 4.817591 3.915574 4.672449 18 C 6.681892 4.387864 4.269908 3.670713 4.346585 19 C 10.396053 8.971871 8.927514 8.919752 9.263272 20 C 7.401562 5.369090 5.282514 4.933462 5.478187 21 C 8.388072 6.412006 6.528088 6.146235 6.768951 22 C 9.270449 7.492071 7.594619 7.344523 7.885111 23 C 9.277125 7.683344 7.628588 7.543235 7.934192 24 C 8.395060 6.839668 6.597502 6.598949 6.872916 25 C 7.416400 5.641227 5.342341 5.236995 5.562473 26 C 3.319586 2.518513 1.525002 2.538038 2.997855 27 C 3.753812 3.588187 2.534659 3.622758 3.664213 28 C 4.417594 4.729976 3.809727 4.770056 4.655050 29 C 4.715405 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081053 2.858480 3.602579 4.874222 5.926036 34 H 4.417099 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131762 5.747492 5.876880 4.951727 5.671577 37 H 8.626687 6.565162 6.820551 6.312866 7.046644 38 H 10.105431 8.352815 8.556162 8.275197 8.863436 39 H 8.648189 7.296789 6.938584 7.074614 7.214793 40 H 6.871234 5.155258 4.626774 4.613643 4.791278 41 H 4.049899 3.829037 2.726348 3.862650 3.817544 42 H 5.548067 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081147 4.701149 5.099717 5.346151 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092718 4.227578 2.788826 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171189 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616156 11.491182 7.769879 32 H 6.779096 7.959116 7.076873 8.932381 7.177175 33 H 5.731349 7.622706 7.225769 11.308409 8.093553 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741355 2.729880 4.583012 2.163436 38 H 6.866340 5.069026 4.648033 2.675585 3.408045 39 H 6.187516 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035372 2.687914 4.592330 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379334 5.139161 5.008482 9.884912 6.130427 45 H 2.556997 3.927576 3.540478 8.132488 4.485904 46 H 2.766967 4.795891 4.187358 8.573602 5.083723 47 H 2.690367 4.482027 4.395353 9.436033 5.582104 48 H 3.436368 5.706801 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036098 9.076940 9.030515 7.921750 6.711692 27 C 8.697517 9.604567 9.358080 8.135703 7.051836 28 C 10.080759 10.987753 10.716411 9.471825 8.412622 29 C 10.846396 11.853070 11.707764 10.517461 9.376816 30 C 10.332234 11.439090 11.456815 10.361066 9.131149 31 C 8.978957 10.109840 10.189425 9.146387 7.884608 32 H 7.953414 8.405628 8.137955 7.374141 6.863324 33 H 9.106175 10.073660 10.139017 9.241051 8.182248 34 H 5.102339 5.998094 5.845656 4.729258 3.534879 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932161 4.252795 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246792 9.039210 8.661635 7.387493 6.404957 42 H 11.923439 12.918999 12.744598 11.533578 10.414943 43 H 11.065227 12.224281 12.324731 11.274512 10.011873 44 H 7.094941 8.253678 8.566948 7.790824 6.554460 45 H 5.426286 6.526784 6.825526 6.107142 4.917422 46 H 6.440458 7.428090 7.307359 6.150517 4.919922 47 H 6.779504 7.936374 8.091964 7.127357 5.814957 48 H 7.831840 8.934887 8.934873 7.822104 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194599 7.204505 33 H 3.176281 3.711890 4.125809 4.112258 3.624209 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340590 9.143451 10.514097 11.166336 10.527679 38 H 10.055284 10.628589 12.014152 12.850217 12.390128 39 H 8.143771 8.172662 9.454017 10.591808 10.577433 40 H 5.892791 6.116261 7.454022 8.466872 8.313127 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938691 4.996660 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653333 4.731677 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926181 4.231804 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044008 4.993935 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861271 8.764084 8.543535 5.214780 5.207965 37 H 9.150638 8.408848 9.278465 5.630702 6.818248 38 H 11.044625 9.160901 10.911512 7.021587 8.942629 39 H 9.440462 7.427867 9.520330 5.018668 8.083985 40 H 7.126354 6.498510 7.599637 2.751380 5.630530 41 H 3.369672 5.279341 4.275041 3.172778 4.523959 42 H 3.390752 7.975473 4.879325 6.933501 6.066878 43 H 2.136528 7.992445 4.119444 6.556798 4.579393 44 H 2.813769 5.156423 2.672538 3.645167 2.555729 45 H 4.109713 4.603858 3.784605 2.558797 3.023236 46 H 4.246722 7.427923 6.272324 2.645041 3.063049 47 H 4.425812 8.602357 6.839897 3.872952 2.511968 48 H 3.061887 7.887110 5.750238 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312096 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303053 4.960268 4.307108 0.000000 40 H 4.764326 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803433 10.084956 7.322855 5.424625 42 H 11.096205 12.249375 13.921535 11.566292 9.484649 43 H 9.735223 11.177737 13.144245 11.542871 9.235230 44 H 6.030014 7.106970 9.060930 8.305962 6.113291 45 H 4.832911 5.529069 7.345056 6.678269 4.606697 46 H 5.806804 6.876030 8.452958 6.377243 4.041470 47 H 5.372139 6.964924 8.865004 7.546065 5.158726 48 H 6.702955 8.111823 9.923883 8.087081 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494472 6.390173 6.053967 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528106192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000017 -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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2677 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3108 758. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000031 0.000000810 0.000000332 2 9 0.000000295 0.000001143 0.000000714 3 9 -0.000000537 0.000000288 -0.000000149 4 8 -0.000000173 -0.000000061 -0.000000132 5 7 0.000000700 -0.000000110 0.000000268 6 7 0.000000933 -0.000000705 0.000000181 7 7 0.000001011 -0.000000594 0.000000385 8 7 -0.000000276 0.000000091 -0.000000081 9 7 -0.000000430 -0.000002080 -0.000001214 10 6 0.000001007 -0.000000812 0.000000154 11 6 0.000001082 -0.000000073 0.000000418 12 6 0.000000457 0.000000119 0.000000405 13 6 0.000000057 0.000000342 0.000000137 14 6 -0.000000217 0.000000718 0.000000236 15 6 -0.000000672 0.000000813 0.000000002 16 6 -0.000000033 0.000000486 0.000000131 17 6 -0.000000003 0.000000325 0.000000168 18 6 -0.000000132 -0.000000025 -0.000000054 19 6 -0.000000204 -0.000001851 -0.000000868 20 6 -0.000000183 -0.000000474 -0.000000241 21 6 -0.000000023 -0.000000589 -0.000000340 22 6 -0.000000115 -0.000001001 -0.000000508 23 6 -0.000000362 -0.000001276 -0.000000784 24 6 -0.000000470 -0.000001163 -0.000000899 25 6 -0.000000417 -0.000000759 -0.000000570 26 6 -0.000000060 0.000000539 0.000000237 27 6 -0.000000255 0.000000326 -0.000000017 28 6 -0.000000283 0.000000461 0.000000092 29 6 -0.000000185 0.000000899 0.000000317 30 6 0.000000069 0.000001104 0.000000487 31 6 0.000000148 0.000000903 0.000000518 32 1 0.000001086 -0.000001209 0.000000031 33 1 0.000000961 0.000000157 0.000000615 34 1 -0.000000191 -0.000000151 -0.000000157 35 1 -0.000000057 0.000000977 0.000000423 36 1 0.000000081 0.000000352 0.000000201 37 1 0.000000186 -0.000000387 -0.000000104 38 1 0.000000084 -0.000001147 -0.000000477 39 1 -0.000000632 -0.000001403 -0.000000980 40 1 -0.000000562 -0.000000631 -0.000000587 41 1 -0.000000372 0.000000008 -0.000000215 42 1 -0.000000210 0.000001012 0.000000357 43 1 0.000000174 0.000001407 0.000000752 44 1 0.000000689 0.000000498 0.000000559 45 1 0.000000580 0.000000065 0.000000371 46 1 -0.000000884 0.000000549 -0.000000223 47 1 -0.000000870 0.000001088 0.000000042 48 1 -0.000000759 0.000001022 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000033 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 3.73D-11 DEPred=-1.08D-11 R=-3.46D+00 Trust test=-3.46D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.39341932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 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0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 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D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.053048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979816 6.699717 2 9 0 -1.992311 10.817544 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936918 7 7 0 2.679285 12.653626 4.564463 8 7 0 -0.489480 7.380059 6.492418 9 7 0 3.766422 4.199174 11.971753 10 6 0 3.039805 11.829202 5.581819 11 6 0 1.457600 12.233514 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380029 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681221 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110653 6.362392 10.063648 22 6 0 0.819973 5.786429 10.912738 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265781 5.345119 9.011979 25 6 0 1.325319 5.920493 8.171770 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708461 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436038 2.100111 32 1 0 3.998003 11.886372 6.081037 33 1 0 0.798201 12.634440 3.524737 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980018 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020724 6.775705 10.485747 38 1 0 0.630767 5.739080 11.979696 39 1 0 3.190652 4.948041 8.607394 40 1 0 1.513753 5.969321 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087654 4.836917 45 1 0 -0.251065 10.115327 6.147008 46 1 0 -0.490824 6.496988 3.635827 47 1 0 -2.265869 6.520280 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883064 5.609919 2.853086 0.000000 6 N 5.940217 5.185092 6.193179 3.086292 1.350519 7 N 7.633304 5.323902 5.678409 4.517552 2.192204 8 N 2.556038 5.270970 7.405500 2.759833 4.385849 9 N 9.349135 12.699270 13.139703 9.010132 10.180082 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282764 3.829020 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240494 7.975552 9.180437 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055284 22 C 6.073735 9.959963 11.623373 6.957531 7.966084 23 C 6.764583 10.225696 11.202770 6.762266 8.013327 24 C 6.297176 9.316250 9.897198 5.605884 7.153548 25 C 4.981850 7.996989 8.961053 4.468053 6.129994 26 C 5.268144 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844373 3.617332 2.353043 4.949958 5.155223 30 C 6.932237 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917916 6.820388 4.797005 3.125481 33 H 6.775797 3.409985 5.107014 4.323308 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851773 37 H 4.423352 8.746762 11.359934 6.573340 7.305082 38 H 6.769947 10.822334 12.672199 7.978544 8.813837 39 H 7.122432 9.754840 9.733841 5.794102 7.481655 40 H 4.926476 7.376934 7.951182 3.621249 5.634076 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196308 11.292810 7.632421 0.000000 10 C 1.321811 1.358183 5.751514 9.978805 0.000000 11 C 2.203509 1.322465 5.677502 11.358557 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263171 10.416536 6.486573 1.163234 9.130108 20 C 5.645797 7.885282 2.462908 5.393072 6.872481 21 C 6.558004 8.809336 3.732672 4.832399 7.739392 22 C 7.283204 9.534989 4.877864 3.510335 8.358316 23 C 7.209309 9.425740 5.089825 2.592202 8.194228 24 C 6.387420 8.565374 4.252132 3.510752 7.376207 25 C 5.554382 7.757638 2.871245 4.833405 6.675339 26 C 4.022034 4.382244 4.426713 11.344538 4.658217 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633202 29 C 6.173677 5.529225 7.207713 13.914087 6.303702 30 C 5.914329 5.426689 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687475 1.081956 33 H 3.232378 2.149389 6.170395 12.301062 3.147187 34 H 3.264265 5.060674 1.905897 8.162670 4.412978 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209986 37 H 6.924969 9.126972 4.073591 5.635911 8.128606 38 H 8.113087 10.343744 5.835922 3.493380 9.155648 39 H 6.647527 8.716813 4.891953 3.494457 7.518460 40 H 5.144607 7.245255 2.525593 5.647240 6.244014 41 H 4.187490 4.578697 4.923092 10.697839 4.595472 42 H 7.121461 6.255962 8.280707 14.914976 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986855 2.989971 9.638037 6.684664 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396075 8.971876 8.927517 8.919751 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388050 6.411984 6.528075 6.146231 6.768953 22 C 9.270434 7.492055 7.594609 7.344520 7.885112 23 C 9.277143 7.683347 7.628590 7.543234 7.934186 24 C 8.395107 6.839691 6.597516 6.598951 6.872905 25 C 7.416446 5.641251 5.342357 5.236998 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770057 4.655052 29 C 4.715409 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614696 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131749 5.747481 5.876876 4.951728 5.671583 37 H 8.626636 6.565121 6.820527 6.312858 7.046650 38 H 10.105399 8.352787 8.556146 8.275192 8.863439 39 H 8.648262 7.296827 6.938607 7.074618 7.214778 40 H 6.871309 5.155303 4.626804 4.613649 4.791260 41 H 4.049915 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944613 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992589 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616154 11.491184 7.769878 32 H 6.779102 7.959119 7.076885 8.932422 7.177195 33 H 5.731346 7.622690 7.225766 11.308428 8.093556 34 H 2.422300 4.171969 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379327 5.139146 5.008473 9.884915 6.130422 45 H 2.556995 3.927565 3.540472 8.132491 4.485902 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482035 4.395355 9.436026 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030517 7.921763 6.711706 27 C 8.697507 9.604559 9.358083 8.135717 7.051851 28 C 10.080749 10.987744 10.716414 9.471839 8.412636 29 C 10.846385 11.853061 11.707766 10.517475 9.376829 30 C 10.332223 11.439081 11.456816 10.361078 9.131162 31 C 8.978945 10.109831 10.189426 9.146400 7.884621 32 H 7.953402 8.405624 8.137990 7.374211 6.863389 33 H 9.106150 10.073643 10.139031 9.241094 8.182289 34 H 5.102328 5.998086 5.845658 4.729272 3.534896 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289115 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246783 9.039202 8.661639 7.387508 6.404974 42 H 11.923429 12.918991 12.744601 11.533591 10.414956 43 H 11.065215 12.224272 12.324732 11.274523 10.011885 44 H 7.094916 8.253659 8.566949 7.790843 6.554479 45 H 5.426260 6.526764 6.825527 6.107163 4.917446 46 H 6.440460 7.428090 7.307351 6.150502 4.919908 47 H 6.779512 7.936379 8.091958 7.127340 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626023 5.614249 6.433245 7.194581 7.204490 33 H 3.176296 3.711915 4.125835 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514077 11.166314 10.527656 38 H 10.055269 10.628574 12.014138 12.850202 12.390112 39 H 8.143794 8.172687 9.454041 10.591831 10.577455 40 H 5.892819 6.116290 7.454049 8.466896 8.313150 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653338 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044017 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861267 8.764086 8.543515 5.214778 5.207965 37 H 9.150615 8.408805 9.278412 5.630682 6.818240 38 H 11.044609 9.160877 10.911479 7.021574 8.942624 39 H 9.440483 7.427970 9.520397 5.018691 8.083991 40 H 7.126378 6.498607 7.599705 2.751416 5.630537 41 H 3.369672 5.279331 4.275069 3.172779 4.523959 42 H 3.390752 7.975453 4.879343 6.933501 6.066877 43 H 2.136528 7.992430 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645037 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511967 48 H 3.061889 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322881 5.424657 42 H 11.096203 12.249354 13.921520 11.566315 9.484673 43 H 9.735219 11.177714 13.144229 11.542892 9.235251 44 H 6.029997 7.106925 9.060900 8.305996 6.113329 45 H 4.832899 5.529023 7.345026 6.678305 4.606742 46 H 5.806809 6.876036 8.452960 6.377223 4.041445 47 H 5.372149 6.964942 8.865016 7.546040 5.158696 48 H 6.702960 8.111826 9.923884 8.087068 5.702581 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494477 6.390178 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525069240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000017 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2315 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2076 1018. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000027 0.000000796 0.000000413 2 9 0.000000348 0.000001138 0.000000684 3 9 -0.000000498 0.000000263 -0.000000164 4 8 -0.000000168 -0.000000071 -0.000000104 5 7 0.000000932 -0.000000282 0.000000478 6 7 0.000000541 -0.000000463 -0.000000034 7 7 0.000001351 -0.000000434 0.000000277 8 7 -0.000000188 0.000000077 -0.000000024 9 7 -0.000000420 -0.000002089 -0.000001209 10 6 0.000001022 -0.000000959 0.000000262 11 6 0.000000667 -0.000000348 0.000000518 12 6 0.000000664 0.000000330 0.000000360 13 6 -0.000000008 0.000000334 0.000000185 14 6 -0.000000199 0.000000668 0.000000158 15 6 -0.000000734 0.000000868 0.000000011 16 6 -0.000000123 0.000000443 0.000000232 17 6 -0.000000007 0.000000335 0.000000152 18 6 -0.000000082 0.000000018 -0.000000209 19 6 -0.000000272 -0.000001787 -0.000000922 20 6 -0.000000188 -0.000000456 -0.000000369 21 6 -0.000000020 -0.000000631 -0.000000288 22 6 -0.000000135 -0.000001026 -0.000000483 23 6 -0.000000290 -0.000001313 -0.000000806 24 6 -0.000000453 -0.000001145 -0.000000823 25 6 -0.000000440 -0.000000704 -0.000000575 26 6 -0.000000035 0.000000510 0.000000199 27 6 -0.000000279 0.000000301 0.000000043 28 6 -0.000000335 0.000000514 0.000000034 29 6 -0.000000147 0.000000875 0.000000318 30 6 0.000000032 0.000001097 0.000000592 31 6 0.000000095 0.000000915 0.000000462 32 1 0.000001146 -0.000001194 0.000000043 33 1 0.000000982 0.000000217 0.000000571 34 1 -0.000000175 -0.000000146 -0.000000183 35 1 -0.000000042 0.000000993 0.000000434 36 1 0.000000017 0.000000361 0.000000182 37 1 0.000000170 -0.000000445 -0.000000087 38 1 0.000000061 -0.000001177 -0.000000486 39 1 -0.000000621 -0.000001362 -0.000000980 40 1 -0.000000521 -0.000000617 -0.000000555 41 1 -0.000000385 0.000000001 -0.000000196 42 1 -0.000000211 0.000001016 0.000000350 43 1 0.000000182 0.000001410 0.000000742 44 1 0.000000689 0.000000465 0.000000636 45 1 0.000000574 0.000000066 0.000000287 46 1 -0.000000855 0.000000548 -0.000000208 47 1 -0.000000856 0.000001079 0.000000032 48 1 -0.000000758 0.000001008 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000045 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -4.09D-12 DEPred=-1.05D-11 R= 3.89D-01 Trust test= 3.89D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.89211254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.636192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965502 7.979808 6.699716 2 9 0 -1.992311 10.817553 2.789944 3 9 0 2.392316 9.343740 -0.040621 4 8 0 1.083735 8.428029 4.481592 5 7 0 1.110686 11.215298 5.090259 6 7 0 2.126700 10.941877 5.936933 7 7 0 2.679319 12.653590 4.564460 8 7 0 -0.489483 7.380067 6.492420 9 7 0 3.766434 4.199201 11.971756 10 6 0 3.039819 11.829176 5.581830 11 6 0 1.457631 12.233490 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053060 9.196332 4.183065 14 6 0 -1.352620 8.344862 4.380031 15 6 0 -1.370235 7.119808 3.456188 16 6 0 -1.475519 7.895927 5.810566 17 6 0 -2.183676 7.277712 8.054572 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981153 4.681242 11.261767 20 6 0 0.123519 6.433294 8.681887 21 6 0 -0.110676 6.362347 10.063642 22 6 0 0.819953 5.786391 10.912733 23 6 0 2.016245 5.273116 10.389651 24 6 0 2.265809 5.345181 9.011986 25 6 0 1.325343 5.920548 8.171777 26 6 0 0.072411 9.645730 2.731194 27 6 0 1.188933 9.284079 1.975295 28 6 0 1.303895 9.708453 0.660222 29 6 0 0.340390 10.492294 0.044439 30 6 0 -0.778142 10.860163 0.785751 31 6 0 -0.891004 10.436042 2.100111 32 1 0 3.998013 11.886340 6.081057 33 1 0 0.798245 12.634415 3.524716 34 1 0 0.897257 7.979437 5.330463 35 1 0 -2.210779 8.980029 4.144367 36 1 0 -2.733870 7.070132 8.961167 37 1 0 -1.020768 6.775617 10.485737 38 1 0 0.630729 5.739004 11.979685 39 1 0 3.190700 4.948143 8.607406 40 1 0 1.513795 5.969410 7.105208 41 1 0 1.961267 8.671023 2.422523 42 1 0 0.463669 10.805036 -0.986295 43 1 0 -1.564410 11.471550 0.356839 44 1 0 -0.941919 11.087665 4.836913 45 1 0 -0.251067 10.115332 6.147006 46 1 0 -0.490840 6.496994 3.635824 47 1 0 -2.265885 6.520291 3.637775 48 1 0 -1.371862 7.427845 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928105 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447390 3.883071 5.609923 2.853080 0.000000 6 N 5.940220 5.185099 6.193201 3.086295 1.350518 7 N 7.633319 5.323915 5.678402 4.517534 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385840 9 N 9.349136 12.699267 13.139699 9.010128 10.180059 10 C 7.220193 5.842974 6.181311 4.074872 2.083277 11 C 6.595782 4.016535 5.282749 3.829001 1.345632 12 C 4.088693 3.015227 5.833949 2.422634 1.446395 13 C 4.036803 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715502 3.808435 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346920 9.525772 4.976484 5.928284 18 C 2.543190 6.359247 8.774848 4.071426 5.348608 19 C 8.188745 11.582808 12.240490 7.975549 9.180416 20 C 3.982807 7.642870 9.471024 4.747996 6.061506 21 C 4.699170 8.734763 10.828194 6.070662 7.055309 22 C 6.073734 9.959975 11.623382 6.957543 7.966100 23 C 6.764584 10.225696 11.202767 6.762264 8.013309 24 C 6.297179 9.316236 9.897180 5.605865 7.153498 25 C 4.981853 7.996975 8.961035 4.468031 6.129943 26 C 5.268148 2.374805 3.627136 2.359971 3.017738 27 C 6.424999 3.624294 2.348533 2.650549 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844376 3.617332 2.353043 4.949958 5.155230 30 C 6.932242 2.343675 3.610296 4.800115 4.714084 31 C 5.611862 1.354363 4.068912 3.688246 3.681710 32 H 8.008388 6.917927 6.820412 4.797001 3.125481 33 H 6.775823 3.409997 5.106978 4.323285 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251776 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040247 6.851784 37 H 4.423349 8.746792 11.359957 6.573368 7.305139 38 H 6.769944 10.822354 12.672217 7.978564 8.813873 39 H 7.122435 9.754816 9.733810 5.794070 7.481578 40 H 4.926481 7.376908 7.951149 3.621204 5.633991 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877832 4.504662 2.597954 5.994367 6.124660 43 H 7.374783 2.555546 4.510125 5.769686 5.443075 44 H 4.150144 2.316542 6.160254 3.362021 2.072115 45 H 3.497729 3.846415 6.772707 2.720715 2.044752 46 H 4.208340 4.651576 5.471087 2.631256 5.190632 47 H 3.463400 4.388635 6.572769 3.946068 5.962720 48 H 4.611383 3.467147 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454152 6.447355 0.000000 9 N 9.196276 11.292765 7.632421 0.000000 10 C 1.321811 1.358183 5.751497 9.978759 0.000000 11 C 2.203508 1.322465 5.677490 11.358525 2.087324 12 C 2.435165 3.603378 3.376508 10.048968 3.474086 13 C 3.297625 4.423120 2.970253 10.011171 4.295848 14 C 4.612384 5.903870 2.477503 10.051144 5.733958 15 C 5.743767 6.946215 3.172092 10.364855 6.793017 16 C 4.719084 6.438230 1.305107 8.894050 5.992582 17 C 6.040682 8.045475 2.306748 7.760501 7.356301 18 C 5.254924 7.380235 1.378678 6.862404 6.562650 19 C 8.263141 10.416495 6.486574 1.163234 9.130064 20 C 5.645780 7.885265 2.462908 5.393073 6.872459 21 C 6.558023 8.809359 3.732676 4.832399 7.739410 22 C 7.283214 9.535001 4.877867 3.510335 8.358324 23 C 7.209282 9.425705 5.089825 2.592202 8.194191 24 C 6.387355 8.565298 4.252130 3.510752 7.376127 25 C 5.554318 7.757567 2.871241 4.833405 6.675263 26 C 4.022046 4.382243 4.426712 11.344535 4.658226 27 C 4.395711 4.503180 5.181386 11.507768 4.786480 28 C 5.481060 5.080226 6.530860 12.820560 5.633217 29 C 6.173696 5.529230 7.207712 13.914083 6.303720 30 C 5.914344 5.426699 6.690327 13.789427 6.206303 31 C 4.907505 4.872139 5.365872 12.571367 5.432731 32 H 2.101094 2.151207 6.372859 9.687418 1.081956 33 H 3.232378 2.149389 6.170387 12.301035 3.147187 34 H 3.264259 5.060654 1.905895 8.162667 4.412964 35 H 5.086832 6.130627 3.322061 10.947667 6.144324 36 H 6.910973 8.933569 3.350827 7.717502 8.209988 37 H 6.925020 9.127033 4.073599 5.635910 8.128661 38 H 8.113117 10.343780 5.835927 3.493380 9.155679 39 H 6.647433 8.716699 4.891949 3.494457 7.518343 40 H 5.144506 7.245143 2.525586 5.647239 6.243899 41 H 4.187507 4.578682 4.923089 10.697834 4.595478 42 H 7.121480 6.255968 8.280706 14.914972 7.129214 43 H 6.711356 6.091841 7.452588 14.704124 6.973332 44 H 3.263084 3.954708 4.085545 10.978410 4.118128 45 H 2.526080 4.187406 2.767278 9.223266 3.753214 46 H 5.648327 6.986841 2.989977 9.638049 6.684658 47 H 6.643143 7.932915 3.470421 10.546638 7.753329 48 H 6.086304 6.954972 4.179110 11.326755 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214763 4.789605 4.817592 3.915573 4.672447 18 C 6.681892 4.387865 4.269909 3.670713 4.346585 19 C 10.396047 8.971870 8.927514 8.919753 9.263275 20 C 7.401559 5.369090 5.282514 4.933462 5.478188 21 C 8.388077 6.412012 6.528091 6.146236 6.768950 22 C 9.270451 7.492075 7.594621 7.344524 7.885112 23 C 9.277120 7.683343 7.628588 7.543236 7.934194 24 C 8.395047 6.839662 6.597499 6.598948 6.872919 25 C 7.416388 5.641221 5.342338 5.236995 5.562476 26 C 3.319586 2.518513 1.525002 2.538038 2.997854 27 C 3.753810 3.588187 2.534659 3.622758 3.664213 28 C 4.417593 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090299 4.354601 5.125925 5.093126 30 C 4.371147 4.400294 3.851730 4.424434 4.633796 31 C 3.675131 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638134 7.643812 33 H 1.081053 2.858480 3.602577 4.874222 5.926035 34 H 4.417094 2.666544 1.923657 2.469575 3.064864 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131766 5.747495 5.876881 4.951727 5.671576 37 H 8.626699 6.565172 6.820557 6.312868 7.046642 38 H 10.105437 8.352821 8.556166 8.275199 8.863436 39 H 8.648170 7.296780 6.938579 7.074613 7.214798 40 H 6.871215 5.155247 4.626767 4.613642 4.791283 41 H 4.049895 3.829037 2.726348 3.862650 3.817543 42 H 5.548068 6.138614 5.438495 6.176473 6.056382 43 H 5.011830 5.081147 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810762 4.223002 45 H 3.299290 1.091271 2.177346 2.733163 4.179260 46 H 6.092715 4.227578 2.788825 2.170513 1.092475 47 H 6.849814 4.710395 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865285 6.247863 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553128 12.906216 9.546101 30 C 5.875525 8.224673 7.967878 12.730212 9.097205 31 C 4.534458 6.863064 6.616156 11.491182 7.769879 32 H 6.779093 7.959114 7.076868 8.932368 7.177168 33 H 5.731350 7.622710 7.225770 11.308404 8.093551 34 H 2.422300 4.171971 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741353 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634032 2.675963 3.408639 40 H 3.784648 4.035374 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521972 8.787882 8.672033 13.626734 9.876212 44 H 3.379336 5.139166 5.008485 9.884912 6.130428 45 H 2.556997 3.927578 3.540479 8.132488 4.485905 46 H 2.766967 4.795889 4.187358 8.573605 5.083724 47 H 2.690367 4.482025 4.395353 9.436036 5.582105 48 H 3.436368 5.706800 5.403095 10.241348 6.526056 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036101 9.076943 9.030515 7.921747 6.711688 27 C 8.697520 9.604570 9.358080 8.135700 7.051832 28 C 10.080761 10.987755 10.716411 9.471822 8.412618 29 C 10.846398 11.853072 11.707764 10.517458 9.376813 30 C 10.332237 11.439092 11.456815 10.361063 9.131146 31 C 8.978960 10.109843 10.189424 9.146385 7.884605 32 H 7.953415 8.405626 8.137944 7.374120 6.863305 33 H 9.106180 10.073663 10.139013 9.241039 8.182238 34 H 5.102342 5.998096 5.845656 4.729255 3.534876 35 H 6.804447 8.074369 8.403125 7.546236 6.171273 36 H 2.932159 4.252793 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246795 9.039212 8.661635 7.387489 6.404954 42 H 11.923442 12.919001 12.744598 11.533575 10.414940 43 H 11.065230 12.224284 12.324731 11.274509 10.011870 44 H 7.094947 8.253682 8.566948 7.790820 6.554455 45 H 5.426292 6.526788 6.825525 6.107137 4.917416 46 H 6.440458 7.428091 7.307361 6.150521 4.919926 47 H 6.779501 7.936373 8.091966 7.127362 5.814962 48 H 7.831839 8.934887 8.934875 7.822107 6.539895 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626034 5.614265 6.433267 7.194604 7.204510 33 H 3.176278 3.711885 4.125804 4.112255 3.624210 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340595 9.143456 10.514102 11.166341 10.527684 38 H 10.055288 10.628592 12.014156 12.850221 12.390132 39 H 8.143765 8.172656 9.454011 10.591803 10.577428 40 H 5.892785 6.116255 7.454016 8.466866 8.313121 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324176 3.653332 4.731675 5.436121 5.219455 47 H 4.007230 4.726323 5.636801 5.956638 5.402029 48 H 2.666369 3.192231 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044004 4.993931 0.000000 35 H 2.835623 7.123658 4.774173 3.473888 0.000000 36 H 7.861272 8.764083 8.543540 5.214780 5.207965 37 H 9.150643 8.408856 9.278477 5.630707 6.818250 38 H 11.044629 9.160904 10.911520 7.021591 8.942630 39 H 9.440457 7.427838 9.520312 5.018663 8.083984 40 H 7.126349 6.498483 7.599619 2.751372 5.630529 41 H 3.369672 5.279343 4.275035 3.172778 4.523959 42 H 3.390752 7.975479 4.879323 6.933501 6.066879 43 H 2.136528 7.992451 4.119446 6.556798 4.579393 44 H 2.813768 5.156423 2.672539 3.645167 2.555730 45 H 4.109712 4.603857 3.784605 2.558797 3.023235 46 H 4.246721 7.427921 6.272321 2.645043 3.063049 47 H 4.425812 8.602356 6.839896 3.872953 2.511969 48 H 3.061886 7.887111 5.750237 3.741000 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312092 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303055 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959176 2.472164 0.000000 41 H 8.207377 8.803438 10.084960 7.322849 5.424618 42 H 11.096205 12.249380 13.921539 11.566287 9.484644 43 H 9.735224 11.177742 13.144249 11.542866 9.235225 44 H 6.030019 7.106981 9.060937 8.305954 6.113282 45 H 4.832914 5.529080 7.345064 6.678261 4.606686 46 H 5.806802 6.876029 8.452957 6.377249 4.041476 47 H 5.372136 6.964919 8.865002 7.546072 5.158735 48 H 6.702953 8.111822 9.923883 8.087085 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771736 0.000000 46 H 3.494471 6.390172 6.053966 4.766586 4.410884 47 H 4.896049 6.869609 5.980934 4.904256 4.824941 48 H 3.557451 5.127817 4.538181 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528654630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000021 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3170 1679. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000008 0.000000808 0.000000313 2 9 0.000000284 0.000001146 0.000000720 3 9 -0.000000546 0.000000293 -0.000000144 4 8 -0.000000172 -0.000000062 -0.000000142 5 7 0.000000663 -0.000000068 0.000000217 6 7 0.000001008 -0.000000760 0.000000251 7 7 0.000000921 -0.000000636 0.000000392 8 7 -0.000000298 0.000000096 -0.000000093 9 7 -0.000000413 -0.000002089 -0.000001199 10 6 0.000001012 -0.000000766 0.000000120 11 6 0.000001191 0.000000007 0.000000396 12 6 0.000000398 0.000000068 0.000000410 13 6 0.000000058 0.000000325 0.000000122 14 6 -0.000000220 0.000000729 0.000000245 15 6 -0.000000660 0.000000807 0.000000006 16 6 -0.000000039 0.000000508 0.000000064 17 6 -0.000000004 0.000000320 0.000000183 18 6 -0.000000141 -0.000000037 0.000000004 19 6 -0.000000283 -0.000001807 -0.000000939 20 6 -0.000000179 -0.000000482 -0.000000215 21 6 0.000000006 -0.000000598 -0.000000348 22 6 -0.000000062 -0.000001022 -0.000000527 23 6 -0.000000380 -0.000001265 -0.000000791 24 6 -0.000000470 -0.000001176 -0.000000843 25 6 -0.000000415 -0.000000770 -0.000000535 26 6 -0.000000056 0.000000543 0.000000253 27 6 -0.000000247 0.000000329 -0.000000030 28 6 -0.000000275 0.000000452 0.000000100 29 6 -0.000000184 0.000000902 0.000000318 30 6 0.000000074 0.000001108 0.000000469 31 6 0.000000147 0.000000905 0.000000524 32 1 0.000001067 -0.000001213 0.000000025 33 1 0.000000971 0.000000135 0.000000639 34 1 -0.000000186 -0.000000155 -0.000000150 35 1 -0.000000059 0.000000974 0.000000426 36 1 0.000000089 0.000000350 0.000000202 37 1 0.000000185 -0.000000378 -0.000000101 38 1 0.000000093 -0.000001143 -0.000000490 39 1 -0.000000645 -0.000001405 -0.000000973 40 1 -0.000000562 -0.000000635 -0.000000606 41 1 -0.000000369 0.000000008 -0.000000219 42 1 -0.000000210 0.000001011 0.000000359 43 1 0.000000173 0.000001406 0.000000754 44 1 0.000000685 0.000000508 0.000000546 45 1 0.000000576 0.000000061 0.000000397 46 1 -0.000000888 0.000000549 -0.000000226 47 1 -0.000000871 0.000001091 0.000000045 48 1 -0.000000759 0.000001027 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000044 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -4.59D-11 DEPred=-1.64D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.23302278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 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0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.847435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653628 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039804 11.829203 5.581818 11 6 0 1.457598 12.233515 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362395 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016239 5.273100 10.389650 24 6 0 2.265779 5.345116 9.011978 25 6 0 1.325317 5.920490 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436038 2.100112 32 1 0 3.998002 11.886373 6.081035 33 1 0 0.798198 12.634442 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020721 6.775711 10.485748 38 1 0 0.630769 5.739085 11.979697 39 1 0 3.190649 4.948034 8.607393 40 1 0 1.513750 5.969315 7.105195 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496988 3.635827 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678410 4.517554 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010133 10.180084 10 C 7.220186 5.842963 6.181295 4.074880 2.083277 11 C 6.595762 4.016523 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240495 7.975553 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957531 7.966082 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316251 9.897200 5.605886 7.153551 25 C 4.981850 7.996990 8.961055 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820387 4.797006 3.125481 33 H 6.775796 3.409984 5.107016 4.323310 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746760 11.359932 6.573338 7.305078 38 H 6.769947 10.822332 12.672199 7.978543 8.813835 39 H 7.122432 9.754842 9.733843 5.794105 7.481660 40 H 4.926475 7.376936 7.951185 3.621252 5.634081 41 H 6.560886 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196310 11.292813 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978808 0.000000 11 C 2.203509 1.322465 5.677502 11.358559 2.087323 12 C 2.435166 3.603378 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477503 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263173 10.416538 6.486573 1.163234 9.130110 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809334 3.732672 4.832399 7.739390 22 C 7.283203 9.534988 4.877864 3.510335 8.358316 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387424 8.565379 4.252133 3.510752 7.376212 25 C 5.554386 7.757643 2.871245 4.833405 6.675343 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395692 4.503188 5.181388 11.507773 4.786469 28 C 5.481039 5.080230 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914088 6.303701 30 C 5.914328 5.426688 6.690327 13.789432 6.206285 31 C 4.907492 4.872131 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372881 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301064 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910974 8.933557 3.350827 7.717498 8.209986 37 H 6.924965 9.126967 4.073590 5.635911 8.128602 38 H 8.113085 10.343742 5.835922 3.493380 9.155645 39 H 6.647532 8.716820 4.891954 3.494457 7.518466 40 H 5.144613 7.245261 2.525594 5.647240 6.244021 41 H 4.187489 4.578698 4.923092 10.697840 4.595472 42 H 7.121459 6.255962 8.280707 14.914977 7.129193 43 H 6.711340 6.091825 7.452587 14.704128 6.973313 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526087 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986856 2.989971 9.638037 6.684664 47 H 6.643143 7.932922 3.470416 10.546627 7.753332 48 H 6.086296 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388048 6.411982 6.528074 6.146231 6.768953 22 C 9.270433 7.492053 7.594608 7.344519 7.885112 23 C 9.277144 7.683347 7.628590 7.543234 7.934186 24 C 8.395111 6.839693 6.597517 6.598951 6.872904 25 C 7.416450 5.641253 5.342358 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926047 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105397 8.352785 8.556145 8.275192 8.863440 39 H 8.648268 7.296830 6.938610 7.074619 7.214778 40 H 6.871315 5.155307 4.626807 4.613649 4.791259 41 H 4.049917 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959120 7.076886 8.932424 7.177197 33 H 5.731346 7.622689 7.225766 11.308430 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582103 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707767 10.517476 9.376831 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953400 8.405623 8.137992 7.374217 6.863394 33 H 9.106147 10.073642 10.139032 9.241097 8.182292 34 H 5.102327 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404975 42 H 11.923428 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324732 11.274524 10.011886 44 H 7.094914 8.253657 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440460 7.428090 7.307351 6.150501 4.919907 47 H 6.779513 7.936380 8.091958 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614248 6.433244 7.194580 7.204489 33 H 3.176298 3.711917 4.125837 4.112278 3.624219 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766437 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340565 9.143429 10.514075 11.166312 10.527654 38 H 10.055268 10.628573 12.014137 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577457 40 H 5.892821 6.116293 7.454051 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993952 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764087 8.543514 5.214778 5.207965 37 H 9.150612 8.408801 9.278407 5.630681 6.818239 38 H 11.044608 9.160874 10.911476 7.021573 8.942623 39 H 9.440485 7.427977 9.520402 5.018693 8.083992 40 H 7.126380 6.498614 7.599710 2.751419 5.630538 41 H 3.369672 5.279330 4.275071 3.172779 4.523959 42 H 3.390752 7.975452 4.879345 6.933502 6.066877 43 H 2.136528 7.992428 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887105 5.750251 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803413 10.084942 7.322884 5.424660 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542894 9.235253 44 H 6.029997 7.106922 9.060898 8.305998 6.113332 45 H 4.832899 5.529019 7.345024 6.678308 4.606745 46 H 5.806809 6.876037 8.452961 6.377222 4.041444 47 H 5.372149 6.964944 8.865017 7.546038 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524665195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000023 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2414 72. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000065 0.000000771 0.000000447 2 9 0.000000347 0.000001136 0.000000687 3 9 -0.000000503 0.000000264 -0.000000156 4 8 -0.000000132 -0.000000078 -0.000000109 5 7 0.000000752 -0.000000339 0.000000428 6 7 0.000000669 -0.000000518 0.000000123 7 7 0.000001322 -0.000000613 0.000000429 8 7 -0.000000078 0.000000077 -0.000000113 9 7 -0.000000390 -0.000002107 -0.000001183 10 6 0.000001039 -0.000000757 0.000000060 11 6 0.000000847 -0.000000180 0.000000471 12 6 0.000000614 0.000000284 0.000000334 13 6 -0.000000031 0.000000292 0.000000210 14 6 -0.000000190 0.000000653 0.000000186 15 6 -0.000000753 0.000000883 0.000000017 16 6 -0.000000263 0.000000484 0.000000203 17 6 -0.000000070 0.000000365 0.000000111 18 6 -0.000000156 0.000000001 -0.000000092 19 6 -0.000000412 -0.000001697 -0.000001048 20 6 -0.000000162 -0.000000457 -0.000000384 21 6 -0.000000035 -0.000000632 -0.000000240 22 6 -0.000000074 -0.000001053 -0.000000500 23 6 -0.000000213 -0.000001363 -0.000000746 24 6 -0.000000445 -0.000001162 -0.000000733 25 6 -0.000000408 -0.000000710 -0.000000598 26 6 -0.000000035 0.000000518 0.000000197 27 6 -0.000000243 0.000000288 0.000000017 28 6 -0.000000354 0.000000538 0.000000009 29 6 -0.000000137 0.000000862 0.000000335 30 6 0.000000048 0.000001089 0.000000591 31 6 0.000000058 0.000000947 0.000000431 32 1 0.000001098 -0.000001226 0.000000041 33 1 0.000000946 0.000000213 0.000000565 34 1 -0.000000186 -0.000000145 -0.000000177 35 1 -0.000000029 0.000000995 0.000000436 36 1 0.000000023 0.000000366 0.000000169 37 1 0.000000175 -0.000000437 -0.000000091 38 1 0.000000055 -0.000001159 -0.000000499 39 1 -0.000000642 -0.000001364 -0.000000992 40 1 -0.000000526 -0.000000626 -0.000000567 41 1 -0.000000387 -0.000000002 -0.000000184 42 1 -0.000000212 0.000001016 0.000000355 43 1 0.000000183 0.000001408 0.000000744 44 1 0.000000688 0.000000478 0.000000641 45 1 0.000000583 0.000000065 0.000000307 46 1 -0.000000844 0.000000543 -0.000000206 47 1 -0.000000847 0.000001082 0.000000028 48 1 -0.000000756 0.000001005 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000033 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= 5.18D-11 DEPred=-1.85D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.06762293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-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 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.674520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979810 6.699716 2 9 0 -1.992312 10.817550 2.789943 3 9 0 2.392321 9.343746 -0.040618 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110682 11.215299 5.090259 6 7 0 2.126699 10.941879 5.936930 7 7 0 2.679309 12.653600 4.564463 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766432 4.199195 11.971755 10 6 0 3.039814 11.829182 5.581829 11 6 0 1.457622 12.233496 4.281784 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352618 8.344860 4.380030 15 6 0 -1.370231 7.119805 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183674 7.277715 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110667 6.362363 10.063644 22 6 0 0.819960 5.786406 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265800 5.345160 9.011983 25 6 0 1.325334 5.920529 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303898 9.708457 0.660224 29 6 0 0.340393 10.492296 0.044440 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998009 11.886348 6.081053 33 1 0 0.798232 12.634422 3.524723 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980025 4.144365 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020753 6.775649 10.485741 38 1 0 0.630743 5.739032 11.979689 39 1 0 3.190684 4.948108 8.607401 40 1 0 1.513780 5.969379 7.105203 41 1 0 1.961271 8.671027 2.422525 42 1 0 0.463673 10.805039 -0.986293 43 1 0 -1.564408 11.471549 0.356839 44 1 0 -0.941922 11.087661 4.836914 45 1 0 -0.251068 10.115330 6.147007 46 1 0 -0.490835 6.496992 3.635824 47 1 0 -2.265880 6.520287 3.637772 48 1 0 -1.371857 7.427842 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447385 3.883070 5.609921 2.853082 0.000000 6 N 5.940218 5.185097 6.193194 3.086295 1.350518 7 N 7.633314 5.323912 5.678403 4.517539 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010129 10.180064 10 C 7.220190 5.842972 6.181306 4.074874 2.083277 11 C 6.595775 4.016533 5.282752 3.829007 1.345632 12 C 4.088688 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715505 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928280 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180421 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734757 10.828190 6.070656 7.055298 22 C 6.073735 9.959971 11.623378 6.957538 7.966092 23 C 6.764584 10.225695 11.202767 6.762264 8.013312 24 C 6.297178 9.316240 9.897185 5.605871 7.153513 25 C 4.981852 7.996980 8.961041 4.468038 6.129959 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008386 6.917924 6.820404 4.797002 3.125481 33 H 6.775816 3.409994 5.106987 4.323292 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605625 6.040246 6.851779 37 H 4.423350 8.746782 11.359948 6.573358 7.305117 38 H 6.769945 10.822346 12.672209 7.978556 8.813858 39 H 7.122434 9.754824 9.733820 5.794081 7.481602 40 H 4.926479 7.376917 7.951160 3.621219 5.634019 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316543 6.160255 3.362021 2.072115 45 H 3.497724 3.846417 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463405 4.388635 6.572771 3.946067 5.962720 48 H 4.611386 3.467147 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447359 0.000000 9 N 9.196283 11.292775 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978769 0.000000 11 C 2.203508 1.322465 5.677493 11.358532 2.087324 12 C 2.435165 3.603378 3.376508 10.048969 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743767 6.946217 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894050 5.992583 17 C 6.040681 8.045471 2.306748 7.760500 7.356300 18 C 5.254925 7.380236 1.378678 6.862404 6.562652 19 C 8.263147 10.416504 6.486574 1.163234 9.130074 20 C 5.645783 7.885268 2.462908 5.393073 6.872464 21 C 6.558013 8.809348 3.732675 4.832399 7.739400 22 C 7.283207 9.534993 4.877866 3.510335 8.358317 23 C 7.209288 9.425713 5.089825 2.592202 8.194199 24 C 6.387375 8.565320 4.252131 3.510752 7.376151 25 C 5.554337 7.757589 2.871243 4.833405 6.675286 26 C 4.022043 4.382243 4.426712 11.344535 4.658224 27 C 4.395705 4.503181 5.181386 11.507768 4.786477 28 C 5.481054 5.080227 6.530860 12.820560 5.633212 29 C 6.173690 5.529228 7.207712 13.914083 6.303714 30 C 5.914340 5.426696 6.690327 13.789428 6.206298 31 C 4.907502 4.872138 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372864 9.687431 1.081956 33 H 3.232378 2.149390 6.170389 12.301041 3.147187 34 H 3.264261 5.060659 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209985 37 H 6.924999 9.127009 4.073596 5.635910 8.128638 38 H 8.113103 10.343764 5.835925 3.493380 9.155663 39 H 6.647463 8.716734 4.891951 3.494457 7.518379 40 H 5.144539 7.245179 2.525589 5.647239 6.243937 41 H 4.187502 4.578686 4.923090 10.697834 4.595476 42 H 7.121475 6.255966 8.280706 14.914972 7.129208 43 H 6.711352 6.091837 7.452587 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223266 3.753215 46 H 5.648326 6.986845 2.989975 9.638046 6.684660 47 H 6.643143 7.932917 3.470420 10.546635 7.753330 48 H 6.086302 6.954974 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672449 18 C 6.681891 4.387863 4.269908 3.670713 4.346586 19 C 10.396053 8.971871 8.927514 8.919752 9.263272 20 C 7.401561 5.369089 5.282514 4.933461 5.478187 21 C 8.388065 6.412001 6.528085 6.146234 6.768952 22 C 9.270442 7.492067 7.594616 7.344522 7.885112 23 C 9.277125 7.683343 7.628588 7.543235 7.934192 24 C 8.395065 6.839672 6.597504 6.598949 6.872915 25 C 7.416406 5.641231 5.342344 5.236996 5.562472 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655050 29 C 4.715407 5.090298 4.354601 5.125926 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417100 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131760 5.747490 5.876879 4.951727 5.671578 37 H 8.626675 6.565153 6.820546 6.312865 7.046645 38 H 10.105421 8.352808 8.556158 8.275196 8.863438 39 H 8.648199 7.296795 6.938588 7.074615 7.214792 40 H 6.871246 5.155266 4.626780 4.613644 4.791276 41 H 4.049900 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762625 27 C 4.871916 7.235856 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534457 6.863063 6.616155 11.491182 7.769879 32 H 6.779096 7.959113 7.076871 8.932380 7.177174 33 H 5.731349 7.622704 7.225768 11.308409 8.093552 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741356 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672033 13.626734 9.876211 44 H 3.379334 5.139160 5.008481 9.884912 6.130426 45 H 2.556996 3.927573 3.540476 8.132488 4.485903 46 H 2.766967 4.795891 4.187358 8.573602 5.083723 47 H 2.690368 4.482029 4.395354 9.436033 5.582105 48 H 3.436368 5.706802 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030515 7.921752 6.711694 27 C 8.697515 9.604565 9.358080 8.135705 7.051838 28 C 10.080756 10.987750 10.716411 9.471827 8.412624 29 C 10.846393 11.853068 11.707764 10.517463 9.376818 30 C 10.332232 11.439088 11.456815 10.361068 9.131151 31 C 8.978954 10.109838 10.189424 9.146389 7.884610 32 H 7.953406 8.405619 8.137954 7.374147 6.863330 33 H 9.106168 10.073654 10.139017 9.241056 8.182254 34 H 5.102336 5.998092 5.845656 4.729260 3.534882 35 H 6.804446 8.074367 8.403125 7.546237 6.171274 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661635 7.387495 6.404960 42 H 11.923436 12.918997 12.744598 11.533580 10.414945 43 H 11.065225 12.224279 12.324731 11.274513 10.011875 44 H 7.094936 8.253674 8.566948 7.790827 6.554463 45 H 5.426280 6.526779 6.825525 6.107145 4.917426 46 H 6.440459 7.428091 7.307359 6.150515 4.919921 47 H 6.779506 7.936376 8.091964 7.127355 5.814955 48 H 7.831840 8.934887 8.934873 7.822103 6.539891 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614260 6.433260 7.194598 7.204504 33 H 3.176284 3.711893 4.125812 4.112261 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340585 9.143447 10.514093 11.166331 10.527674 38 H 10.055281 10.628585 12.014149 12.850214 12.390124 39 H 8.143775 8.172666 9.454021 10.591812 10.577437 40 H 5.892796 6.116267 7.454027 8.466876 8.313131 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653334 4.731678 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044007 4.993936 0.000000 35 H 2.835623 7.123658 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543532 5.214779 5.207965 37 H 9.150633 8.408834 9.278453 5.630698 6.818246 38 H 11.044621 9.160889 10.911503 7.021584 8.942627 39 H 9.440465 7.427879 9.520339 5.018672 8.083986 40 H 7.126359 6.498523 7.599647 2.751387 5.630532 41 H 3.369672 5.279339 4.275044 3.172778 4.523959 42 H 3.390752 7.975472 4.879328 6.933501 6.066879 43 H 2.136528 7.992445 4.119446 6.556798 4.579393 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023236 46 H 4.246722 7.427922 6.272327 2.645041 3.063049 47 H 4.425812 8.602357 6.839898 3.872952 2.511968 48 H 3.061887 7.887109 5.750240 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312100 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803429 10.084953 7.322859 5.424631 42 H 11.096205 12.249370 13.921531 11.566296 9.484653 43 H 9.735223 11.177732 13.144242 11.542875 9.235234 44 H 6.030012 7.106962 9.060924 8.305968 6.113298 45 H 4.832909 5.529059 7.345049 6.678276 4.606705 46 H 5.806805 6.876032 8.452959 6.377241 4.041466 47 H 5.372141 6.964928 8.865008 7.546062 5.158722 48 H 6.702956 8.111824 9.923884 8.087080 5.702594 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390174 6.053967 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904255 4.824942 48 H 3.557452 5.127819 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528109297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000014 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2423 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2440 612. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 0.000000815 0.000000318 2 9 0.000000308 0.000001138 0.000000708 3 9 -0.000000531 0.000000284 -0.000000152 4 8 -0.000000195 -0.000000057 -0.000000122 5 7 0.000000790 0.000000004 0.000000230 6 7 0.000000913 -0.000000742 0.000000215 7 7 0.000000910 -0.000000549 0.000000274 8 7 -0.000000259 0.000000064 -0.000000016 9 7 -0.000000382 -0.000002114 -0.000001169 10 6 0.000000999 -0.000000888 0.000000222 11 6 0.000001042 -0.000000090 0.000000397 12 6 0.000000465 0.000000114 0.000000396 13 6 0.000000072 0.000000336 0.000000136 14 6 -0.000000207 0.000000696 0.000000220 15 6 -0.000000679 0.000000818 -0.000000000 16 6 -0.000000113 0.000000524 0.000000104 17 6 0.000000051 0.000000326 0.000000147 18 6 -0.000000110 -0.000000043 -0.000000028 19 6 -0.000000349 -0.000001756 -0.000001001 20 6 -0.000000200 -0.000000456 -0.000000283 21 6 0.000000019 -0.000000608 -0.000000326 22 6 -0.000000050 -0.000001026 -0.000000526 23 6 -0.000000345 -0.000001285 -0.000000777 24 6 -0.000000482 -0.000001170 -0.000000817 25 6 -0.000000408 -0.000000771 -0.000000531 26 6 -0.000000042 0.000000532 0.000000229 27 6 -0.000000264 0.000000325 -0.000000004 28 6 -0.000000289 0.000000463 0.000000090 29 6 -0.000000175 0.000000894 0.000000310 30 6 0.000000055 0.000001109 0.000000505 31 6 0.000000135 0.000000908 0.000000519 32 1 0.000001121 -0.000001204 0.000000050 33 1 0.000001009 0.000000139 0.000000665 34 1 -0.000000185 -0.000000146 -0.000000167 35 1 -0.000000055 0.000000980 0.000000427 36 1 0.000000062 0.000000347 0.000000212 37 1 0.000000171 -0.000000390 -0.000000099 38 1 0.000000079 -0.000001147 -0.000000502 39 1 -0.000000650 -0.000001391 -0.000000979 40 1 -0.000000554 -0.000000632 -0.000000594 41 1 -0.000000381 0.000000011 -0.000000215 42 1 -0.000000211 0.000001014 0.000000353 43 1 0.000000174 0.000001409 0.000000749 44 1 0.000000691 0.000000493 0.000000572 45 1 0.000000573 0.000000066 0.000000372 46 1 -0.000000882 0.000000551 -0.000000222 47 1 -0.000000868 0.000001086 0.000000040 48 1 -0.000000759 0.000001019 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000031 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -2.27D-11 DEPred=-8.67D-12 R= 2.62D+00 Trust test= 2.62D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.87388468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.022365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979817 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090257 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653627 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039805 11.829203 5.581818 11 6 0 1.457598 12.233515 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681220 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819973 5.786431 10.912739 23 6 0 2.016239 5.273100 10.389650 24 6 0 2.265780 5.345117 9.011978 25 6 0 1.325318 5.920491 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081036 33 1 0 0.798199 12.634442 3.524738 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020722 6.775709 10.485747 38 1 0 0.630768 5.739082 11.979697 39 1 0 3.190650 4.948036 8.607393 40 1 0 1.513751 5.969317 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941929 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853087 0.000000 6 N 5.940216 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180084 10 C 7.220186 5.842963 6.181295 4.074880 2.083277 11 C 6.595762 4.016523 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107015 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746761 11.359933 6.573339 7.305080 38 H 6.769947 10.822333 12.672199 7.978544 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481659 40 H 4.926476 7.376936 7.951184 3.621251 5.634079 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150119 2.316543 6.160257 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572773 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196310 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358559 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416537 6.486573 1.163234 9.130110 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877864 3.510335 8.358316 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387423 8.565378 4.252132 3.510752 7.376210 25 C 5.554385 7.757641 2.871245 4.833405 6.675342 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395692 4.503187 5.181388 11.507773 4.786469 28 C 5.481039 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529224 7.207713 13.914087 6.303701 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301064 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209986 37 H 6.924967 9.126969 4.073590 5.635911 8.128604 38 H 8.113086 10.343743 5.835922 3.493380 9.155647 39 H 6.647531 8.716817 4.891954 3.494457 7.518464 40 H 5.144611 7.245259 2.525594 5.647240 6.244019 41 H 4.187489 4.578697 4.923092 10.697840 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129193 43 H 6.711341 6.091825 7.452587 14.704127 6.973313 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684664 47 H 6.643143 7.932921 3.470416 10.546626 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277144 7.683348 7.628590 7.543234 7.934186 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416449 5.641253 5.342358 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626634 6.565119 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648266 7.296829 6.938609 7.074618 7.214778 40 H 6.871313 5.155306 4.626806 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076886 8.932424 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439081 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884621 32 H 7.953401 8.405624 8.137992 7.374215 6.863393 33 H 9.106149 10.073643 10.139032 9.241096 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246783 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790844 6.554480 45 H 5.426259 6.526764 6.825527 6.107165 4.917447 46 H 6.440460 7.428089 7.307351 6.150501 4.919907 47 H 6.779513 7.936379 8.091957 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204489 33 H 3.176297 3.711917 4.125836 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143430 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454042 10.591833 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543514 5.214778 5.207965 37 H 9.150613 8.408803 9.278409 5.630682 6.818240 38 H 11.044608 9.160876 10.911477 7.021574 8.942624 39 H 9.440484 7.427975 9.520401 5.018692 8.083992 40 H 7.126380 6.498612 7.599709 2.751418 5.630537 41 H 3.369672 5.279330 4.275071 3.172779 4.523959 42 H 3.390752 7.975452 4.879344 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803413 10.084942 7.322883 5.424659 42 H 11.096203 12.249353 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144228 11.542893 9.235252 44 H 6.029997 7.106923 9.060899 8.305997 6.113331 45 H 4.832899 5.529021 7.345025 6.678307 4.606744 46 H 5.806809 6.876037 8.452960 6.377222 4.041444 47 H 5.372149 6.964943 8.865016 7.546038 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127821 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524891910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3170 1679. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2256 201. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000067 0.000000772 0.000000426 2 9 0.000000336 0.000001141 0.000000689 3 9 -0.000000510 0.000000268 -0.000000155 4 8 -0.000000138 -0.000000075 -0.000000117 5 7 0.000000704 -0.000000327 0.000000409 6 7 0.000000711 -0.000000520 0.000000107 7 7 0.000001308 -0.000000589 0.000000419 8 7 -0.000000120 0.000000086 -0.000000125 9 7 -0.000000401 -0.000002100 -0.000001191 10 6 0.000001035 -0.000000769 0.000000083 11 6 0.000000910 -0.000000188 0.000000495 12 6 0.000000592 0.000000250 0.000000347 13 6 -0.000000019 0.000000316 0.000000192 14 6 -0.000000201 0.000000666 0.000000197 15 6 -0.000000734 0.000000872 0.000000019 16 6 -0.000000234 0.000000481 0.000000173 17 6 -0.000000069 0.000000355 0.000000138 18 6 -0.000000155 -0.000000001 -0.000000079 19 6 -0.000000378 -0.000001723 -0.000001019 20 6 -0.000000165 -0.000000463 -0.000000356 21 6 -0.000000032 -0.000000626 -0.000000257 22 6 -0.000000079 -0.000001046 -0.000000505 23 6 -0.000000233 -0.000001351 -0.000000747 24 6 -0.000000451 -0.000001163 -0.000000756 25 6 -0.000000413 -0.000000716 -0.000000591 26 6 -0.000000032 0.000000516 0.000000206 27 6 -0.000000250 0.000000296 0.000000014 28 6 -0.000000341 0.000000522 0.000000023 29 6 -0.000000142 0.000000867 0.000000331 30 6 0.000000047 0.000001093 0.000000575 31 6 0.000000074 0.000000939 0.000000447 32 1 0.000001083 -0.000001219 0.000000027 33 1 0.000000943 0.000000208 0.000000563 34 1 -0.000000178 -0.000000153 -0.000000167 35 1 -0.000000033 0.000000989 0.000000436 36 1 0.000000035 0.000000365 0.000000172 37 1 0.000000177 -0.000000430 -0.000000094 38 1 0.000000059 -0.000001159 -0.000000494 39 1 -0.000000637 -0.000001368 -0.000000991 40 1 -0.000000530 -0.000000623 -0.000000573 41 1 -0.000000382 -0.000000002 -0.000000189 42 1 -0.000000212 0.000001016 0.000000356 43 1 0.000000182 0.000001409 0.000000744 44 1 0.000000688 0.000000484 0.000000628 45 1 0.000000580 0.000000063 0.000000318 46 1 -0.000000853 0.000000544 -0.000000210 47 1 -0.000000852 0.000001082 0.000000031 48 1 -0.000000757 0.000001009 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000027 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= -1.18D-11 DEPred=-8.02D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.30618299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 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2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.410372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979811 6.699716 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110681 11.215300 5.090259 6 7 0 2.126699 10.941880 5.936928 7 7 0 2.679305 12.653604 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766430 4.199192 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457618 12.233499 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119804 3.456186 16 6 0 -1.475517 7.895924 5.810564 17 6 0 -2.183674 7.277717 8.054573 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681235 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819963 5.786411 10.912735 23 6 0 2.016243 5.273110 10.389650 24 6 0 2.265796 5.345152 9.011982 25 6 0 1.325331 5.920522 8.171773 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081051 33 1 0 0.798227 12.634425 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733867 7.070139 8.961169 37 1 0 -1.020747 6.775660 10.485742 38 1 0 0.630749 5.739042 11.979690 39 1 0 3.190677 4.948095 8.607399 40 1 0 1.513775 5.969367 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356839 44 1 0 -0.941923 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427841 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447383 3.883069 5.609920 2.853083 0.000000 6 N 5.940217 5.185096 6.193192 3.086294 1.350519 7 N 7.633312 5.323910 5.678404 4.517541 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139699 9.010129 10.180067 10 C 7.220189 5.842970 6.181305 4.074875 2.083277 11 C 6.595773 4.016531 5.282754 3.829009 1.345632 12 C 4.088686 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928279 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188744 11.582808 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055295 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764583 10.225695 11.202767 6.762264 8.013314 24 C 6.297177 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961043 4.468041 6.129966 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008385 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106991 4.323294 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851778 37 H 4.423350 8.746778 11.359945 6.573354 7.305109 38 H 6.769946 10.822344 12.672207 7.978553 8.813853 39 H 7.122434 9.754827 9.733823 5.794085 7.481612 40 H 4.926479 7.376921 7.951164 3.621225 5.634030 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150134 2.316543 6.160255 3.362021 2.072115 45 H 3.497722 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631256 5.190633 47 H 3.463407 4.388635 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447361 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978775 0.000000 11 C 2.203508 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040681 8.045470 2.306748 7.760500 7.356300 18 C 5.254926 7.380237 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130079 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209291 9.425717 5.089825 2.592202 8.194203 24 C 6.387383 8.565330 4.252131 3.510752 7.376161 25 C 5.554346 7.757598 2.871243 4.833405 6.675295 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481052 5.080227 6.530860 12.820561 5.633210 29 C 6.173688 5.529228 7.207712 13.914083 6.303712 30 C 5.914338 5.426695 6.690327 13.789428 6.206296 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687438 1.081956 33 H 3.232378 2.149390 6.170390 12.301044 3.147187 34 H 3.264261 5.060662 1.905896 8.162667 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933562 3.350827 7.717501 8.209985 37 H 6.924991 9.127001 4.073595 5.635910 8.128631 38 H 8.113098 10.343758 5.835925 3.493380 9.155658 39 H 6.647475 8.716748 4.891951 3.494457 7.518394 40 H 5.144552 7.245194 2.525590 5.647239 6.243951 41 H 4.187500 4.578687 4.923090 10.697835 4.595476 42 H 7.121472 6.255965 8.280706 14.914973 7.129206 43 H 6.711350 6.091835 7.452587 14.704124 6.973325 44 H 3.263085 3.954706 4.085544 10.978411 4.118128 45 H 2.526083 4.187406 2.767279 9.223266 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932918 3.470419 10.546634 7.753330 48 H 6.086301 6.954974 4.179108 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214757 4.789599 4.817590 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971871 8.927514 8.919752 9.263271 20 C 7.401561 5.369088 5.282514 4.933461 5.478187 21 C 8.388061 6.411997 6.528082 6.146234 6.768952 22 C 9.270440 7.492064 7.594614 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934191 24 C 8.395072 6.839675 6.597507 6.598950 6.872913 25 C 7.416413 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753816 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602582 4.874223 5.926039 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671579 37 H 8.626667 6.565146 6.820542 6.312863 7.046646 38 H 10.105416 8.352804 8.556155 8.275195 8.863438 39 H 8.648211 7.296801 6.938592 7.074615 7.214789 40 H 6.871258 5.155273 4.626785 4.613645 4.791273 41 H 4.049903 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099716 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959114 7.076873 8.932386 7.177177 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171970 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876211 44 H 3.379333 5.139157 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132488 4.485903 46 H 2.766967 4.795892 4.187358 8.573600 5.083722 47 H 2.690368 4.482030 4.395354 9.436032 5.582104 48 H 3.436368 5.706802 5.403095 10.241344 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697513 9.604564 9.358080 8.135707 7.051840 28 C 10.080754 10.987749 10.716411 9.471829 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953403 8.405618 8.137959 7.374158 6.863341 33 H 9.106164 10.073651 10.139019 9.241062 8.182260 34 H 5.102334 5.998091 5.845656 4.729262 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923435 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224277 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790830 6.554466 45 H 5.426275 6.526776 6.825525 6.107149 4.917430 46 H 6.440459 7.428091 7.307357 6.150513 4.919918 47 H 6.779508 7.936377 8.091963 7.127352 5.814952 48 H 7.831840 8.934887 8.934872 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614258 6.433258 7.194595 7.204502 33 H 3.176285 3.711896 4.125815 4.112263 3.624213 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312180 9.600519 10.033459 9.220988 37 H 8.340581 9.143443 10.514090 11.166328 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172670 9.454024 10.591815 10.577440 40 H 5.892801 6.116271 7.454031 8.466880 8.313135 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402029 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044009 4.993939 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764081 8.543529 5.214779 5.207965 37 H 9.150629 8.408827 9.278445 5.630694 6.818245 38 H 11.044618 9.160884 10.911498 7.021582 8.942627 39 H 9.440469 7.427895 9.520349 5.018675 8.083987 40 H 7.126363 6.498539 7.599658 2.751393 5.630533 41 H 3.369672 5.279338 4.275048 3.172778 4.523959 42 H 3.390752 7.975469 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427923 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061887 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764322 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803426 10.084950 7.322863 5.424636 42 H 11.096205 12.249367 13.921529 11.566299 9.484657 43 H 9.735222 11.177728 13.144239 11.542878 9.235237 44 H 6.030009 7.106954 9.060918 8.305973 6.113304 45 H 4.832906 5.529052 7.345044 6.678281 4.606713 46 H 5.806806 6.876033 8.452960 6.377237 4.041462 47 H 5.372142 6.964931 8.865010 7.546057 5.158717 48 H 6.702957 8.111825 9.923884 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527812935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2797 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000001 0.000000807 0.000000343 2 9 0.000000310 0.000001137 0.000000707 3 9 -0.000000528 0.000000283 -0.000000152 4 8 -0.000000180 -0.000000063 -0.000000118 5 7 0.000000765 -0.000000092 0.000000292 6 7 0.000000877 -0.000000712 0.000000177 7 7 0.000001021 -0.000000583 0.000000367 8 7 -0.000000230 0.000000082 -0.000000084 9 7 -0.000000360 -0.000002126 -0.000001150 10 6 0.000001012 -0.000000821 0.000000156 11 6 0.000001006 -0.000000096 0.000000397 12 6 0.000000491 0.000000150 0.000000392 13 6 0.000000054 0.000000325 0.000000144 14 6 -0.000000214 0.000000691 0.000000228 15 6 -0.000000688 0.000000829 0.000000001 16 6 -0.000000110 0.000000516 0.000000124 17 6 -0.000000014 0.000000343 0.000000150 18 6 -0.000000141 -0.000000029 -0.000000043 19 6 -0.000000535 -0.000001642 -0.000001168 20 6 -0.000000180 -0.000000465 -0.000000281 21 6 0.000000005 -0.000000614 -0.000000259 22 6 0.000000074 -0.000001085 -0.000000563 23 6 -0.000000258 -0.000001339 -0.000000708 24 6 -0.000000489 -0.000001186 -0.000000667 25 6 -0.000000358 -0.000000786 -0.000000557 26 6 -0.000000047 0.000000535 0.000000222 27 6 -0.000000259 0.000000322 -0.000000006 28 6 -0.000000297 0.000000474 0.000000081 29 6 -0.000000174 0.000000891 0.000000316 30 6 0.000000059 0.000001104 0.000000512 31 6 0.000000132 0.000000912 0.000000508 32 1 0.000001103 -0.000001213 0.000000043 33 1 0.000000979 0.000000161 0.000000632 34 1 -0.000000190 -0.000000144 -0.000000170 35 1 -0.000000049 0.000000979 0.000000427 36 1 0.000000065 0.000000349 0.000000207 37 1 0.000000168 -0.000000380 -0.000000102 38 1 0.000000068 -0.000001131 -0.000000518 39 1 -0.000000674 -0.000001386 -0.000000992 40 1 -0.000000563 -0.000000634 -0.000000602 41 1 -0.000000379 0.000000009 -0.000000211 42 1 -0.000000211 0.000001014 0.000000354 43 1 0.000000175 0.000001408 0.000000748 44 1 0.000000692 0.000000488 0.000000577 45 1 0.000000575 0.000000067 0.000000365 46 1 -0.000000876 0.000000547 -0.000000221 47 1 -0.000000864 0.000001086 0.000000038 48 1 -0.000000759 0.000001016 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000035 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= 5.91D-11 DEPred=-5.41D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.61711854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07539 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 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0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.142040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992312 10.817540 2.789941 3 9 0 2.392334 9.343760 -0.040611 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110671 11.215307 5.090259 6 7 0 2.126699 10.941886 5.936916 7 7 0 2.679276 12.653633 4.564467 8 7 0 -0.489480 7.380056 6.492416 9 7 0 3.766420 4.199170 11.971752 10 6 0 3.039800 11.829206 5.581819 11 6 0 1.457592 12.233519 4.281793 12 6 0 -0.109582 10.439130 5.114534 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352612 8.344852 4.380027 15 6 0 -1.370216 7.119796 3.456185 16 6 0 -1.475513 7.895920 5.810562 17 6 0 -2.183669 7.277726 8.054575 18 6 0 -0.864118 7.030265 7.772277 19 6 0 2.981142 4.681217 11.261764 20 6 0 0.123521 6.433290 8.681887 21 6 0 -0.110645 6.362407 10.063649 22 6 0 0.819980 5.786444 10.912740 23 6 0 2.016238 5.273098 10.389649 24 6 0 2.265773 5.345101 9.011976 25 6 0 1.325311 5.920476 8.171767 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188945 9.284088 1.975300 28 6 0 1.303908 9.708465 0.660228 29 6 0 0.340400 10.492300 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436036 2.100111 32 1 0 3.997999 11.886377 6.081036 33 1 0 0.798191 12.634447 3.524744 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980014 4.144358 36 1 0 -2.733860 7.070151 8.961173 37 1 0 -1.020709 6.775734 10.485750 38 1 0 0.630781 5.739106 11.979699 39 1 0 3.190638 4.948009 8.607389 40 1 0 1.513740 5.969292 7.105191 41 1 0 1.961282 8.671036 2.422530 42 1 0 0.463681 10.805044 -0.986290 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941931 11.087651 4.836917 45 1 0 -0.251067 10.115324 6.147009 46 1 0 -0.490820 6.496986 3.635827 47 1 0 -2.265865 6.520276 3.637768 48 1 0 -1.371839 7.427832 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928092 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447372 3.883064 5.609918 2.853087 0.000000 6 N 5.940213 5.185091 6.193174 3.086291 1.350519 7 N 7.633299 5.323901 5.678411 4.517556 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349134 12.699270 13.139703 9.010132 10.180085 10 C 7.220182 5.842962 6.181293 4.074881 2.083277 11 C 6.595757 4.016523 5.282767 3.829024 1.345632 12 C 4.088673 3.015228 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715514 3.808438 5.597356 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269135 17 C 1.714592 6.346911 9.525773 4.976481 5.928271 18 C 2.543190 6.359242 8.774849 4.071425 5.348607 19 C 8.188743 11.582810 12.240494 7.975552 9.180440 20 C 3.982807 7.642867 9.471026 4.747996 6.061513 21 C 4.699172 8.734742 10.828179 6.070642 7.055272 22 C 6.073735 9.959959 11.623368 6.957526 7.966075 23 C 6.764582 10.225696 11.202770 6.762266 8.013328 24 C 6.297175 9.316254 9.897203 5.605890 7.153561 25 C 4.981849 7.996993 8.961058 4.468059 6.130008 26 C 5.268142 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932235 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681703 32 H 8.008382 6.917914 6.820383 4.797005 3.125481 33 H 6.775790 3.409984 5.107022 4.323313 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257887 10.605625 6.040244 6.851768 37 H 4.423352 8.746752 11.359925 6.573331 7.305061 38 H 6.769947 10.822327 12.672192 7.978537 8.813822 39 H 7.122431 9.754848 9.733849 5.794112 7.481677 40 H 4.926474 7.376943 7.951192 3.621263 5.634100 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374774 2.555546 4.510125 5.769686 5.443066 44 H 4.150114 2.316543 6.160257 3.362021 2.072114 45 H 3.497711 3.846419 6.772704 2.720713 2.044753 46 H 4.208351 4.651579 5.471097 2.631255 5.190635 47 H 3.463420 4.388636 6.572774 3.946066 5.962721 48 H 4.611394 3.467151 4.882060 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447373 0.000000 9 N 9.196312 11.292816 7.632420 0.000000 10 C 1.321811 1.358183 5.751517 9.978811 0.000000 11 C 2.203509 1.322465 5.677504 11.358561 2.087323 12 C 2.435166 3.603378 3.376509 10.048977 3.474087 13 C 3.297620 4.423128 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477502 10.051142 5.733961 15 C 5.743764 6.946224 3.172086 10.364843 6.793019 16 C 4.719090 6.438234 1.305107 8.894048 5.992589 17 C 6.040681 8.045462 2.306748 7.760498 7.356298 18 C 5.254933 7.380241 1.378678 6.862402 6.562662 19 C 8.263175 10.416541 6.486573 1.163234 9.130113 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.557993 8.809324 3.732671 4.832399 7.739380 22 C 7.283195 9.534979 4.877863 3.510335 8.358307 23 C 7.209312 9.425744 5.089824 2.592202 8.194233 24 C 6.387436 8.565392 4.252133 3.510752 7.376226 25 C 5.554398 7.757656 2.871246 4.833404 6.675357 26 C 4.022031 4.382245 4.426713 11.344538 4.658216 27 C 4.395689 4.503189 5.181388 11.507772 4.786468 28 C 5.481036 5.080230 6.530861 12.820564 5.633199 29 C 6.173673 5.529225 7.207713 13.914087 6.303699 30 C 5.914326 5.426688 6.690327 13.789431 6.206284 31 C 4.907491 4.872131 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372882 9.687482 1.081956 33 H 3.232378 2.149390 6.170397 12.301066 3.147187 34 H 3.264265 5.060678 1.905897 8.162669 4.412981 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910969 8.933551 3.350827 7.717497 8.209981 37 H 6.924947 9.126947 4.073588 5.635911 8.128582 38 H 8.113071 10.343726 5.835921 3.493379 9.155630 39 H 6.647552 8.716842 4.891955 3.494456 7.518490 40 H 5.144636 7.245285 2.525596 5.647240 6.244046 41 H 4.187486 4.578700 4.923092 10.697839 4.595471 42 H 7.121457 6.255962 8.280707 14.914976 7.129191 43 H 6.711339 6.091825 7.452587 14.704127 6.973312 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526087 4.187405 2.767281 9.223271 3.753217 46 H 5.648323 6.986858 2.989969 9.638033 6.684664 47 H 6.643143 7.932923 3.470415 10.546624 7.753332 48 H 6.086295 6.954979 4.179104 11.326742 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798815 2.543742 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534456 0.000000 16 C 5.454814 2.969535 2.522536 1.504352 2.481239 17 C 7.214745 4.789588 4.817586 3.915574 4.672455 18 C 6.681891 4.387857 4.269906 3.670712 4.346585 19 C 10.396079 8.971877 8.927517 8.919751 9.263263 20 C 7.401569 5.369087 5.282514 4.933461 5.478184 21 C 8.388038 6.411974 6.528069 6.146229 6.768954 22 C 9.270425 7.492047 7.594604 7.344518 7.885112 23 C 9.277146 7.683347 7.628590 7.543234 7.934184 24 C 8.395122 6.839700 6.597521 6.598952 6.872901 25 C 7.416461 5.641261 5.342362 5.236999 5.562458 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753828 3.588186 2.534659 3.622759 3.664217 28 C 4.417607 4.729976 3.809727 4.770057 4.655054 29 C 4.715411 5.090298 4.354601 5.125926 5.093131 30 C 4.371145 4.400294 3.851730 4.424434 4.633800 31 C 3.675128 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643812 33 H 1.081054 2.858479 3.602592 4.874226 5.926049 34 H 4.417117 2.666547 1.923658 2.469574 3.064858 35 H 4.905211 2.735922 2.168879 1.093349 2.154189 36 H 8.131742 5.747476 5.876874 4.951728 5.671585 37 H 8.626614 6.565103 6.820517 6.312855 7.046653 38 H 10.105383 8.352775 8.556139 8.275190 8.863441 39 H 8.648287 7.296841 6.938616 7.074620 7.214773 40 H 6.871336 5.155321 4.626816 4.613651 4.791253 41 H 4.049919 3.829036 2.726348 3.862652 3.817547 42 H 5.548072 6.138614 5.438495 6.176473 6.056386 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229684 1.371912 0.000000 19 C 7.740265 6.610838 5.699172 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028467 2.502827 3.717664 1.403255 22 C 5.979248 4.406238 3.774358 2.452338 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800870 24 C 5.545535 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764146 2.486930 3.718282 1.402677 26 C 3.865284 6.247859 5.755889 10.289687 6.762625 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097204 31 C 4.534456 6.863058 6.616153 11.491184 7.769878 32 H 6.779103 7.959116 7.076885 8.932428 7.177197 33 H 5.731346 7.622685 7.225764 11.308431 8.093556 34 H 2.422300 4.171968 3.156872 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828980 2.741364 2.729879 4.583014 2.163435 38 H 6.866337 5.069031 4.648033 2.675585 3.408045 39 H 6.187519 5.883566 4.634031 2.675962 3.408639 40 H 3.784653 4.035363 2.687912 4.592331 2.152666 41 H 4.887855 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923135 10.616100 43 H 6.521969 8.787875 8.672030 13.626737 9.876210 44 H 3.379325 5.139141 5.008471 9.884915 6.130420 45 H 2.556994 3.927560 3.540469 8.132492 4.485900 46 H 2.766967 4.795897 4.187357 8.573590 5.083718 47 H 2.690369 4.482039 4.395356 9.436023 5.582102 48 H 3.436368 5.706807 5.403095 10.241336 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411530 1.386173 0.000000 26 C 8.036081 9.076927 9.030517 7.921768 6.711711 27 C 8.697502 9.604555 9.358082 8.135722 7.051856 28 C 10.080744 10.987740 10.716413 9.471843 8.412641 29 C 10.846380 11.853057 11.707766 10.517479 9.376834 30 C 10.332218 11.439077 11.456816 10.361083 9.131166 31 C 8.978939 10.109826 10.189426 9.146404 7.884625 32 H 7.953389 8.405614 8.137995 7.374232 6.863409 33 H 9.106138 10.073634 10.139034 9.241107 8.182302 34 H 5.102323 5.998082 5.845657 4.729277 3.534902 35 H 6.804441 8.074364 8.403125 7.546241 6.171279 36 H 2.932169 4.252799 5.275734 5.289112 4.292061 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246778 9.039198 8.661638 7.387513 6.404979 42 H 11.923424 12.918986 12.744600 11.533596 10.414961 43 H 11.065210 12.224267 12.324732 11.274527 10.011889 44 H 7.094906 8.253651 8.566949 7.790851 6.554487 45 H 5.426249 6.526756 6.825527 6.107172 4.917455 46 H 6.440461 7.428090 7.307348 6.150497 4.919902 47 H 6.779517 7.936382 8.091956 7.127334 5.814933 48 H 7.831841 8.934886 8.934865 7.822090 6.539879 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614246 6.433241 7.194577 7.204487 33 H 3.176301 3.711922 4.125842 4.112282 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340558 9.143422 10.514068 11.166305 10.527647 38 H 10.055262 10.628567 12.014131 12.850195 12.390105 39 H 8.143802 8.172695 9.454049 10.591839 10.577463 40 H 5.892829 6.116301 7.454059 8.466906 8.313159 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324182 3.653340 4.731684 5.436129 5.219461 47 H 4.007231 4.726327 5.636805 5.956642 5.402030 48 H 2.666371 3.192233 3.926184 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044019 4.993955 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861265 8.764082 8.543508 5.214777 5.207965 37 H 9.150605 8.408781 9.278389 5.630674 6.818237 38 H 11.044602 9.160858 10.911462 7.021568 8.942622 39 H 9.440491 7.428003 9.520420 5.018699 8.083993 40 H 7.126388 6.498640 7.599730 2.751431 5.630540 41 H 3.369672 5.279328 4.275077 3.172779 4.523959 42 H 3.390752 7.975449 4.879349 6.933501 6.066877 43 H 2.136528 7.992427 4.119447 6.556798 4.579390 44 H 2.813770 5.156423 2.672527 3.645167 2.555726 45 H 4.109714 4.603861 3.784599 2.558796 3.023242 46 H 4.246726 7.427925 6.272345 2.645036 3.063049 47 H 4.425813 8.602359 6.839905 3.872949 2.511967 48 H 3.061890 7.887105 5.750254 3.740993 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312120 0.000000 38 H 4.712111 2.456400 0.000000 39 H 6.303041 4.960268 4.307108 0.000000 40 H 4.764311 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803406 10.084936 7.322890 5.424669 42 H 11.096203 12.249345 13.921513 11.566323 9.484682 43 H 9.735217 11.177705 13.144222 11.542899 9.235260 44 H 6.029992 7.106908 9.060888 8.306009 6.113345 45 H 4.832894 5.529004 7.345013 6.678319 4.606760 46 H 5.806811 6.876040 8.452962 6.377216 4.041436 47 H 5.372153 6.964950 8.865021 7.546030 5.158684 48 H 6.702962 8.111828 9.923885 8.087063 5.702575 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410882 47 H 4.896053 6.869612 5.980936 4.904251 4.824943 48 H 3.557452 5.127822 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525137330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000017 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000047 0.000000783 0.000000415 2 9 0.000000347 0.000001138 0.000000684 3 9 -0.000000505 0.000000264 -0.000000158 4 8 -0.000000158 -0.000000069 -0.000000110 5 7 0.000000824 -0.000000227 0.000000386 6 7 0.000000671 -0.000000540 0.000000123 7 7 0.000001221 -0.000000536 0.000000302 8 7 -0.000000113 0.000000056 -0.000000031 9 7 -0.000000389 -0.000002110 -0.000001181 10 6 0.000001027 -0.000000869 0.000000170 11 6 0.000000836 -0.000000217 0.000000474 12 6 0.000000608 0.000000258 0.000000340 13 6 0.000000001 0.000000310 0.000000198 14 6 -0.000000192 0.000000648 0.000000176 15 6 -0.000000742 0.000000876 0.000000015 16 6 -0.000000274 0.000000502 0.000000176 17 6 0.000000001 0.000000349 0.000000118 18 6 -0.000000113 -0.000000018 -0.000000082 19 6 -0.000000294 -0.000001769 -0.000000944 20 6 -0.000000191 -0.000000445 -0.000000392 21 6 -0.000000025 -0.000000624 -0.000000287 22 6 -0.000000174 -0.000001002 -0.000000480 23 6 -0.000000252 -0.000001338 -0.000000772 24 6 -0.000000451 -0.000001145 -0.000000856 25 6 -0.000000444 -0.000000702 -0.000000580 26 6 -0.000000021 0.000000509 0.000000201 27 6 -0.000000256 0.000000293 0.000000025 28 6 -0.000000346 0.000000525 0.000000021 29 6 -0.000000137 0.000000864 0.000000325 30 6 0.000000037 0.000001095 0.000000591 31 6 0.000000063 0.000000944 0.000000444 32 1 0.000001124 -0.000001211 0.000000044 33 1 0.000000990 0.000000195 0.000000603 34 1 -0.000000178 -0.000000146 -0.000000179 35 1 -0.000000035 0.000000995 0.000000437 36 1 0.000000021 0.000000362 0.000000176 37 1 0.000000177 -0.000000443 -0.000000091 38 1 0.000000058 -0.000001168 -0.000000487 39 1 -0.000000624 -0.000001367 -0.000000989 40 1 -0.000000521 -0.000000622 -0.000000560 41 1 -0.000000389 0.000000000 -0.000000189 42 1 -0.000000213 0.000001017 0.000000354 43 1 0.000000183 0.000001410 0.000000742 44 1 0.000000688 0.000000477 0.000000639 45 1 0.000000576 0.000000065 0.000000315 46 1 -0.000000851 0.000000547 -0.000000207 47 1 -0.000000851 0.000001081 0.000000030 48 1 -0.000000757 0.000001007 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000033 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= -3.46D-11 DEPred=-1.14D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.39049928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 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 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.057302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392324 9.343748 -0.040616 4 8 0 1.083738 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090259 6 7 0 2.126699 10.941881 5.936928 7 7 0 2.679303 12.653605 4.564463 8 7 0 -0.489482 7.380062 6.492419 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039811 11.829187 5.581827 11 6 0 1.457617 12.233500 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183066 14 6 0 -1.352617 8.344858 4.380030 15 6 0 -1.370228 7.119803 3.456187 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981149 4.681233 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110663 6.362370 10.063644 22 6 0 0.819964 5.786412 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265795 5.345150 9.011982 25 6 0 1.325330 5.920520 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975298 28 6 0 1.303900 9.708458 0.660225 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886354 6.081050 33 1 0 0.798225 12.634425 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210777 8.980023 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020745 6.775663 10.485742 38 1 0 0.630750 5.739044 11.979690 39 1 0 3.190675 4.948091 8.607399 40 1 0 1.513773 5.969364 7.105201 41 1 0 1.961273 8.671028 2.422527 42 1 0 0.463674 10.805040 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087659 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490832 6.496991 3.635825 47 1 0 -2.265877 6.520285 3.637772 48 1 0 -1.371853 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609920 2.853083 0.000000 6 N 5.940216 5.185096 6.193192 3.086294 1.350518 7 N 7.633311 5.323910 5.678403 4.517542 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349135 12.699268 13.139699 9.010129 10.180068 10 C 7.220188 5.842970 6.181304 4.074875 2.083277 11 C 6.595771 4.016531 5.282754 3.829009 1.345632 12 C 4.088684 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180424 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055294 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764583 10.225696 11.202767 6.762264 8.013315 24 C 6.297177 9.316243 9.897188 5.605874 7.153522 25 C 4.981851 7.996982 8.961043 4.468041 6.129968 26 C 5.268146 2.374805 3.627136 2.359971 3.017736 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008384 6.917923 6.820401 4.797002 3.125481 33 H 6.775811 3.409992 5.106992 4.323295 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851777 37 H 4.423350 8.746777 11.359944 6.573353 7.305108 38 H 6.769946 10.822343 12.672206 7.978553 8.813852 39 H 7.122434 9.754828 9.733824 5.794086 7.481615 40 H 4.926479 7.376922 7.951165 3.621227 5.634033 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124656 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150132 2.316543 6.160256 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720714 2.044752 46 H 4.208345 4.651577 5.471091 2.631255 5.190633 47 H 3.463409 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882059 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454158 6.447361 0.000000 9 N 9.196288 11.292782 7.632421 0.000000 10 C 1.321811 1.358183 5.751504 9.978777 0.000000 11 C 2.203509 1.322465 5.677495 11.358537 2.087324 12 C 2.435165 3.603378 3.376508 10.048971 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364850 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254927 7.380237 1.378678 6.862403 6.562654 19 C 8.263152 10.416510 6.486573 1.163234 9.130081 20 C 5.645786 7.885271 2.462908 5.393073 6.872467 21 C 6.558010 8.809344 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209293 9.425718 5.089825 2.592202 8.194205 24 C 6.387386 8.565333 4.252131 3.510752 7.376164 25 C 5.554348 7.757600 2.871243 4.833405 6.675298 26 C 4.022041 4.382243 4.426712 11.344535 4.658222 27 C 4.395703 4.503182 5.181387 11.507768 4.786475 28 C 5.481052 5.080226 6.530860 12.820561 5.633210 29 C 6.173688 5.529227 7.207713 13.914083 6.303712 30 C 5.914338 5.426694 6.690327 13.789428 6.206296 31 C 4.907500 4.872136 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372868 9.687440 1.081956 33 H 3.232378 2.149389 6.170391 12.301045 3.147187 34 H 3.264262 5.060662 1.905896 8.162667 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933561 3.350827 7.717501 8.209984 37 H 6.924990 9.126999 4.073595 5.635910 8.128629 38 H 8.113097 10.343758 5.835924 3.493380 9.155658 39 H 6.647479 8.716753 4.891951 3.494457 7.518399 40 H 5.144556 7.245198 2.525590 5.647239 6.243956 41 H 4.187500 4.578687 4.923090 10.697835 4.595475 42 H 7.121472 6.255965 8.280706 14.914973 7.129205 43 H 6.711350 6.091835 7.452587 14.704124 6.973324 44 H 3.263085 3.954706 4.085544 10.978412 4.118128 45 H 2.526083 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638043 6.684660 47 H 6.643143 7.932918 3.470419 10.546633 7.753330 48 H 6.086301 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672451 18 C 6.681891 4.387862 4.269907 3.670713 4.346585 19 C 10.396058 8.971872 8.927514 8.919752 9.263270 20 C 7.401562 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270440 7.492064 7.594614 7.344522 7.885112 23 C 9.277128 7.683344 7.628588 7.543235 7.934190 24 C 8.395075 6.839677 6.597507 6.598950 6.872912 25 C 7.416416 5.641236 5.342347 5.236996 5.562469 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753816 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602582 4.874223 5.926040 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131756 5.747487 5.876878 4.951727 5.671580 37 H 8.626665 6.565145 6.820541 6.312863 7.046646 38 H 10.105415 8.352803 8.556155 8.275195 8.863438 39 H 8.648214 7.296803 6.938593 7.074615 7.214788 40 H 6.871261 5.155276 4.626786 4.613645 4.791271 41 H 4.049903 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126699 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959113 7.076874 8.932389 7.177178 33 H 5.731348 7.622700 7.225768 11.308413 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741358 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883570 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787879 8.672032 13.626735 9.876211 44 H 3.379332 5.139155 5.008479 9.884913 6.130425 45 H 2.556996 3.927570 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706803 5.403095 10.241343 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036092 9.076936 9.030515 7.921754 6.711697 27 C 8.697512 9.604563 9.358080 8.135708 7.051841 28 C 10.080754 10.987748 10.716411 9.471829 8.412627 29 C 10.846391 11.853066 11.707764 10.517466 9.376821 30 C 10.332229 11.439086 11.456815 10.361070 9.131154 31 C 8.978952 10.109836 10.189425 9.146392 7.884613 32 H 7.953403 8.405619 8.137962 7.374162 6.863344 33 H 9.106163 10.073651 10.139020 9.241065 8.182262 34 H 5.102334 5.998090 5.845656 4.729263 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246787 9.039206 8.661635 7.387497 6.404963 42 H 11.923434 12.918995 12.744598 11.533582 10.414948 43 H 11.065222 12.224277 12.324731 11.274516 10.011877 44 H 7.094931 8.253670 8.566948 7.790831 6.554467 45 H 5.426275 6.526775 6.825526 6.107150 4.917431 46 H 6.440459 7.428090 7.307356 6.150511 4.919917 47 H 6.779508 7.936377 8.091962 7.127350 5.814950 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626029 5.614258 6.433257 7.194594 7.204501 33 H 3.176286 3.711897 4.125816 4.112263 3.624213 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340581 9.143442 10.514089 11.166327 10.527669 38 H 10.055277 10.628582 12.014145 12.850210 12.390121 39 H 8.143779 8.172671 9.454025 10.591816 10.577441 40 H 5.892802 6.116272 7.454032 8.466881 8.313136 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490851 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731679 5.436124 5.219457 47 H 4.007230 4.726325 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926183 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044010 4.993939 0.000000 35 H 2.835623 7.123659 4.774170 3.473888 0.000000 36 H 7.861269 8.764081 8.543528 5.214779 5.207965 37 H 9.150628 8.408825 9.278443 5.630694 6.818245 38 H 11.044618 9.160884 10.911497 7.021581 8.942626 39 H 9.440470 7.427901 9.520353 5.018676 8.083987 40 H 7.126364 6.498544 7.599661 2.751394 5.630533 41 H 3.369672 5.279337 4.275048 3.172778 4.523959 42 H 3.390752 7.975468 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764322 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084949 7.322864 5.424637 42 H 11.096204 12.249366 13.921528 11.566300 9.484658 43 H 9.735222 11.177728 13.144238 11.542879 9.235238 44 H 6.030008 7.106952 9.060917 8.305975 6.113306 45 H 4.832905 5.529050 7.345043 6.678283 4.606715 46 H 5.806806 6.876033 8.452959 6.377235 4.041460 47 H 5.372143 6.964932 8.865009 7.546055 5.158714 48 H 6.702957 8.111825 9.923883 8.087076 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527957776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2449 2234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2295 2093. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000047 0.000000794 0.000000334 2 9 0.000000295 0.000001143 0.000000716 3 9 -0.000000543 0.000000289 -0.000000143 4 8 -0.000000165 -0.000000064 -0.000000134 5 7 0.000000582 -0.000000067 0.000000185 6 7 0.000001059 -0.000000776 0.000000324 7 7 0.000000899 -0.000000693 0.000000417 8 7 -0.000000216 0.000000080 -0.000000113 9 7 -0.000000436 -0.000002078 -0.000001219 10 6 0.000001011 -0.000000715 0.000000059 11 6 0.000001257 0.000000053 0.000000381 12 6 0.000000400 0.000000050 0.000000390 13 6 0.000000061 0.000000320 0.000000142 14 6 -0.000000213 0.000000703 0.000000253 15 6 -0.000000676 0.000000820 0.000000007 16 6 -0.000000164 0.000000540 0.000000066 17 6 -0.000000017 0.000000339 0.000000149 18 6 -0.000000172 -0.000000045 0.000000051 19 6 -0.000000201 -0.000001850 -0.000000868 20 6 -0.000000179 -0.000000468 -0.000000256 21 6 0.000000001 -0.000000601 -0.000000328 22 6 -0.000000094 -0.000001006 -0.000000512 23 6 -0.000000405 -0.000001250 -0.000000821 24 6 -0.000000465 -0.000001175 -0.000000866 25 6 -0.000000410 -0.000000766 -0.000000547 26 6 -0.000000048 0.000000540 0.000000238 27 6 -0.000000238 0.000000321 -0.000000032 28 6 -0.000000290 0.000000467 0.000000081 29 6 -0.000000175 0.000000890 0.000000324 30 6 0.000000072 0.000001104 0.000000484 31 6 0.000000122 0.000000924 0.000000506 32 1 0.000001061 -0.000001226 0.000000032 33 1 0.000000962 0.000000136 0.000000643 34 1 -0.000000189 -0.000000152 -0.000000153 35 1 -0.000000049 0.000000977 0.000000428 36 1 0.000000081 0.000000352 0.000000200 37 1 0.000000186 -0.000000381 -0.000000099 38 1 0.000000094 -0.000001143 -0.000000484 39 1 -0.000000639 -0.000001408 -0.000000974 40 1 -0.000000558 -0.000000638 -0.000000603 41 1 -0.000000376 0.000000008 -0.000000210 42 1 -0.000000212 0.000001012 0.000000359 43 1 0.000000174 0.000001407 0.000000752 44 1 0.000000689 0.000000511 0.000000561 45 1 0.000000580 0.000000064 0.000000397 46 1 -0.000000881 0.000000548 -0.000000223 47 1 -0.000000865 0.000001090 0.000000041 48 1 -0.000000759 0.000001022 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000629 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 0.000000046 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= 3.18D-12 DEPred=-1.06D-11 R=-3.01D-01 Trust test=-3.01D-01 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.98331536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12909 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.655328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979821 6.699717 2 9 0 -1.992312 10.817538 2.789941 3 9 0 2.392338 9.343763 -0.040609 4 8 0 1.083744 8.428031 4.481596 5 7 0 1.110669 11.215309 5.090258 6 7 0 2.126699 10.941890 5.936913 7 7 0 2.679269 12.653640 4.564466 8 7 0 -0.489480 7.380054 6.492416 9 7 0 3.766418 4.199163 11.971751 10 6 0 3.039797 11.829213 5.581816 11 6 0 1.457585 12.233524 4.281794 12 6 0 -0.109583 10.439129 5.114534 13 6 0 -0.053055 9.196328 4.183066 14 6 0 -1.352611 8.344851 4.380027 15 6 0 -1.370213 7.119794 3.456185 16 6 0 -1.475513 7.895920 5.810561 17 6 0 -2.183667 7.277728 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981140 4.681212 11.261764 20 6 0 0.123521 6.433290 8.681887 21 6 0 -0.110640 6.362415 10.063650 22 6 0 0.819984 5.786451 10.912741 23 6 0 2.016237 5.273095 10.389648 24 6 0 2.265767 5.345088 9.011974 25 6 0 1.325306 5.920465 8.171765 26 6 0 0.072419 9.645730 2.731197 27 6 0 1.188947 9.284089 1.975301 28 6 0 1.303911 9.708466 0.660229 29 6 0 0.340402 10.492301 0.044443 30 6 0 -0.778135 10.860160 0.785752 31 6 0 -0.890999 10.436036 2.100111 32 1 0 3.997996 11.886385 6.081031 33 1 0 0.798181 12.634451 3.524747 34 1 0 0.897264 7.979433 5.330464 35 1 0 -2.210773 8.980011 4.144357 36 1 0 -2.733858 7.070156 8.961175 37 1 0 -1.020700 6.775752 10.485752 38 1 0 0.630789 5.739121 11.979701 39 1 0 3.190628 4.947988 8.607386 40 1 0 1.513731 5.969274 7.105189 41 1 0 1.961284 8.671038 2.422531 42 1 0 0.463683 10.805045 -0.986289 43 1 0 -1.564406 11.471542 0.356838 44 1 0 -0.941934 11.087648 4.836919 45 1 0 -0.251066 10.115323 6.147009 46 1 0 -0.490816 6.496985 3.635829 47 1 0 -2.265861 6.520273 3.637767 48 1 0 -1.371835 7.427830 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928090 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638670 4.246594 4.795970 0.000000 5 N 5.447369 3.883062 5.609916 2.853089 0.000000 6 N 5.940213 5.185089 6.193170 3.086291 1.350519 7 N 7.633296 5.323897 5.678410 4.517560 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385853 9 N 9.349134 12.699272 13.139703 9.010133 10.180091 10 C 7.220181 5.842959 6.181289 4.074883 2.083277 11 C 6.595752 4.016520 5.282769 3.829028 1.345632 12 C 4.088669 3.015228 5.833948 2.422634 1.446396 13 C 4.036794 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715516 3.808438 5.597356 2.963925 5.059468 16 C 1.737146 4.234039 7.161893 2.932419 4.269136 17 C 1.714592 6.346909 9.525773 4.976480 5.928269 18 C 2.543190 6.359241 8.774849 4.071425 5.348608 19 C 8.188743 11.582811 12.240495 7.975553 9.180445 20 C 3.982807 7.642867 9.471026 4.747996 6.061516 21 C 4.699173 8.734739 10.828176 6.070639 7.055268 22 C 6.073736 9.959956 11.623366 6.957524 7.966072 23 C 6.764582 10.225697 11.202770 6.762266 8.013333 24 C 6.297175 9.316257 9.897206 5.605893 7.153572 25 C 4.981848 7.996996 8.961061 4.468063 6.130019 26 C 5.268141 2.374805 3.627136 2.359971 3.017733 27 C 6.424996 3.624294 2.348533 2.650550 3.665882 28 C 7.595487 4.078087 1.344938 4.036190 4.683276 29 C 7.844371 3.617332 2.353043 4.949958 5.155220 30 C 6.932234 2.343675 3.610296 4.800116 4.714073 31 C 5.611852 1.354363 4.068912 3.688246 3.681701 32 H 8.008382 6.917911 6.820378 4.797007 3.125481 33 H 6.775784 3.409980 5.107027 4.323318 2.135986 34 H 4.098260 4.781082 5.739779 0.978055 3.251790 35 H 2.846023 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257885 10.605625 6.040243 6.851765 37 H 4.423353 8.746747 11.359920 6.573325 7.305050 38 H 6.769948 10.822323 12.672189 7.978533 8.813816 39 H 7.122430 9.754853 9.733855 5.794118 7.481693 40 H 4.926473 7.376948 7.951198 3.621272 5.634118 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124650 43 H 7.374773 2.555546 4.510125 5.769686 5.443064 44 H 4.150108 2.316543 6.160258 3.362021 2.072114 45 H 3.497708 3.846421 6.772704 2.720712 2.044753 46 H 4.208353 4.651580 5.471098 2.631254 5.190636 47 H 3.463423 4.388636 6.572774 3.946066 5.962721 48 H 4.611396 3.467152 4.882060 3.366138 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454172 6.447377 0.000000 9 N 9.196320 11.292827 7.632420 0.000000 10 C 1.321811 1.358183 5.751522 9.978823 0.000000 11 C 2.203509 1.322465 5.677506 11.358569 2.087323 12 C 2.435166 3.603378 3.376510 10.048979 3.474087 13 C 3.297620 4.423129 2.970255 10.011176 4.295849 14 C 4.612386 5.903875 2.477502 10.051142 5.733962 15 C 5.743764 6.946225 3.172085 10.364841 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992591 17 C 6.040682 8.045461 2.306748 7.760498 7.356299 18 C 5.254937 7.380243 1.378678 6.862403 6.562665 19 C 8.263183 10.416551 6.486573 1.163234 9.130124 20 C 5.645802 7.885288 2.462908 5.393072 6.872488 21 C 6.557990 8.809321 3.732670 4.832399 7.739378 22 C 7.283194 9.534979 4.877862 3.510335 8.358307 23 C 7.209320 9.425752 5.089824 2.592202 8.194242 24 C 6.387451 8.565409 4.252134 3.510752 7.376244 25 C 5.554413 7.757672 2.871247 4.833405 6.675374 26 C 4.022029 4.382245 4.426713 11.344539 4.658214 27 C 4.395686 4.503189 5.181389 11.507773 4.786465 28 C 5.481032 5.080229 6.530862 12.820565 5.633195 29 C 6.173669 5.529222 7.207713 13.914087 6.303694 30 C 5.914322 5.426684 6.690327 13.789432 6.206279 31 C 4.907488 4.872128 5.365872 12.571372 5.432713 32 H 2.101094 2.151207 6.372888 9.687497 1.081956 33 H 3.232378 2.149389 6.170399 12.301073 3.147187 34 H 3.264268 5.060683 1.905898 8.162670 4.412985 35 H 5.086835 6.130624 3.322062 10.947667 6.144325 36 H 6.910970 8.933549 3.350827 7.717497 8.209981 37 H 6.924938 9.126936 4.073587 5.635912 8.128573 38 H 8.113066 10.343721 5.835920 3.493380 9.155625 39 H 6.647573 8.716867 4.891956 3.494457 7.518516 40 H 5.144658 7.245309 2.525597 5.647240 6.244071 41 H 4.187483 4.578702 4.923093 10.697839 4.595470 42 H 7.121452 6.255958 8.280707 14.914977 7.129186 43 H 6.711336 6.091820 7.452587 14.704128 6.973307 44 H 3.263088 3.954702 4.085541 10.978417 4.118127 45 H 2.526088 4.187405 2.767281 9.223272 3.753218 46 H 5.648324 6.986860 2.989967 9.638031 6.684666 47 H 6.643143 7.932923 3.470414 10.546622 7.753333 48 H 6.086294 6.954979 4.179103 11.326740 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393573 1.554151 0.000000 14 C 4.798815 2.543741 1.566094 0.000000 15 C 5.901551 3.918838 2.564226 1.534456 0.000000 16 C 5.454815 2.969534 2.522536 1.504352 2.481239 17 C 7.214743 4.789585 4.817585 3.915574 4.672457 18 C 6.681892 4.387856 4.269905 3.670712 4.346585 19 C 10.396086 8.971879 8.927518 8.919751 9.263261 20 C 7.401572 5.369087 5.282513 4.933460 5.478183 21 C 8.388034 6.411969 6.528066 6.146228 6.768954 22 C 9.270423 7.492043 7.594602 7.344517 7.885112 23 C 9.277152 7.683349 7.628590 7.543233 7.934182 24 C 8.395135 6.839705 6.597524 6.598952 6.872897 25 C 7.416474 5.641267 5.342366 5.236999 5.562455 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753830 3.588186 2.534659 3.622759 3.664217 28 C 4.417608 4.729975 3.809727 4.770057 4.655054 29 C 4.715410 5.090298 4.354601 5.125926 5.093131 30 C 4.371142 4.400294 3.851730 4.424434 4.633801 31 C 3.675126 3.114060 2.564708 3.127963 3.614698 32 H 3.132323 4.461040 5.220124 6.638138 7.643813 33 H 1.081054 2.858479 3.602593 4.874226 5.926051 34 H 4.417121 2.666547 1.923658 2.469574 3.064857 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131739 5.747473 5.876873 4.951728 5.671587 37 H 8.626602 6.565093 6.820511 6.312853 7.046654 38 H 10.105377 8.352768 8.556135 8.275189 8.863441 39 H 8.648307 7.296851 6.938622 7.074621 7.214768 40 H 6.871356 5.155333 4.626823 4.613652 4.791248 41 H 4.049923 3.829036 2.726348 3.862652 3.817548 42 H 5.548071 6.138614 5.438495 6.176473 6.056387 43 H 5.011818 5.081148 4.701149 5.099716 5.346155 44 H 2.716410 1.091080 2.189686 2.810755 4.222998 45 H 3.299287 1.091271 2.177346 2.733167 4.179260 46 H 6.092735 4.227577 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028468 2.502826 3.717664 1.403255 22 C 5.979247 4.406238 3.774358 2.452339 2.424906 23 C 6.327682 5.206756 4.270213 1.428968 2.800870 24 C 5.545535 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764145 2.486930 3.718283 1.402677 26 C 3.865284 6.247858 5.755889 10.289688 6.762625 27 C 4.871917 7.235854 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992587 8.553127 12.906220 9.546101 30 C 5.875523 8.224667 7.967875 12.730215 9.097204 31 C 4.534455 6.863057 6.616152 11.491185 7.769878 32 H 6.779105 7.959118 7.076890 8.932442 7.177205 33 H 5.731345 7.622680 7.225764 11.308437 8.093557 34 H 2.422300 4.171968 3.156872 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828979 2.741366 2.729879 4.583014 2.163435 38 H 6.866336 5.069032 4.648033 2.675586 3.408045 39 H 6.187519 5.883565 4.634031 2.675963 3.408639 40 H 3.784653 4.035361 2.687912 4.592332 2.152666 41 H 4.887855 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059208 9.629357 13.923136 10.616100 43 H 6.521969 8.787874 8.672029 13.626737 9.876210 44 H 3.379322 5.139135 5.008468 9.884916 6.130419 45 H 2.556994 3.927557 3.540468 8.132493 4.485899 46 H 2.766967 4.795898 4.187356 8.573587 5.083716 47 H 2.690369 4.482041 4.395356 9.436021 5.582102 48 H 3.436368 5.706808 5.403095 10.241334 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790751 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036078 9.076924 9.030517 7.921771 6.711714 27 C 8.697499 9.604552 9.358083 8.135725 7.051859 28 C 10.080741 10.987738 10.716414 9.471846 8.412644 29 C 10.846377 11.853055 11.707766 10.517482 9.376837 30 C 10.332215 11.439074 11.456816 10.361085 9.131169 31 C 8.978936 10.109824 10.189426 9.146407 7.884628 32 H 7.953389 8.405616 8.138007 7.374253 6.863428 33 H 9.106133 10.073631 10.139038 9.241119 8.182313 34 H 5.102320 5.998080 5.845658 4.729280 3.534906 35 H 6.804440 8.074363 8.403125 7.546242 6.171280 36 H 2.932170 4.252800 5.275734 5.289111 4.292059 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246776 9.039196 8.661639 7.387516 6.404983 42 H 11.923421 12.918984 12.744601 11.533598 10.414964 43 H 11.065208 12.224265 12.324732 11.274530 10.011892 44 H 7.094900 8.253646 8.566949 7.790855 6.554492 45 H 5.426243 6.526751 6.825527 6.107177 4.917461 46 H 6.440461 7.428089 7.307346 6.150492 4.919898 47 H 6.779519 7.936383 8.091954 7.127328 5.814928 48 H 7.831841 8.934885 8.934863 7.822087 6.539876 26 27 28 29 30 26 C 0.000000 27 C 1.395993 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626018 5.614243 6.433236 7.194571 7.204481 33 H 3.176304 3.711927 4.125846 4.112284 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302151 8.312179 9.600519 10.033457 9.220983 37 H 8.340552 9.143416 10.514063 11.166300 10.527641 38 H 10.055258 10.628563 12.014127 12.850191 12.390102 39 H 8.143808 8.172701 9.454055 10.591845 10.577468 40 H 5.892836 6.116308 7.454065 8.466912 8.313164 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938694 4.996663 4.060854 45 H 3.463082 4.490850 5.717363 6.142740 5.438352 46 H 3.324182 3.653341 4.731685 5.436131 5.219463 47 H 4.007232 4.726327 5.636806 5.956642 5.402031 48 H 2.666371 3.192233 3.926185 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469429 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044023 4.993959 0.000000 35 H 2.835621 7.123660 4.774165 3.473888 0.000000 36 H 7.861264 8.764084 8.543503 5.214777 5.207965 37 H 9.150599 8.408773 9.278377 5.630669 6.818235 38 H 11.044598 9.160855 10.911455 7.021564 8.942621 39 H 9.440496 7.428033 9.520438 5.018704 8.083995 40 H 7.126394 6.498668 7.599747 2.751439 5.630541 41 H 3.369672 5.279325 4.275083 3.172779 4.523959 42 H 3.390752 7.975442 4.879350 6.933501 6.066876 43 H 2.136528 7.992421 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672526 3.645167 2.555725 45 H 4.109715 4.603862 3.784599 2.558796 3.023243 46 H 4.246727 7.427926 6.272348 2.645034 3.063049 47 H 4.425813 8.602360 6.839905 3.872948 2.511967 48 H 3.061891 7.887104 5.750255 3.740992 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312125 0.000000 38 H 4.712113 2.456400 0.000000 39 H 6.303039 4.960268 4.307108 0.000000 40 H 4.764309 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803401 10.084932 7.322896 5.424676 42 H 11.096202 12.249340 13.921509 11.566328 9.484687 43 H 9.735216 11.177699 13.144218 11.542904 9.235265 44 H 6.029986 7.106896 9.060880 8.306017 6.113354 45 H 4.832890 5.528993 7.345006 6.678328 4.606771 46 H 5.806813 6.876041 8.452962 6.377210 4.041429 47 H 5.372156 6.964954 8.865024 7.546023 5.158675 48 H 6.702964 8.111829 9.923885 8.087058 5.702571 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539380 0.000000 45 H 4.566420 7.202120 6.090179 1.771737 0.000000 46 H 3.494480 6.390182 6.053973 4.766583 4.410882 47 H 4.896054 6.869613 5.980936 4.904250 4.824943 48 H 3.557452 5.127822 4.538187 4.413580 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524224641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000021 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2818 2697. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000013 0.000000787 0.000000433 2 9 0.000000358 0.000001135 0.000000680 3 9 -0.000000496 0.000000259 -0.000000163 4 8 -0.000000160 -0.000000070 -0.000000099 5 7 0.000000869 -0.000000279 0.000000448 6 7 0.000000584 -0.000000479 0.000000034 7 7 0.000001329 -0.000000485 0.000000298 8 7 -0.000000105 0.000000056 -0.000000021 9 7 -0.000000380 -0.000002116 -0.000001172 10 6 0.000001021 -0.000000917 0.000000210 11 6 0.000000716 -0.000000306 0.000000501 12 6 0.000000669 0.000000317 0.000000340 13 6 -0.000000004 0.000000326 0.000000210 14 6 -0.000000192 0.000000643 0.000000162 15 6 -0.000000750 0.000000880 0.000000011 16 6 -0.000000242 0.000000475 0.000000234 17 6 -0.000000003 0.000000351 0.000000116 18 6 -0.000000102 0.000000003 -0.000000161 19 6 -0.000000389 -0.000001708 -0.000001029 20 6 -0.000000178 -0.000000449 -0.000000395 21 6 -0.000000018 -0.000000633 -0.000000289 22 6 -0.000000115 -0.000001035 -0.000000483 23 6 -0.000000231 -0.000001350 -0.000000763 24 6 -0.000000449 -0.000001151 -0.000000785 25 6 -0.000000448 -0.000000696 -0.000000573 26 6 -0.000000029 0.000000508 0.000000187 27 6 -0.000000266 0.000000292 0.000000039 28 6 -0.000000350 0.000000532 0.000000013 29 6 -0.000000140 0.000000864 0.000000326 30 6 0.000000033 0.000001092 0.000000607 31 6 0.000000069 0.000000936 0.000000441 32 1 0.000001143 -0.000001207 0.000000050 33 1 0.000000975 0.000000218 0.000000574 34 1 -0.000000182 -0.000000142 -0.000000187 35 1 -0.000000033 0.000000997 0.000000436 36 1 0.000000009 0.000000364 0.000000176 37 1 0.000000171 -0.000000449 -0.000000087 38 1 0.000000056 -0.000001173 -0.000000495 39 1 -0.000000630 -0.000001357 -0.000000985 40 1 -0.000000517 -0.000000621 -0.000000550 41 1 -0.000000391 -0.000000001 -0.000000187 42 1 -0.000000212 0.000001017 0.000000350 43 1 0.000000184 0.000001410 0.000000740 44 1 0.000000691 0.000000467 0.000000650 45 1 0.000000578 0.000000069 0.000000286 46 1 -0.000000848 0.000000546 -0.000000205 47 1 -0.000000851 0.000001078 0.000000029 48 1 -0.000000758 0.000001003 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000044 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= -3.27D-11 DEPred=-1.66D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.22360799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 -0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07539 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.836510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110681 11.215301 5.090259 6 7 0 2.126698 10.941881 5.936929 7 7 0 2.679305 12.653603 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766431 4.199192 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457619 12.233498 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119803 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110665 6.362368 10.063644 22 6 0 0.819963 5.786410 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265796 5.345153 9.011982 25 6 0 1.325331 5.920523 8.171773 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492296 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081052 33 1 0 0.798228 12.634423 3.524724 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020747 6.775658 10.485742 38 1 0 0.630748 5.739040 11.979690 39 1 0 3.190678 4.948097 8.607399 40 1 0 1.513775 5.969369 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609921 2.853082 0.000000 6 N 5.940215 5.185097 6.193193 3.086295 1.350519 7 N 7.633311 5.323911 5.678402 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180067 10 C 7.220187 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829008 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471023 4.747995 6.061508 21 C 4.699171 8.734756 10.828188 6.070654 7.055295 22 C 6.073735 9.959970 11.623376 6.957536 7.966090 23 C 6.764584 10.225696 11.202766 6.762264 8.013314 24 C 6.297178 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961042 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106989 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746779 11.359945 6.573354 7.305111 38 H 6.769945 10.822344 12.672207 7.978553 8.813854 39 H 7.122434 9.754827 9.733822 5.794084 7.481611 40 H 4.926479 7.376920 7.951163 3.621224 5.634029 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160256 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720714 2.044752 46 H 4.208345 4.651577 5.471091 2.631255 5.190632 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203509 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048971 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743767 6.946217 3.172090 10.364850 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040679 8.045469 2.306748 7.760500 7.356298 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130079 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510336 8.358315 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387382 8.565328 4.252131 3.510752 7.376160 25 C 5.554345 7.757596 2.871243 4.833405 6.675294 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395705 4.503181 5.181387 11.507768 4.786476 28 C 5.481053 5.080226 6.530860 12.820560 5.633211 29 C 6.173689 5.529227 7.207712 13.914083 6.303713 30 C 5.914339 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372866 9.687437 1.081956 33 H 3.232378 2.149389 6.170390 12.301044 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924992 9.127002 4.073595 5.635910 8.128631 38 H 8.113099 10.343759 5.835925 3.493380 9.155659 39 H 6.647474 8.716746 4.891951 3.494457 7.518392 40 H 5.144551 7.245191 2.525589 5.647239 6.243950 41 H 4.187501 4.578686 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711351 6.091835 7.452588 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978412 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986845 2.989974 9.638043 6.684660 47 H 6.643143 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346585 19 C 10.396056 8.971872 8.927514 8.919752 9.263270 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388062 6.411998 6.528083 6.146234 6.768951 22 C 9.270440 7.492065 7.594615 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395071 6.839675 6.597506 6.598949 6.872912 25 C 7.416412 5.641234 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715406 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923657 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671580 37 H 8.626669 6.565148 6.820543 6.312864 7.046646 38 H 10.105417 8.352805 8.556156 8.275196 8.863437 39 H 8.648209 7.296801 6.938591 7.074615 7.214788 40 H 6.871256 5.155273 4.626784 4.613645 4.791272 41 H 4.049901 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788825 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126699 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076872 8.932386 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706802 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076937 9.030515 7.921753 6.711696 27 C 8.697513 9.604564 9.358080 8.135706 7.051840 28 C 10.080754 10.987749 10.716411 9.471828 8.412625 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109837 10.189424 9.146391 7.884612 32 H 7.953403 8.405618 8.137959 7.374157 6.863339 33 H 9.106165 10.073652 10.139019 9.241061 8.182259 34 H 5.102334 5.998091 5.845656 4.729262 3.534884 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387496 6.404961 42 H 11.923435 12.918995 12.744598 11.533581 10.414947 43 H 11.065223 12.224278 12.324731 11.274515 10.011876 44 H 7.094933 8.253671 8.566948 7.790830 6.554466 45 H 5.426276 6.526776 6.825525 6.107149 4.917429 46 H 6.440459 7.428090 7.307356 6.150512 4.919917 47 H 6.779507 7.936376 8.091962 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194596 7.204503 33 H 3.176284 3.711894 4.125813 4.112261 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340582 9.143444 10.514090 11.166328 10.527671 38 H 10.055278 10.628583 12.014146 12.850211 12.390122 39 H 8.143777 8.172669 9.454023 10.591815 10.577439 40 H 5.892800 6.116270 7.454030 8.466879 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150630 8.408827 9.278447 5.630695 6.818246 38 H 11.044619 9.160884 10.911499 7.021582 8.942627 39 H 9.440468 7.427893 9.520348 5.018675 8.083987 40 H 7.126362 6.498537 7.599657 2.751392 5.630533 41 H 3.369672 5.279338 4.275046 3.172778 4.523959 42 H 3.390752 7.975469 4.879328 6.933501 6.066878 43 H 2.136528 7.992443 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272327 2.645040 3.063049 47 H 4.425813 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750241 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803426 10.084950 7.322862 5.424635 42 H 11.096204 12.249367 13.921529 11.566298 9.484656 43 H 9.735222 11.177729 13.144239 11.542877 9.235236 44 H 6.030008 7.106955 9.060919 8.305973 6.113304 45 H 4.832906 5.529053 7.345045 6.678281 4.606712 46 H 5.806806 6.876032 8.452959 6.377236 4.041462 47 H 5.372143 6.964930 8.865009 7.546057 5.158716 48 H 6.702957 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771736 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528249749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000023 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3102 766. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3642 726. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000040 0.000000818 0.000000300 2 9 0.000000294 0.000001144 0.000000713 3 9 -0.000000540 0.000000289 -0.000000151 4 8 -0.000000200 -0.000000055 -0.000000133 5 7 0.000000768 -0.000000011 0.000000235 6 7 0.000000930 -0.000000723 0.000000169 7 7 0.000000925 -0.000000517 0.000000267 8 7 -0.000000325 0.000000087 -0.000000041 9 7 -0.000000404 -0.000002098 -0.000001189 10 6 0.000000996 -0.000000915 0.000000259 11 6 0.000001074 -0.000000111 0.000000426 12 6 0.000000448 0.000000097 0.000000415 13 6 0.000000081 0.000000359 0.000000118 14 6 -0.000000221 0.000000720 0.000000228 15 6 -0.000000657 0.000000803 0.000000001 16 6 -0.000000021 0.000000498 0.000000097 17 6 0.000000030 0.000000313 0.000000190 18 6 -0.000000108 -0.000000024 -0.000000071 19 6 -0.000000330 -0.000001776 -0.000000983 20 6 -0.000000201 -0.000000468 -0.000000244 21 6 0.000000020 -0.000000609 -0.000000317 22 6 -0.000000021 -0.000001040 -0.000000533 23 6 -0.000000370 -0.000001268 -0.000000781 24 6 -0.000000481 -0.000001174 -0.000000806 25 6 -0.000000390 -0.000000784 -0.000000529 26 6 -0.000000048 0.000000532 0.000000243 27 6 -0.000000273 0.000000334 -0.000000008 28 6 -0.000000271 0.000000444 0.000000106 29 6 -0.000000185 0.000000904 0.000000307 30 6 0.000000058 0.000001112 0.000000483 31 6 0.000000159 0.000000892 0.000000537 32 1 0.000001109 -0.000001194 0.000000033 33 1 0.000001000 0.000000139 0.000000649 34 1 -0.000000178 -0.000000154 -0.000000157 35 1 -0.000000062 0.000000974 0.000000426 36 1 0.000000074 0.000000346 0.000000216 37 1 0.000000167 -0.000000382 -0.000000100 38 1 0.000000083 -0.000001149 -0.000000504 39 1 -0.000000651 -0.000001388 -0.000000973 40 1 -0.000000560 -0.000000624 -0.000000604 41 1 -0.000000374 0.000000010 -0.000000223 42 1 -0.000000210 0.000001012 0.000000354 43 1 0.000000173 0.000001408 0.000000751 44 1 0.000000689 0.000000498 0.000000554 45 1 0.000000572 0.000000065 0.000000378 46 1 -0.000000893 0.000000552 -0.000000226 47 1 -0.000000875 0.000001088 0.000000045 48 1 -0.000000761 0.000001025 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000033 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= 4.55D-12 DEPred=-1.84D-11 R=-2.48D-01 Trust test=-2.48D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.04552046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.623712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979819 6.699718 2 9 0 -1.992311 10.817542 2.789942 3 9 0 2.392332 9.343757 -0.040612 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110673 11.215308 5.090258 6 7 0 2.126700 10.941888 5.936916 7 7 0 2.679279 12.653631 4.564464 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199169 11.971752 10 6 0 3.039802 11.829206 5.581818 11 6 0 1.457595 12.233517 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344853 4.380028 15 6 0 -1.370217 7.119797 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277726 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110648 6.362399 10.063649 22 6 0 0.819976 5.786436 10.912739 23 6 0 2.016238 5.273098 10.389649 24 6 0 2.265776 5.345109 9.011977 25 6 0 1.325314 5.920483 8.171768 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284087 1.975300 28 6 0 1.303907 9.708463 0.660227 29 6 0 0.340399 10.492299 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998000 11.886377 6.081035 33 1 0 0.798194 12.634444 3.524740 34 1 0 0.897263 7.979434 5.330464 35 1 0 -2.210774 8.980015 4.144359 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020716 6.775721 10.485749 38 1 0 0.630774 5.739093 11.979698 39 1 0 3.190644 4.948022 8.607391 40 1 0 1.513746 5.969305 7.105194 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941930 11.087652 4.836918 45 1 0 -0.251066 10.115326 6.147009 46 1 0 -0.490821 6.496987 3.635828 47 1 0 -2.265866 6.520277 3.637770 48 1 0 -1.371840 7.427833 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928093 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447373 3.883063 5.609918 2.853087 0.000000 6 N 5.940215 5.185091 6.193176 3.086292 1.350519 7 N 7.633301 5.323900 5.678409 4.517555 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385851 9 N 9.349135 12.699271 13.139704 9.010132 10.180086 10 C 7.220184 5.842962 6.181294 4.074881 2.083277 11 C 6.595758 4.016522 5.282766 3.829022 1.345632 12 C 4.088674 3.015227 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715513 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976481 5.928273 18 C 2.543190 6.359242 8.774849 4.071425 5.348609 19 C 8.188743 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747996 6.061515 21 C 4.699172 8.734744 10.828181 6.070644 7.055279 22 C 6.073735 9.959961 11.623371 6.957529 7.966081 23 C 6.764583 10.225697 11.202770 6.762266 8.013329 24 C 6.297176 9.316252 9.897201 5.605887 7.153557 25 C 4.981849 7.996991 8.961056 4.468056 6.130003 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008384 6.917914 6.820385 4.797006 3.125481 33 H 6.775792 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257887 10.605625 6.040244 6.851770 37 H 4.423352 8.746757 11.359929 6.573335 7.305072 38 H 6.769947 10.822330 12.672196 7.978541 8.813831 39 H 7.122431 9.754845 9.733845 5.794108 7.481669 40 H 4.926475 7.376939 7.951188 3.621257 5.634090 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150115 2.316543 6.160258 3.362021 2.072114 45 H 3.497713 3.846420 6.772705 2.720713 2.044753 46 H 4.208350 4.651579 5.471096 2.631255 5.190635 47 H 3.463418 4.388636 6.572773 3.946066 5.962721 48 H 4.611393 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196314 11.292817 7.632421 0.000000 10 C 1.321811 1.358183 5.751517 9.978813 0.000000 11 C 2.203509 1.322465 5.677504 11.358562 2.087323 12 C 2.435166 3.603377 3.376510 10.048978 3.474087 13 C 3.297621 4.423127 2.970255 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172086 10.364843 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040683 8.045465 2.306748 7.760499 7.356300 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263176 10.416542 6.486573 1.163234 9.130114 20 C 5.645799 7.885285 2.462908 5.393072 6.872484 21 C 6.558000 8.809332 3.732671 4.832399 7.739388 22 C 7.283201 9.534987 4.877863 3.510335 8.358314 23 C 7.209314 9.425745 5.089824 2.592202 8.194234 24 C 6.387431 8.565387 4.252133 3.510752 7.376220 25 C 5.554393 7.757650 2.871246 4.833405 6.675351 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395691 4.503187 5.181388 11.507773 4.786469 28 C 5.481038 5.080229 6.530861 12.820565 5.633200 29 C 6.173674 5.529224 7.207713 13.914087 6.303700 30 C 5.914327 5.426687 6.690327 13.789432 6.206284 31 C 4.907492 4.872130 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372883 9.687484 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264266 5.060677 1.905897 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910971 8.933554 3.350827 7.717498 8.209984 37 H 6.924959 9.126961 4.073589 5.635911 8.128595 38 H 8.113081 10.343737 5.835922 3.493380 9.155641 39 H 6.647544 8.716832 4.891954 3.494457 7.518480 40 H 5.144625 7.245273 2.525595 5.647240 6.244034 41 H 4.187488 4.578698 4.923092 10.697839 4.595472 42 H 7.121458 6.255960 8.280707 14.914977 7.129191 43 H 6.711339 6.091823 7.452587 14.704128 6.973311 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767281 9.223271 3.753217 46 H 5.648324 6.986856 2.989969 9.638034 6.684664 47 H 6.643143 7.932922 3.470415 10.546624 7.753332 48 H 6.086296 6.954977 4.179104 11.326743 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481239 17 C 7.214747 4.789590 4.817586 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396080 8.971878 8.927517 8.919751 9.263264 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388045 6.411979 6.528072 6.146230 6.768953 22 C 9.270431 7.492051 7.594607 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934184 24 C 8.395117 6.839696 6.597519 6.598951 6.872902 25 C 7.416456 5.641257 5.342360 5.236998 5.562459 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417116 2.666546 1.923658 2.469574 3.064858 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626626 6.565112 6.820522 6.312857 7.046651 38 H 10.105393 8.352782 8.556142 8.275191 8.863439 39 H 8.648278 7.296835 6.938612 7.074619 7.214774 40 H 6.871325 5.155314 4.626811 4.613650 4.791255 41 H 4.049918 3.829037 2.726348 3.862652 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227577 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028467 2.502826 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097204 31 C 4.534456 6.863058 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076887 8.932430 7.177199 33 H 5.731346 7.622687 7.225765 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741363 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787875 8.672030 13.626737 9.876211 44 H 3.379325 5.139142 5.008471 9.884916 6.130421 45 H 2.556995 3.927562 3.540471 8.132492 4.485901 46 H 2.766967 4.795896 4.187356 8.573590 5.083718 47 H 2.690369 4.482038 4.395355 9.436023 5.582101 48 H 3.436368 5.706806 5.403094 10.241337 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036083 9.076929 9.030518 7.921766 6.711709 27 C 8.697504 9.604557 9.358083 8.135720 7.051854 28 C 10.080746 10.987742 10.716414 9.471841 8.412639 29 C 10.846382 11.853059 11.707766 10.517477 9.376832 30 C 10.332220 11.439079 11.456817 10.361081 9.131164 31 C 8.978942 10.109829 10.189426 9.146402 7.884623 32 H 7.953398 8.405622 8.137997 7.374227 6.863403 33 H 9.106144 10.073640 10.139034 9.241103 8.182297 34 H 5.102326 5.998084 5.845658 4.729275 3.534900 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932168 4.252798 5.275735 5.289113 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246780 9.039200 8.661639 7.387511 6.404977 42 H 11.923426 12.918989 12.744601 11.533594 10.414959 43 H 11.065213 12.224270 12.324733 11.274526 10.011887 44 H 7.094911 8.253654 8.566949 7.790848 6.554484 45 H 5.426255 6.526760 6.825528 6.107168 4.917451 46 H 6.440460 7.428089 7.307349 6.150498 4.919904 47 H 6.779514 7.936380 8.091956 7.127335 5.814935 48 H 7.831840 8.934885 8.934865 7.822090 6.539880 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194578 7.204487 33 H 3.176298 3.711919 4.125838 4.112279 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340563 9.143426 10.514073 11.166310 10.527651 38 H 10.055265 10.628571 12.014134 12.850199 12.390109 39 H 8.143799 8.172692 9.454046 10.591836 10.577459 40 H 5.892824 6.116296 7.454054 8.466902 8.313155 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993953 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861265 8.764085 8.543511 5.214778 5.207965 37 H 9.150610 8.408795 9.278401 5.630678 6.818238 38 H 11.044605 9.160870 10.911472 7.021571 8.942623 39 H 9.440488 7.427992 9.520411 5.018696 8.083992 40 H 7.126384 6.498628 7.599719 2.751424 5.630538 41 H 3.369672 5.279329 4.275073 3.172779 4.523959 42 H 3.390752 7.975450 4.879345 6.933501 6.066877 43 H 2.136528 7.992427 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672528 3.645167 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312117 0.000000 38 H 4.712109 2.456400 0.000000 39 H 6.303042 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803410 10.084939 7.322886 5.424663 42 H 11.096203 12.249349 13.921517 11.566319 9.484678 43 H 9.735217 11.177709 13.144226 11.542896 9.235256 44 H 6.029993 7.106916 9.060894 8.306003 6.113337 45 H 4.832896 5.529013 7.345020 6.678313 4.606752 46 H 5.806810 6.876038 8.452960 6.377218 4.041439 47 H 5.372151 6.964946 8.865018 7.546033 5.158688 48 H 6.702962 8.111827 9.923884 8.087064 5.702577 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053972 4.766584 4.410882 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524818542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000014 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2368 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2368 1276. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000036 0.000000778 0.000000427 2 9 0.000000334 0.000001142 0.000000692 3 9 -0.000000511 0.000000268 -0.000000156 4 8 -0.000000137 -0.000000076 -0.000000118 5 7 0.000000736 -0.000000353 0.000000435 6 7 0.000000682 -0.000000497 0.000000073 7 7 0.000001339 -0.000000575 0.000000419 8 7 -0.000000142 0.000000096 -0.000000123 9 7 -0.000000404 -0.000002096 -0.000001195 10 6 0.000001035 -0.000000790 0.000000103 11 6 0.000000870 -0.000000207 0.000000500 12 6 0.000000600 0.000000269 0.000000354 13 6 -0.000000021 0.000000316 0.000000194 14 6 -0.000000203 0.000000677 0.000000195 15 6 -0.000000732 0.000000869 0.000000019 16 6 -0.000000173 0.000000458 0.000000196 17 6 -0.000000076 0.000000350 0.000000149 18 6 -0.000000145 0.000000008 -0.000000120 19 6 -0.000000373 -0.000001729 -0.000001013 20 6 -0.000000162 -0.000000470 -0.000000337 21 6 -0.000000041 -0.000000624 -0.000000263 22 6 -0.000000081 -0.000001049 -0.000000507 23 6 -0.000000230 -0.000001351 -0.000000746 24 6 -0.000000450 -0.000001159 -0.000000760 25 6 -0.000000413 -0.000000713 -0.000000597 26 6 -0.000000043 0.000000519 0.000000210 27 6 -0.000000250 0.000000296 0.000000013 28 6 -0.000000337 0.000000519 0.000000025 29 6 -0.000000149 0.000000872 0.000000331 30 6 0.000000051 0.000001092 0.000000571 31 6 0.000000081 0.000000933 0.000000448 32 1 0.000001088 -0.000001216 0.000000025 33 1 0.000000937 0.000000213 0.000000549 34 1 -0.000000182 -0.000000151 -0.000000168 35 1 -0.000000037 0.000000990 0.000000433 36 1 0.000000038 0.000000366 0.000000171 37 1 0.000000178 -0.000000432 -0.000000095 38 1 0.000000057 -0.000001162 -0.000000490 39 1 -0.000000633 -0.000001365 -0.000000990 40 1 -0.000000532 -0.000000619 -0.000000570 41 1 -0.000000379 -0.000000003 -0.000000191 42 1 -0.000000212 0.000001014 0.000000356 43 1 0.000000183 0.000001408 0.000000746 44 1 0.000000686 0.000000483 0.000000623 45 1 0.000000582 0.000000064 0.000000311 46 1 -0.000000854 0.000000545 -0.000000209 47 1 -0.000000854 0.000001083 0.000000032 48 1 -0.000000758 0.000001011 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000031 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= -2.05D-11 DEPred=-8.62D-12 R= 2.37D+00 Trust test= 2.37D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.87133174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00001 -0.00001 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00000 -0.00000 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00001 -0.00001 -1.13757 D37 0.97682 -0.00000 0.00000 -0.00000 -0.00000 0.97682 D38 3.09100 0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07122 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02611 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D47 -1.08139 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.002773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090260 6 7 0 2.126698 10.941880 5.936929 7 7 0 2.679305 12.653603 4.564463 8 7 0 -0.489482 7.380063 6.492418 9 7 0 3.766431 4.199191 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457618 12.233499 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119803 3.456186 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819963 5.786411 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265796 5.345152 9.011982 25 6 0 1.325331 5.920522 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886353 6.081052 33 1 0 0.798228 12.634424 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980023 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020746 6.775661 10.485742 38 1 0 0.630749 5.739042 11.979690 39 1 0 3.190677 4.948095 8.607399 40 1 0 1.513774 5.969367 7.105201 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447383 3.883069 5.609921 2.853082 0.000000 6 N 5.940216 5.185097 6.193193 3.086294 1.350519 7 N 7.633311 5.323911 5.678403 4.517541 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180067 10 C 7.220188 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829008 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747995 6.061507 21 C 4.699171 8.734755 10.828188 6.070654 7.055294 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764583 10.225696 11.202767 6.762264 8.013314 24 C 6.297177 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996982 8.961043 4.468041 6.129966 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106990 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746778 11.359945 6.573353 7.305109 38 H 6.769946 10.822344 12.672207 7.978553 8.813852 39 H 7.122434 9.754827 9.733823 5.794085 7.481613 40 H 4.926479 7.376921 7.951164 3.621225 5.634030 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160255 3.362021 2.072115 45 H 3.497722 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631255 5.190633 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203509 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130079 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558009 8.809344 3.732674 4.832399 7.739396 22 C 7.283204 9.534990 4.877865 3.510335 8.358314 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387383 8.565330 4.252131 3.510752 7.376161 25 C 5.554346 7.757597 2.871243 4.833405 6.675295 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481053 5.080226 6.530860 12.820560 5.633211 29 C 6.173689 5.529227 7.207712 13.914083 6.303713 30 C 5.914338 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687437 1.081956 33 H 3.232378 2.149389 6.170390 12.301044 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924990 9.127000 4.073595 5.635910 8.128629 38 H 8.113097 10.343758 5.835925 3.493380 9.155657 39 H 6.647475 8.716748 4.891951 3.494457 7.518394 40 H 5.144553 7.245194 2.525590 5.647239 6.243952 41 H 4.187501 4.578687 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711351 6.091836 7.452587 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672451 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971872 8.927514 8.919752 9.263271 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270439 7.492064 7.594614 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395072 6.839675 6.597507 6.598949 6.872912 25 C 7.416413 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671580 37 H 8.626667 6.565146 6.820542 6.312863 7.046646 38 H 10.105416 8.352803 8.556155 8.275195 8.863438 39 H 8.648211 7.296802 6.938592 7.074615 7.214788 40 H 6.871258 5.155274 4.626785 4.613645 4.791272 41 H 4.049902 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076873 8.932386 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573600 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706803 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697513 9.604563 9.358080 8.135707 7.051840 28 C 10.080754 10.987748 10.716411 9.471828 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953402 8.405617 8.137959 7.374158 6.863341 33 H 9.106164 10.073651 10.139018 9.241062 8.182260 34 H 5.102334 5.998090 5.845656 4.729262 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923434 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224277 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790831 6.554467 45 H 5.426275 6.526776 6.825525 6.107149 4.917430 46 H 6.440459 7.428091 7.307357 6.150512 4.919917 47 H 6.779507 7.936377 8.091963 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194595 7.204503 33 H 3.176285 3.711895 4.125814 4.112262 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340581 9.143443 10.514089 11.166327 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172670 9.454024 10.591815 10.577440 40 H 5.892801 6.116271 7.454031 8.466880 8.313135 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150629 8.408825 9.278445 5.630694 6.818245 38 H 11.044618 9.160883 10.911497 7.021582 8.942627 39 H 9.440469 7.427896 9.520349 5.018675 8.083987 40 H 7.126363 6.498539 7.599658 2.751393 5.630533 41 H 3.369672 5.279338 4.275046 3.172778 4.523959 42 H 3.390752 7.975469 4.879329 6.933501 6.066878 43 H 2.136528 7.992443 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272328 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061888 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084950 7.322863 5.424636 42 H 11.096204 12.249367 13.921528 11.566299 9.484657 43 H 9.735222 11.177728 13.144239 11.542878 9.235237 44 H 6.030008 7.106954 9.060918 8.305974 6.113305 45 H 4.832906 5.529051 7.345044 6.678282 4.606713 46 H 5.806806 6.876033 8.452959 6.377236 4.041461 47 H 5.372143 6.964931 8.865009 7.546056 5.158716 48 H 6.702957 8.111825 9.923884 8.087077 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766586 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528087623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3054 2558. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1618 1399. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000048 0.000000819 0.000000319 2 9 0.000000305 0.000001140 0.000000711 3 9 -0.000000533 0.000000284 -0.000000152 4 8 -0.000000194 -0.000000058 -0.000000125 5 7 0.000000820 -0.000000021 0.000000253 6 7 0.000000886 -0.000000720 0.000000183 7 7 0.000000939 -0.000000538 0.000000275 8 7 -0.000000283 0.000000075 -0.000000022 9 7 -0.000000394 -0.000002105 -0.000001181 10 6 0.000001000 -0.000000907 0.000000240 11 6 0.000001006 -0.000000106 0.000000403 12 6 0.000000470 0.000000132 0.000000403 13 6 0.000000069 0.000000336 0.000000136 14 6 -0.000000210 0.000000708 0.000000217 15 6 -0.000000676 0.000000814 -0.000000001 16 6 -0.000000048 0.000000500 0.000000129 17 6 0.000000037 0.000000322 0.000000160 18 6 -0.000000104 -0.000000026 -0.000000077 19 6 -0.000000339 -0.000001766 -0.000000990 20 6 -0.000000199 -0.000000461 -0.000000272 21 6 0.000000012 -0.000000610 -0.000000313 22 6 -0.000000037 -0.000001036 -0.000000530 23 6 -0.000000351 -0.000001280 -0.000000781 24 6 -0.000000481 -0.000001167 -0.000000806 25 6 -0.000000394 -0.000000774 -0.000000539 26 6 -0.000000051 0.000000534 0.000000234 27 6 -0.000000265 0.000000326 -0.000000004 28 6 -0.000000284 0.000000460 0.000000093 29 6 -0.000000181 0.000000899 0.000000311 30 6 0.000000059 0.000001108 0.000000499 31 6 0.000000145 0.000000900 0.000000521 32 1 0.000001125 -0.000001200 0.000000047 33 1 0.000001003 0.000000143 0.000000651 34 1 -0.000000187 -0.000000146 -0.000000168 35 1 -0.000000059 0.000000981 0.000000425 36 1 0.000000064 0.000000348 0.000000212 37 1 0.000000168 -0.000000391 -0.000000099 38 1 0.000000078 -0.000001149 -0.000000502 39 1 -0.000000649 -0.000001387 -0.000000978 40 1 -0.000000556 -0.000000627 -0.000000593 41 1 -0.000000379 0.000000010 -0.000000218 42 1 -0.000000210 0.000001013 0.000000353 43 1 0.000000174 0.000001408 0.000000750 44 1 0.000000689 0.000000492 0.000000568 45 1 0.000000575 0.000000067 0.000000366 46 1 -0.000000884 0.000000551 -0.000000222 47 1 -0.000000870 0.000001087 0.000000042 48 1 -0.000000760 0.000001020 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000027 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 5.14D-11 DEPred=-8.00D-12 R=-6.42D+00 Trust test=-6.42D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.29718219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14613 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 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-0.00217 D11 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 -0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00001 0.00001 2.58366 D16 0.54527 0.00000 0.00000 0.00001 0.00001 0.54528 D17 1.55609 0.00000 0.00000 0.00001 0.00001 1.55611 D18 -0.59004 0.00000 0.00000 0.00001 0.00001 -0.59003 D19 -2.62842 0.00000 0.00000 0.00001 0.00001 -2.62841 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D29 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0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.393211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343755 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090258 6 7 0 2.126700 10.941887 5.936918 7 7 0 2.679283 12.653627 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971753 10 6 0 3.039804 11.829203 5.581819 11 6 0 1.457599 12.233514 4.281789 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277724 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681219 11.261765 20 6 0 0.123520 6.433291 8.681887 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819974 5.786431 10.912738 23 6 0 2.016239 5.273100 10.389649 24 6 0 2.265780 5.345117 9.011978 25 6 0 1.325317 5.920491 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081037 33 1 0 0.798199 12.634441 3.524737 34 1 0 0.897262 7.979434 5.330464 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070149 8.961173 37 1 0 -1.020722 6.775709 10.485748 38 1 0 0.630769 5.739083 11.979696 39 1 0 3.190650 4.948036 8.607393 40 1 0 1.513751 5.969317 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087653 4.836917 45 1 0 -0.251066 10.115326 6.147008 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447375 3.883064 5.609918 2.853086 0.000000 6 N 5.940215 5.185092 6.193179 3.086292 1.350519 7 N 7.633303 5.323901 5.678408 4.517552 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139703 9.010132 10.180084 10 C 7.220185 5.842963 6.181296 4.074880 2.083277 11 C 6.595761 4.016524 5.282764 3.829020 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240494 7.975552 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828182 6.070647 7.055283 22 C 6.073735 9.959963 11.623372 6.957531 7.966083 23 C 6.764583 10.225697 11.202770 6.762266 8.013327 24 C 6.297176 9.316251 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008384 6.917915 6.820388 4.797005 3.125481 33 H 6.775796 3.409984 5.107014 4.323309 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851771 37 H 4.423352 8.746761 11.359932 6.573339 7.305080 38 H 6.769947 10.822333 12.672198 7.978543 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481659 40 H 4.926476 7.376936 7.951183 3.621251 5.634080 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374775 2.555546 4.510125 5.769686 5.443067 44 H 4.150119 2.316543 6.160258 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572772 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196310 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358559 2.087324 12 C 2.435166 3.603377 3.376510 10.048977 3.474087 13 C 3.297621 4.423126 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364844 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040683 8.045466 2.306748 7.760499 7.356301 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387423 8.565378 4.252132 3.510752 7.376210 25 C 5.554385 7.757641 2.871245 4.833405 6.675342 26 C 4.022034 4.382244 4.426713 11.344538 4.658217 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173677 5.529224 7.207713 13.914087 6.303702 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301064 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933556 3.350827 7.717498 8.209984 37 H 6.924966 9.126969 4.073590 5.635911 8.128603 38 H 8.113085 10.343743 5.835922 3.493380 9.155646 39 H 6.647531 8.716817 4.891954 3.494457 7.518465 40 H 5.144612 7.245259 2.525594 5.647240 6.244019 41 H 4.187490 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129194 43 H 6.711341 6.091825 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767281 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638035 6.684663 47 H 6.643143 7.932921 3.470416 10.546626 7.753332 48 H 6.086297 6.954977 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885111 23 C 9.277144 7.683348 7.628590 7.543234 7.934185 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416449 5.641253 5.342358 5.236998 5.562461 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753824 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770057 4.655052 29 C 4.715409 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131747 5.747480 5.876875 4.951728 5.671583 37 H 8.626634 6.565119 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648266 7.296829 6.938609 7.074618 7.214777 40 H 6.871313 5.155306 4.626806 4.613649 4.791258 41 H 4.049915 3.829037 2.726348 3.862651 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788826 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779102 7.959118 7.076885 8.932424 7.177196 33 H 5.731346 7.622689 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139144 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030517 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846384 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439081 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884621 32 H 7.953400 8.405623 8.137992 7.374215 6.863393 33 H 9.106149 10.073643 10.139032 9.241096 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246782 9.039202 8.661638 7.387509 6.404974 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790845 6.554481 45 H 5.426259 6.526764 6.825528 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150500 4.919906 47 H 6.779512 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433245 7.194581 7.204489 33 H 3.176296 3.711915 4.125835 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454042 10.591832 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764085 8.543514 5.214778 5.207965 37 H 9.150613 8.408802 9.278409 5.630681 6.818240 38 H 11.044608 9.160875 10.911477 7.021573 8.942624 39 H 9.440484 7.427975 9.520401 5.018692 8.083991 40 H 7.126380 6.498612 7.599709 2.751418 5.630537 41 H 3.369672 5.279331 4.275069 3.172779 4.523959 42 H 3.390752 7.975453 4.879343 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672530 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645036 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511968 48 H 3.061890 7.887106 5.750250 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803413 10.084942 7.322882 5.424658 42 H 11.096203 12.249353 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144229 11.542893 9.235252 44 H 6.029996 7.106923 9.060899 8.305998 6.113331 45 H 4.832898 5.529021 7.345025 6.678307 4.606745 46 H 5.806809 6.876037 8.452960 6.377221 4.041443 47 H 5.372149 6.964943 8.865016 7.546037 5.158693 48 H 6.702960 8.111826 9.923883 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494477 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525157898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1110 586. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2421 2241. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000041 0.000000780 0.000000400 2 9 0.000000333 0.000001143 0.000000693 3 9 -0.000000514 0.000000270 -0.000000156 4 8 -0.000000152 -0.000000071 -0.000000122 5 7 0.000000758 -0.000000251 0.000000365 6 7 0.000000726 -0.000000532 0.000000119 7 7 0.000001219 -0.000000546 0.000000325 8 7 -0.000000159 0.000000092 -0.000000104 9 7 -0.000000357 -0.000002126 -0.000001152 10 6 0.000001023 -0.000000855 0.000000168 11 6 0.000000915 -0.000000194 0.000000500 12 6 0.000000568 0.000000228 0.000000357 13 6 -0.000000005 0.000000325 0.000000183 14 6 -0.000000197 0.000000681 0.000000196 15 6 -0.000000722 0.000000858 0.000000018 16 6 -0.000000195 0.000000472 0.000000169 17 6 -0.000000050 0.000000344 0.000000143 18 6 -0.000000140 -0.000000001 -0.000000094 19 6 -0.000000569 -0.000001608 -0.000001191 20 6 -0.000000180 -0.000000457 -0.000000355 21 6 -0.000000007 -0.000000646 -0.000000215 22 6 0.000000042 -0.000001101 -0.000000552 23 6 -0.000000192 -0.000001372 -0.000000702 24 6 -0.000000471 -0.000001168 -0.000000631 25 6 -0.000000362 -0.000000746 -0.000000569 26 6 -0.000000036 0.000000516 0.000000217 27 6 -0.000000256 0.000000300 0.000000016 28 6 -0.000000328 0.000000507 0.000000036 29 6 -0.000000149 0.000000875 0.000000325 30 6 0.000000047 0.000001097 0.000000564 31 6 0.000000085 0.000000928 0.000000461 32 1 0.000001106 -0.000001207 0.000000032 33 1 0.000000969 0.000000190 0.000000584 34 1 -0.000000174 -0.000000153 -0.000000165 35 1 -0.000000040 0.000000989 0.000000435 36 1 0.000000034 0.000000360 0.000000186 37 1 0.000000156 -0.000000429 -0.000000097 38 1 0.000000044 -0.000001160 -0.000000523 39 1 -0.000000657 -0.000001344 -0.000000994 40 1 -0.000000534 -0.000000608 -0.000000587 41 1 -0.000000382 -0.000000001 -0.000000196 42 1 -0.000000211 0.000001015 0.000000355 43 1 0.000000182 0.000001409 0.000000746 44 1 0.000000686 0.000000488 0.000000619 45 1 0.000000580 0.000000064 0.000000320 46 1 -0.000000861 0.000000548 -0.000000211 47 1 -0.000000856 0.000001083 0.000000034 48 1 -0.000000758 0.000001013 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000037 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 2.73D-11 DEPred=-5.39D-12 R=-5.06D+00 Trust test=-5.06D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.75006920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -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=-1.184672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699717 2 9 0 -1.992311 10.817551 2.789944 3 9 0 2.392319 9.343743 -0.040619 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110684 11.215300 5.090258 6 7 0 2.126700 10.941880 5.936930 7 7 0 2.679311 12.653598 4.564458 8 7 0 -0.489483 7.380065 6.492420 9 7 0 3.766431 4.199194 11.971754 10 6 0 3.039816 11.829183 5.581827 11 6 0 1.457624 12.233495 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370232 7.119806 3.456188 16 6 0 -1.475518 7.895927 5.810565 17 6 0 -2.183675 7.277716 8.054574 18 6 0 -0.864122 7.030264 7.772279 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110671 6.362355 10.063643 22 6 0 0.819956 5.786397 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265803 5.345168 9.011985 25 6 0 1.325338 5.920537 8.171775 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284080 1.975296 28 6 0 1.303897 9.708455 0.660223 29 6 0 0.340392 10.492295 0.044439 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998010 11.886349 6.081051 33 1 0 0.798235 12.634419 3.524718 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980027 4.144366 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020760 6.775633 10.485740 38 1 0 0.630736 5.739017 11.979687 39 1 0 3.190690 4.948123 8.607404 40 1 0 1.513787 5.969393 7.105206 41 1 0 1.961270 8.671025 2.422525 42 1 0 0.463671 10.805037 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941921 11.087662 4.836915 45 1 0 -0.251066 10.115331 6.147007 46 1 0 -0.490836 6.496993 3.635825 47 1 0 -2.265881 6.520288 3.637774 48 1 0 -1.371858 7.427843 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447387 3.883069 5.609921 2.853082 0.000000 6 N 5.940219 5.185097 6.193196 3.086296 1.350519 7 N 7.633316 5.323911 5.678401 4.517538 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180065 10 C 7.220191 5.842971 6.181307 4.074874 2.083277 11 C 6.595777 4.016532 5.282751 3.829005 1.345632 12 C 4.088689 3.015227 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932420 4.269136 17 C 1.714591 6.346919 9.525772 4.976484 5.928283 18 C 2.543190 6.359246 8.774848 4.071426 5.348609 19 C 8.188744 11.582808 12.240490 7.975549 9.180422 20 C 3.982807 7.642870 9.471024 4.747996 6.061509 21 C 4.699171 8.734760 10.828192 6.070659 7.055306 22 C 6.073734 9.959973 11.623380 6.957541 7.966099 23 C 6.764584 10.225696 11.202767 6.762264 8.013314 24 C 6.297178 9.316239 9.897183 5.605869 7.153509 25 C 4.981852 7.996978 8.961038 4.468035 6.129954 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714081 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008387 6.917924 6.820406 4.797002 3.125481 33 H 6.775817 3.409993 5.106984 4.323289 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040247 6.851782 37 H 4.423350 8.746787 11.359953 6.573363 7.305129 38 H 6.769945 10.822351 12.672213 7.978560 8.813868 39 H 7.122435 9.754821 9.733815 5.794076 7.481594 40 H 4.926480 7.376913 7.951155 3.621212 5.634008 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150138 2.316543 6.160255 3.362021 2.072115 45 H 3.497726 3.846417 6.772706 2.720715 2.044752 46 H 4.208342 4.651577 5.471089 2.631256 5.190632 47 H 3.463404 4.388636 6.572770 3.946067 5.962721 48 H 4.611385 3.467148 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447359 0.000000 9 N 9.196284 11.292777 7.632421 0.000000 10 C 1.321811 1.358183 5.751502 9.978771 0.000000 11 C 2.203509 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474086 13 C 3.297625 4.423121 2.970253 10.011172 4.295849 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040683 8.045474 2.306748 7.760500 7.356302 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263149 10.416505 6.486573 1.163234 9.130076 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558022 8.809357 3.732675 4.832399 7.739409 22 C 7.283214 9.535001 4.877866 3.510335 8.358325 23 C 7.209290 9.425714 5.089825 2.592202 8.194201 24 C 6.387370 8.565315 4.252130 3.510752 7.376145 25 C 5.554332 7.757583 2.871242 4.833405 6.675280 26 C 4.022044 4.382242 4.426712 11.344535 4.658224 27 C 4.395707 4.503180 5.181386 11.507768 4.786477 28 C 5.481056 5.080225 6.530860 12.820560 5.633213 29 C 6.173691 5.529227 7.207712 13.914083 6.303715 30 C 5.914340 5.426695 6.690327 13.789428 6.206298 31 C 4.907503 4.872136 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687433 1.081956 33 H 3.232378 2.149389 6.170389 12.301041 3.147187 34 H 3.264262 5.060658 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947666 6.144324 36 H 6.910973 8.933567 3.350827 7.717501 8.209988 37 H 6.925012 9.127024 4.073597 5.635910 8.128653 38 H 8.113114 10.343776 5.835926 3.493380 9.155676 39 H 6.647453 8.716723 4.891949 3.494457 7.518368 40 H 5.144527 7.245166 2.525587 5.647239 6.243923 41 H 4.187504 4.578684 4.923089 10.697834 4.595477 42 H 7.121476 6.255965 8.280706 14.914972 7.129208 43 H 6.711352 6.091836 7.452588 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526081 4.187406 2.767279 9.223266 3.753214 46 H 5.648327 6.986843 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546634 7.753330 48 H 6.086303 6.954972 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214761 4.789602 4.817591 3.915574 4.672449 18 C 6.681893 4.387864 4.269908 3.670713 4.346585 19 C 10.396054 8.971871 8.927514 8.919752 9.263272 20 C 7.401562 5.369090 5.282514 4.933461 5.478187 21 C 8.388073 6.412007 6.528088 6.146235 6.768950 22 C 9.270449 7.492072 7.594619 7.344523 7.885111 23 C 9.277126 7.683344 7.628588 7.543235 7.934192 24 C 8.395060 6.839668 6.597502 6.598949 6.872915 25 C 7.416401 5.641227 5.342341 5.236995 5.562473 26 C 3.319586 2.518513 1.525002 2.538038 2.997855 27 C 3.753812 3.588187 2.534659 3.622758 3.664213 28 C 4.417594 4.729976 3.809727 4.770056 4.655050 29 C 4.715405 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081053 2.858480 3.602578 4.874222 5.926036 34 H 4.417099 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131762 5.747492 5.876879 4.951727 5.671577 37 H 8.626689 6.565163 6.820552 6.312867 7.046644 38 H 10.105432 8.352815 8.556162 8.275197 8.863436 39 H 8.648189 7.296789 6.938584 7.074614 7.214793 40 H 6.871234 5.155257 4.626774 4.613643 4.791278 41 H 4.049899 3.829037 2.726348 3.862650 3.817544 42 H 5.548066 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716418 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092718 4.227578 2.788825 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171189 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616156 11.491182 7.769879 32 H 6.779096 7.959116 7.076874 8.932382 7.177176 33 H 5.731349 7.622706 7.225770 11.308410 8.093553 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741355 2.729880 4.583012 2.163436 38 H 6.866341 5.069026 4.648033 2.675585 3.408045 39 H 6.187516 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035372 2.687914 4.592330 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379334 5.139161 5.008482 9.884912 6.130427 45 H 2.556997 3.927575 3.540478 8.132488 4.485904 46 H 2.766967 4.795891 4.187358 8.573601 5.083723 47 H 2.690367 4.482027 4.395353 9.436032 5.582104 48 H 3.436368 5.706801 5.403095 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036098 9.076941 9.030516 7.921750 6.711691 27 C 8.697517 9.604568 9.358080 8.135703 7.051835 28 C 10.080759 10.987753 10.716411 9.471824 8.412621 29 C 10.846396 11.853070 11.707764 10.517461 9.376816 30 C 10.332235 11.439090 11.456815 10.361066 9.131149 31 C 8.978957 10.109841 10.189425 9.146387 7.884608 32 H 7.953416 8.405629 8.137956 7.374141 6.863324 33 H 9.106176 10.073661 10.139018 9.241051 8.182248 34 H 5.102339 5.998094 5.845656 4.729258 3.534879 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932161 4.252795 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246792 9.039210 8.661635 7.387492 6.404957 42 H 11.923439 12.918999 12.744598 11.533578 10.414943 43 H 11.065228 12.224282 12.324731 11.274512 10.011873 44 H 7.094942 8.253678 8.566949 7.790824 6.554460 45 H 5.426286 6.526784 6.825526 6.107142 4.917421 46 H 6.440458 7.428090 7.307358 6.150516 4.919922 47 H 6.779503 7.936373 8.091963 7.127356 5.814957 48 H 7.831839 8.934887 8.934873 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194598 7.204505 33 H 3.176281 3.711889 4.125808 4.112257 3.624209 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340591 9.143452 10.514098 11.166336 10.527679 38 H 10.055285 10.628589 12.014152 12.850218 12.390128 39 H 8.143770 8.172661 9.454016 10.591808 10.577433 40 H 5.892791 6.116261 7.454022 8.466871 8.313126 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653333 4.731677 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926181 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044008 4.993935 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861271 8.764084 8.543535 5.214780 5.207965 37 H 9.150638 8.408850 9.278466 5.630702 6.818249 38 H 11.044625 9.160903 10.911513 7.021588 8.942629 39 H 9.440461 7.427867 9.520329 5.018668 8.083985 40 H 7.126354 6.498509 7.599636 2.751380 5.630530 41 H 3.369672 5.279341 4.275040 3.172778 4.523958 42 H 3.390752 7.975472 4.879324 6.933501 6.066878 43 H 2.136528 7.992445 4.119444 6.556798 4.579393 44 H 2.813769 5.156423 2.672538 3.645167 2.555729 45 H 4.109713 4.603858 3.784605 2.558796 3.023236 46 H 4.246722 7.427923 6.272324 2.645041 3.063049 47 H 4.425812 8.602357 6.839897 3.872952 2.511969 48 H 3.061887 7.887110 5.750238 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312096 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303054 4.960268 4.307108 0.000000 40 H 4.764327 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803434 10.084956 7.322854 5.424625 42 H 11.096205 12.249375 13.921535 11.566292 9.484649 43 H 9.735223 11.177737 13.144246 11.542871 9.235229 44 H 6.030013 7.106971 9.060930 8.305962 6.113291 45 H 4.832911 5.529070 7.345057 6.678269 4.606696 46 H 5.806804 6.876030 8.452957 6.377243 4.041470 47 H 5.372139 6.964924 8.865004 7.546065 5.158726 48 H 6.702955 8.111823 9.923882 8.087081 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771736 0.000000 46 H 3.494472 6.390173 6.053967 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528124926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3144 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2128 321. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000041 0.000000812 0.000000331 2 9 0.000000294 0.000001143 0.000000716 3 9 -0.000000537 0.000000288 -0.000000150 4 8 -0.000000173 -0.000000063 -0.000000133 5 7 0.000000698 -0.000000129 0.000000282 6 7 0.000000922 -0.000000695 0.000000159 7 7 0.000001037 -0.000000588 0.000000396 8 7 -0.000000294 0.000000098 -0.000000090 9 7 -0.000000436 -0.000002076 -0.000001219 10 6 0.000001007 -0.000000808 0.000000152 11 6 0.000001077 -0.000000084 0.000000429 12 6 0.000000459 0.000000124 0.000000410 13 6 0.000000050 0.000000347 0.000000131 14 6 -0.000000216 0.000000727 0.000000237 15 6 -0.000000669 0.000000809 0.000000002 16 6 0.000000000 0.000000472 0.000000139 17 6 -0.000000007 0.000000321 0.000000175 18 6 -0.000000131 -0.000000018 -0.000000067 19 6 -0.000000190 -0.000001861 -0.000000854 20 6 -0.000000181 -0.000000477 -0.000000232 21 6 -0.000000027 -0.000000587 -0.000000341 22 6 -0.000000118 -0.000000999 -0.000000508 23 6 -0.000000366 -0.000001273 -0.000000786 24 6 -0.000000471 -0.000001163 -0.000000906 25 6 -0.000000416 -0.000000759 -0.000000574 26 6 -0.000000064 0.000000540 0.000000239 27 6 -0.000000258 0.000000328 -0.000000016 28 6 -0.000000281 0.000000457 0.000000097 29 6 -0.000000188 0.000000902 0.000000315 30 6 0.000000070 0.000001105 0.000000484 31 6 0.000000155 0.000000898 0.000000523 32 1 0.000001084 -0.000001208 0.000000029 33 1 0.000000954 0.000000160 0.000000606 34 1 -0.000000190 -0.000000153 -0.000000154 35 1 -0.000000058 0.000000976 0.000000422 36 1 0.000000084 0.000000352 0.000000202 37 1 0.000000187 -0.000000387 -0.000000104 38 1 0.000000085 -0.000001147 -0.000000475 39 1 -0.000000631 -0.000001404 -0.000000979 40 1 -0.000000564 -0.000000631 -0.000000586 41 1 -0.000000371 0.000000008 -0.000000218 42 1 -0.000000210 0.000001012 0.000000356 43 1 0.000000173 0.000001407 0.000000753 44 1 0.000000689 0.000000499 0.000000555 45 1 0.000000580 0.000000065 0.000000369 46 1 -0.000000886 0.000000550 -0.000000224 47 1 -0.000000872 0.000001088 0.000000043 48 1 -0.000000760 0.000001023 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000034 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -5.91D-11 DEPred=-1.18D-11 R= 4.99D+00 Trust test= 4.99D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.48617631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 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2.09536 A59 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 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0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.086471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979816 6.699717 2 9 0 -1.992311 10.817544 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936918 7 7 0 2.679285 12.653625 4.564464 8 7 0 -0.489480 7.380059 6.492418 9 7 0 3.766422 4.199174 11.971753 10 6 0 3.039805 11.829201 5.581819 11 6 0 1.457600 12.233513 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981144 4.681221 11.261765 20 6 0 0.123520 6.433291 8.681887 21 6 0 -0.110652 6.362392 10.063648 22 6 0 0.819973 5.786430 10.912738 23 6 0 2.016239 5.273101 10.389649 24 6 0 2.265781 5.345119 9.011979 25 6 0 1.325318 5.920493 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436038 2.100111 32 1 0 3.998002 11.886371 6.081038 33 1 0 0.798201 12.634440 3.524737 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210775 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020724 6.775706 10.485747 38 1 0 0.630767 5.739080 11.979696 39 1 0 3.190652 4.948040 8.607393 40 1 0 1.513753 5.969321 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941928 11.087654 4.836917 45 1 0 -0.251066 10.115327 6.147008 46 1 0 -0.490824 6.496988 3.635827 47 1 0 -2.265869 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883065 5.609919 2.853086 0.000000 6 N 5.940216 5.185092 6.193180 3.086292 1.350519 7 N 7.633304 5.323902 5.678409 4.517552 2.192204 8 N 2.556038 5.270970 7.405500 2.759833 4.385849 9 N 9.349135 12.699270 13.139703 9.010132 10.180082 10 C 7.220186 5.842964 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282764 3.829020 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240494 7.975552 9.180437 20 C 3.982807 7.642868 9.471026 4.747996 6.061513 21 C 4.699172 8.734747 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202770 6.762266 8.013326 24 C 6.297176 9.316250 9.897198 5.605884 7.153548 25 C 4.981850 7.996989 8.961053 4.468053 6.129994 26 C 5.268144 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844373 3.617332 2.353043 4.949958 5.155224 30 C 6.932237 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917916 6.820389 4.797005 3.125481 33 H 6.775797 3.409985 5.107013 4.323308 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746762 11.359933 6.573340 7.305081 38 H 6.769947 10.822334 12.672199 7.978544 8.813837 39 H 7.122432 9.754841 9.733841 5.794102 7.481655 40 H 4.926476 7.376935 7.951182 3.621249 5.634076 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150121 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447370 0.000000 9 N 9.196308 11.292809 7.632421 0.000000 10 C 1.321811 1.358183 5.751514 9.978804 0.000000 11 C 2.203509 1.322465 5.677502 11.358557 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040683 8.045467 2.306748 7.760499 7.356301 18 C 5.254934 7.380242 1.378678 6.862403 6.562661 19 C 8.263171 10.416535 6.486573 1.163234 9.130107 20 C 5.645796 7.885282 2.462908 5.393072 6.872480 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534988 4.877864 3.510335 8.358315 23 C 7.209309 9.425739 5.089825 2.592202 8.194228 24 C 6.387420 8.565374 4.252132 3.510752 7.376207 25 C 5.554382 7.757638 2.871245 4.833405 6.675338 26 C 4.022034 4.382244 4.426713 11.344538 4.658218 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481041 5.080229 6.530861 12.820565 5.633202 29 C 6.173677 5.529225 7.207713 13.914087 6.303702 30 C 5.914329 5.426689 6.690327 13.789431 6.206287 31 C 4.907493 4.872132 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372879 9.687474 1.081956 33 H 3.232378 2.149389 6.170395 12.301062 3.147187 34 H 3.264265 5.060674 1.905897 8.162669 4.412978 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933557 3.350827 7.717498 8.209985 37 H 6.924968 9.126971 4.073591 5.635911 8.128605 38 H 8.113086 10.343743 5.835922 3.493380 9.155646 39 H 6.647527 8.716812 4.891954 3.494457 7.518459 40 H 5.144607 7.245254 2.525593 5.647240 6.244014 41 H 4.187490 4.578697 4.923092 10.697839 4.595473 42 H 7.121461 6.255962 8.280707 14.914976 7.129195 43 H 6.711342 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986855 2.989971 9.638037 6.684663 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396075 8.971876 8.927517 8.919751 9.263266 20 C 7.401568 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411984 6.528075 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344520 7.885112 23 C 9.277143 7.683347 7.628590 7.543234 7.934186 24 C 8.395107 6.839691 6.597516 6.598951 6.872905 25 C 7.416446 5.641252 5.342357 5.236998 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753824 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614696 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081054 2.858479 3.602588 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626636 6.565120 6.820527 6.312858 7.046650 38 H 10.105399 8.352787 8.556146 8.275192 8.863439 39 H 8.648262 7.296827 6.938608 7.074618 7.214778 40 H 6.871309 5.155304 4.626804 4.613649 4.791260 41 H 4.049915 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.223000 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944613 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992589 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616154 11.491184 7.769878 32 H 6.779102 7.959119 7.076884 8.932421 7.177195 33 H 5.731347 7.622690 7.225766 11.308428 8.093556 34 H 2.422300 4.171969 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379327 5.139146 5.008474 9.884915 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030517 7.921763 6.711706 27 C 8.697507 9.604559 9.358083 8.135717 7.051851 28 C 10.080748 10.987744 10.716413 9.471839 8.412636 29 C 10.846385 11.853061 11.707766 10.517474 9.376829 30 C 10.332223 11.439081 11.456816 10.361078 9.131162 31 C 8.978944 10.109831 10.189426 9.146400 7.884621 32 H 7.953400 8.405623 8.137989 7.374211 6.863389 33 H 9.106149 10.073643 10.139031 9.241093 8.182289 34 H 5.102328 5.998086 5.845658 4.729272 3.534896 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289115 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246783 9.039202 8.661638 7.387508 6.404974 42 H 11.923428 12.918991 12.744600 11.533591 10.414956 43 H 11.065215 12.224272 12.324732 11.274523 10.011885 44 H 7.094916 8.253658 8.566949 7.790843 6.554479 45 H 5.426260 6.526764 6.825527 6.107164 4.917446 46 H 6.440460 7.428090 7.307351 6.150502 4.919907 47 H 6.779513 7.936379 8.091958 7.127340 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626023 5.614250 6.433245 7.194582 7.204490 33 H 3.176296 3.711915 4.125834 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514077 11.166314 10.527656 38 H 10.055269 10.628574 12.014137 12.850202 12.390112 39 H 8.143794 8.172687 9.454041 10.591831 10.577455 40 H 5.892819 6.116291 7.454049 8.466897 8.313150 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653338 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044017 4.993950 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861267 8.764085 8.543515 5.214778 5.207965 37 H 9.150614 8.408804 9.278411 5.630682 6.818240 38 H 11.044609 9.160875 10.911478 7.021574 8.942624 39 H 9.440483 7.427969 9.520397 5.018691 8.083991 40 H 7.126379 6.498607 7.599705 2.751417 5.630537 41 H 3.369672 5.279331 4.275069 3.172779 4.523959 42 H 3.390752 7.975454 4.879343 6.933501 6.066877 43 H 2.136528 7.992430 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672530 3.645167 2.555726 45 H 4.109714 4.603861 3.784601 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645037 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511967 48 H 3.061889 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322881 5.424657 42 H 11.096203 12.249353 13.921520 11.566315 9.484673 43 H 9.735219 11.177714 13.144229 11.542892 9.235251 44 H 6.029997 7.106925 9.060900 8.305996 6.113329 45 H 4.832899 5.529023 7.345026 6.678305 4.606742 46 H 5.806809 6.876037 8.452960 6.377223 4.041445 47 H 5.372149 6.964942 8.865016 7.546040 5.158695 48 H 6.702960 8.111826 9.923884 8.087068 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494477 6.390178 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525169559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000018 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3495 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1332 709. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000036 0.000000798 0.000000414 2 9 0.000000346 0.000001138 0.000000685 3 9 -0.000000498 0.000000263 -0.000000164 4 8 -0.000000167 -0.000000071 -0.000000104 5 7 0.000000954 -0.000000284 0.000000485 6 7 0.000000527 -0.000000461 -0.000000044 7 7 0.000001357 -0.000000428 0.000000276 8 7 -0.000000194 0.000000081 -0.000000024 9 7 -0.000000419 -0.000002089 -0.000001209 10 6 0.000001023 -0.000000965 0.000000269 11 6 0.000000646 -0.000000354 0.000000516 12 6 0.000000667 0.000000339 0.000000361 13 6 -0.000000010 0.000000330 0.000000187 14 6 -0.000000200 0.000000670 0.000000155 15 6 -0.000000734 0.000000868 0.000000011 16 6 -0.000000104 0.000000438 0.000000237 17 6 -0.000000010 0.000000336 0.000000155 18 6 -0.000000080 0.000000020 -0.000000220 19 6 -0.000000287 -0.000001778 -0.000000934 20 6 -0.000000188 -0.000000458 -0.000000367 21 6 -0.000000021 -0.000000631 -0.000000283 22 6 -0.000000121 -0.000001033 -0.000000488 23 6 -0.000000285 -0.000001316 -0.000000803 24 6 -0.000000454 -0.000001145 -0.000000807 25 6 -0.000000435 -0.000000706 -0.000000576 26 6 -0.000000037 0.000000511 0.000000202 27 6 -0.000000277 0.000000301 0.000000042 28 6 -0.000000336 0.000000515 0.000000034 29 6 -0.000000149 0.000000876 0.000000319 30 6 0.000000034 0.000001097 0.000000591 31 6 0.000000096 0.000000914 0.000000460 32 1 0.000001149 -0.000001194 0.000000042 33 1 0.000000984 0.000000217 0.000000570 34 1 -0.000000176 -0.000000145 -0.000000184 35 1 -0.000000044 0.000000993 0.000000434 36 1 0.000000017 0.000000361 0.000000182 37 1 0.000000169 -0.000000445 -0.000000087 38 1 0.000000059 -0.000001176 -0.000000488 39 1 -0.000000623 -0.000001361 -0.000000981 40 1 -0.000000522 -0.000000617 -0.000000555 41 1 -0.000000384 -0.000000000 -0.000000196 42 1 -0.000000211 0.000001016 0.000000350 43 1 0.000000183 0.000001410 0.000000742 44 1 0.000000688 0.000000464 0.000000635 45 1 0.000000574 0.000000066 0.000000286 46 1 -0.000000855 0.000000547 -0.000000208 47 1 -0.000000857 0.000001080 0.000000032 48 1 -0.000000758 0.000001008 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000046 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= 2.18D-11 DEPred=-1.09D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.93995258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 -0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20480 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09002 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11671 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55339 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58366 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00002 -0.00002 1.55609 D18 -0.59003 -0.00000 0.00000 -0.00002 -0.00002 -0.59005 D19 -2.62841 -0.00000 0.00000 -0.00002 -0.00002 -2.62843 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00001 0.00001 -3.12394 D28 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D30 0.93067 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00001 -0.00001 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00001 -0.00001 -1.10994 D35 1.00423 -0.00000 0.00000 -0.00001 -0.00001 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00001 -0.00001 -1.13758 D37 0.97682 -0.00000 0.00000 -0.00001 -0.00001 0.97682 D38 3.09100 -0.00000 0.00000 -0.00001 -0.00001 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07121 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D47 -1.08139 -0.00000 0.00000 -0.00000 -0.00000 -1.08139 D48 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 0.00000 0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00000 0.00000 -2.10950 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00853 0.00000 0.00000 -0.00000 -0.00000 1.00853 D55 3.10335 -0.00000 0.00000 -0.00000 -0.00000 3.10335 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13114 -0.00000 0.00000 -0.00000 -0.00000 -1.13114 D58 0.96368 -0.00000 0.00000 -0.00000 -0.00000 0.96368 D59 3.05349 -0.00000 0.00000 -0.00000 -0.00000 3.05349 D60 3.08752 0.00000 0.00000 -0.00000 -0.00000 3.08752 D61 -1.10084 0.00000 0.00000 -0.00000 -0.00000 -1.10084 D62 0.98896 0.00000 0.00000 -0.00000 -0.00000 0.98896 D63 2.36278 0.00000 0.00000 0.00001 0.00001 2.36279 D64 -0.80735 0.00000 0.00000 0.00001 0.00001 -0.80734 D65 -1.76915 0.00000 0.00000 0.00001 0.00001 -1.76913 D66 1.34391 0.00000 0.00000 0.00001 0.00001 1.34392 D67 0.30246 0.00000 0.00000 0.00001 0.00001 0.30248 D68 -2.86767 0.00000 0.00000 0.00001 0.00001 -2.86766 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D71 3.10396 -0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D73 2.86932 0.00000 0.00000 0.00004 0.00004 2.86936 D74 -0.27332 0.00000 0.00000 0.00004 0.00004 -0.27328 D75 -0.28798 0.00000 0.00000 0.00004 0.00004 -0.28794 D76 2.85257 0.00000 0.00000 0.00004 0.00004 2.85261 D77 3.13068 0.00000 0.00000 0.00000 0.00000 3.13068 D78 -0.02943 0.00000 0.00000 0.00000 0.00000 -0.02942 D79 -0.00988 -0.00000 0.00000 0.00000 0.00000 -0.00988 D80 3.11320 0.00000 0.00000 0.00000 0.00000 3.11320 D81 -3.13382 -0.00000 0.00000 -0.00000 -0.00000 -3.13382 D82 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D83 0.00675 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D84 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.641348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965501 7.979808 6.699717 2 9 0 -1.992311 10.817553 2.789944 3 9 0 2.392316 9.343740 -0.040621 4 8 0 1.083735 8.428030 4.481592 5 7 0 1.110686 11.215298 5.090259 6 7 0 2.126700 10.941877 5.936933 7 7 0 2.679319 12.653590 4.564460 8 7 0 -0.489483 7.380067 6.492420 9 7 0 3.766434 4.199201 11.971756 10 6 0 3.039819 11.829176 5.581831 11 6 0 1.457631 12.233490 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053060 9.196332 4.183065 14 6 0 -1.352620 8.344862 4.380031 15 6 0 -1.370235 7.119808 3.456188 16 6 0 -1.475519 7.895927 5.810566 17 6 0 -2.183676 7.277713 8.054572 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981153 4.681242 11.261767 20 6 0 0.123519 6.433294 8.681887 21 6 0 -0.110676 6.362347 10.063642 22 6 0 0.819953 5.786391 10.912733 23 6 0 2.016245 5.273116 10.389651 24 6 0 2.265809 5.345181 9.011986 25 6 0 1.325342 5.920548 8.171777 26 6 0 0.072411 9.645730 2.731194 27 6 0 1.188933 9.284079 1.975295 28 6 0 1.303895 9.708453 0.660222 29 6 0 0.340390 10.492294 0.044438 30 6 0 -0.778142 10.860163 0.785751 31 6 0 -0.891004 10.436042 2.100111 32 1 0 3.998013 11.886340 6.081057 33 1 0 0.798245 12.634415 3.524716 34 1 0 0.897257 7.979437 5.330463 35 1 0 -2.210779 8.980029 4.144367 36 1 0 -2.733870 7.070132 8.961167 37 1 0 -1.020768 6.775617 10.485738 38 1 0 0.630729 5.739004 11.979685 39 1 0 3.190700 4.948143 8.607406 40 1 0 1.513795 5.969410 7.105208 41 1 0 1.961267 8.671023 2.422524 42 1 0 0.463669 10.805036 -0.986295 43 1 0 -1.564410 11.471550 0.356839 44 1 0 -0.941919 11.087665 4.836913 45 1 0 -0.251067 10.115332 6.147006 46 1 0 -0.490840 6.496994 3.635824 47 1 0 -2.265885 6.520291 3.637775 48 1 0 -1.371862 7.427845 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928105 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447390 3.883071 5.609923 2.853080 0.000000 6 N 5.940219 5.185099 6.193201 3.086295 1.350518 7 N 7.633319 5.323915 5.678402 4.517534 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385840 9 N 9.349136 12.699268 13.139698 9.010128 10.180059 10 C 7.220192 5.842974 6.181311 4.074872 2.083277 11 C 6.595781 4.016535 5.282749 3.829001 1.345632 12 C 4.088693 3.015227 5.833949 2.422634 1.446395 13 C 4.036803 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715502 3.808435 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346920 9.525772 4.976484 5.928284 18 C 2.543190 6.359247 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180416 20 C 3.982807 7.642870 9.471024 4.747996 6.061506 21 C 4.699170 8.734763 10.828194 6.070662 7.055309 22 C 6.073734 9.959975 11.623382 6.957543 7.966100 23 C 6.764584 10.225696 11.202767 6.762264 8.013309 24 C 6.297179 9.316236 9.897180 5.605865 7.153498 25 C 4.981853 7.996975 8.961035 4.468031 6.129944 26 C 5.268148 2.374805 3.627136 2.359971 3.017738 27 C 6.424999 3.624294 2.348533 2.650549 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844376 3.617332 2.353043 4.949958 5.155230 30 C 6.932242 2.343675 3.610296 4.800115 4.714084 31 C 5.611862 1.354363 4.068912 3.688246 3.681710 32 H 8.008387 6.917927 6.820412 4.797000 3.125481 33 H 6.775823 3.409997 5.106978 4.323285 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251776 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040247 6.851784 37 H 4.423349 8.746792 11.359957 6.573368 7.305138 38 H 6.769944 10.822354 12.672217 7.978564 8.813873 39 H 7.122435 9.754816 9.733810 5.794070 7.481578 40 H 4.926481 7.376908 7.951149 3.621204 5.633991 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877832 4.504662 2.597954 5.994367 6.124660 43 H 7.374783 2.555546 4.510125 5.769686 5.443075 44 H 4.150144 2.316542 6.160254 3.362021 2.072115 45 H 3.497729 3.846415 6.772707 2.720716 2.044752 46 H 4.208340 4.651576 5.471087 2.631256 5.190632 47 H 3.463400 4.388635 6.572769 3.946068 5.962720 48 H 4.611383 3.467147 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454151 6.447355 0.000000 9 N 9.196276 11.292765 7.632421 0.000000 10 C 1.321811 1.358183 5.751497 9.978759 0.000000 11 C 2.203508 1.322465 5.677490 11.358525 2.087324 12 C 2.435165 3.603377 3.376508 10.048968 3.474086 13 C 3.297625 4.423120 2.970253 10.011171 4.295848 14 C 4.612384 5.903870 2.477503 10.051144 5.733958 15 C 5.743767 6.946215 3.172092 10.364855 6.793017 16 C 4.719084 6.438230 1.305107 8.894050 5.992582 17 C 6.040682 8.045475 2.306748 7.760501 7.356301 18 C 5.254924 7.380235 1.378678 6.862404 6.562650 19 C 8.263141 10.416495 6.486574 1.163234 9.130064 20 C 5.645780 7.885265 2.462908 5.393073 6.872459 21 C 6.558023 8.809359 3.732676 4.832399 7.739410 22 C 7.283214 9.535000 4.877867 3.510335 8.358323 23 C 7.209282 9.425705 5.089825 2.592202 8.194191 24 C 6.387356 8.565298 4.252130 3.510752 7.376127 25 C 5.554318 7.757567 2.871241 4.833405 6.675263 26 C 4.022046 4.382243 4.426712 11.344535 4.658226 27 C 4.395711 4.503180 5.181386 11.507768 4.786480 28 C 5.481060 5.080226 6.530860 12.820560 5.633217 29 C 6.173696 5.529230 7.207712 13.914083 6.303720 30 C 5.914344 5.426699 6.690327 13.789427 6.206303 31 C 4.907505 4.872140 5.365872 12.571367 5.432731 32 H 2.101094 2.151207 6.372859 9.687418 1.081956 33 H 3.232378 2.149389 6.170387 12.301035 3.147187 34 H 3.264259 5.060654 1.905895 8.162667 4.412964 35 H 5.086832 6.130627 3.322061 10.947667 6.144324 36 H 6.910972 8.933569 3.350827 7.717502 8.209988 37 H 6.925019 9.127033 4.073599 5.635910 8.128661 38 H 8.113117 10.343780 5.835927 3.493380 9.155679 39 H 6.647433 8.716699 4.891949 3.494457 7.518343 40 H 5.144506 7.245144 2.525586 5.647239 6.243899 41 H 4.187507 4.578682 4.923089 10.697834 4.595478 42 H 7.121481 6.255968 8.280706 14.914972 7.129214 43 H 6.711356 6.091841 7.452588 14.704124 6.973332 44 H 3.263084 3.954708 4.085545 10.978410 4.118128 45 H 2.526080 4.187406 2.767278 9.223266 3.753214 46 H 5.648327 6.986841 2.989977 9.638049 6.684658 47 H 6.643143 7.932915 3.470421 10.546638 7.753329 48 H 6.086304 6.954972 4.179110 11.326755 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214763 4.789605 4.817592 3.915573 4.672447 18 C 6.681892 4.387865 4.269909 3.670713 4.346585 19 C 10.396047 8.971870 8.927514 8.919753 9.263274 20 C 7.401559 5.369090 5.282514 4.933462 5.478188 21 C 8.388077 6.412012 6.528091 6.146236 6.768950 22 C 9.270451 7.492075 7.594621 7.344524 7.885112 23 C 9.277120 7.683343 7.628588 7.543236 7.934194 24 C 8.395047 6.839663 6.597499 6.598948 6.872919 25 C 7.416388 5.641221 5.342338 5.236995 5.562476 26 C 3.319586 2.518513 1.525002 2.538038 2.997854 27 C 3.753810 3.588187 2.534659 3.622758 3.664213 28 C 4.417593 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090299 4.354601 5.125925 5.093126 30 C 4.371147 4.400294 3.851730 4.424434 4.633796 31 C 3.675131 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638134 7.643812 33 H 1.081053 2.858480 3.602577 4.874222 5.926035 34 H 4.417094 2.666544 1.923657 2.469575 3.064864 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131766 5.747495 5.876881 4.951727 5.671576 37 H 8.626698 6.565172 6.820557 6.312868 7.046642 38 H 10.105437 8.352821 8.556166 8.275199 8.863436 39 H 8.648170 7.296780 6.938579 7.074613 7.214798 40 H 6.871215 5.155247 4.626767 4.613642 4.791283 41 H 4.049895 3.829037 2.726348 3.862650 3.817544 42 H 5.548068 6.138614 5.438495 6.176473 6.056382 43 H 5.011831 5.081148 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810762 4.223002 45 H 3.299289 1.091271 2.177346 2.733163 4.179259 46 H 6.092715 4.227578 2.788825 2.170513 1.092475 47 H 6.849814 4.710395 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764153 2.486931 3.718283 1.402677 26 C 3.865285 6.247863 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549788 10.518399 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553128 12.906216 9.546101 30 C 5.875525 8.224673 7.967878 12.730212 9.097205 31 C 4.534458 6.863064 6.616156 11.491182 7.769879 32 H 6.779093 7.959113 7.076868 8.932368 7.177168 33 H 5.731350 7.622710 7.225770 11.308404 8.093551 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741353 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634032 2.675963 3.408639 40 H 3.784648 4.035374 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521972 8.787882 8.672033 13.626734 9.876212 44 H 3.379336 5.139166 5.008485 9.884912 6.130428 45 H 2.556997 3.927578 3.540479 8.132488 4.485905 46 H 2.766967 4.795889 4.187358 8.573605 5.083724 47 H 2.690367 4.482025 4.395353 9.436035 5.582105 48 H 3.436368 5.706800 5.403095 10.241348 6.526056 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036101 9.076943 9.030515 7.921747 6.711688 27 C 8.697520 9.604570 9.358080 8.135700 7.051832 28 C 10.080761 10.987755 10.716411 9.471822 8.412618 29 C 10.846398 11.853072 11.707764 10.517458 9.376813 30 C 10.332237 11.439092 11.456815 10.361063 9.131146 31 C 8.978960 10.109843 10.189424 9.146385 7.884605 32 H 7.953414 8.405625 8.137944 7.374120 6.863305 33 H 9.106180 10.073663 10.139013 9.241040 8.182238 34 H 5.102341 5.998096 5.845656 4.729255 3.534876 35 H 6.804447 8.074369 8.403125 7.546236 6.171273 36 H 2.932159 4.252793 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246795 9.039212 8.661635 7.387489 6.404953 42 H 11.923442 12.919001 12.744598 11.533575 10.414940 43 H 11.065230 12.224284 12.324731 11.274509 10.011870 44 H 7.094948 8.253683 8.566949 7.790820 6.554455 45 H 5.426292 6.526788 6.825526 6.107137 4.917416 46 H 6.440458 7.428091 7.307361 6.150521 4.919926 47 H 6.779501 7.936373 8.091966 7.127361 5.814962 48 H 7.831839 8.934887 8.934875 7.822106 6.539895 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626034 5.614265 6.433267 7.194604 7.204510 33 H 3.176278 3.711885 4.125804 4.112255 3.624210 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340595 9.143456 10.514102 11.166341 10.527684 38 H 10.055288 10.628592 12.014156 12.850221 12.390132 39 H 8.143765 8.172656 9.454011 10.591803 10.577428 40 H 5.892785 6.116255 7.454016 8.466866 8.313121 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324176 3.653332 4.731675 5.436121 5.219455 47 H 4.007230 4.726323 5.636801 5.956638 5.402029 48 H 2.666369 3.192232 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044004 4.993931 0.000000 35 H 2.835623 7.123658 4.774173 3.473888 0.000000 36 H 7.861272 8.764082 8.543540 5.214780 5.207965 37 H 9.150643 8.408856 9.278477 5.630707 6.818250 38 H 11.044629 9.160904 10.911520 7.021591 8.942630 39 H 9.440457 7.427838 9.520313 5.018663 8.083984 40 H 7.126349 6.498483 7.599620 2.751372 5.630529 41 H 3.369672 5.279343 4.275034 3.172778 4.523959 42 H 3.390752 7.975479 4.879323 6.933501 6.066879 43 H 2.136528 7.992451 4.119446 6.556798 4.579393 44 H 2.813768 5.156423 2.672539 3.645167 2.555730 45 H 4.109712 4.603857 3.784605 2.558797 3.023235 46 H 4.246721 7.427921 6.272321 2.645042 3.063049 47 H 4.425812 8.602356 6.839897 3.872953 2.511969 48 H 3.061886 7.887111 5.750237 3.741000 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312092 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303055 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959176 2.472164 0.000000 41 H 8.207376 8.803438 10.084960 7.322849 5.424618 42 H 11.096205 12.249380 13.921539 11.566287 9.484643 43 H 9.735224 11.177742 13.144249 11.542866 9.235225 44 H 6.030019 7.106981 9.060937 8.305954 6.113282 45 H 4.832914 5.529080 7.345064 6.678261 4.606686 46 H 5.806802 6.876029 8.452957 6.377249 4.041476 47 H 5.372136 6.964919 8.865002 7.546072 5.158734 48 H 6.702953 8.111822 9.923883 8.087085 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771736 0.000000 46 H 3.494471 6.390172 6.053966 4.766586 4.410884 47 H 4.896049 6.869609 5.980934 4.904256 4.824941 48 H 3.557451 5.127817 4.538181 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528707966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000021 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3014 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1110 586. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 0.000000809 0.000000309 2 9 0.000000285 0.000001146 0.000000720 3 9 -0.000000545 0.000000293 -0.000000146 4 8 -0.000000174 -0.000000063 -0.000000141 5 7 0.000000673 -0.000000066 0.000000219 6 7 0.000001001 -0.000000757 0.000000244 7 7 0.000000923 -0.000000628 0.000000384 8 7 -0.000000307 0.000000095 -0.000000086 9 7 -0.000000411 -0.000002091 -0.000001197 10 6 0.000001014 -0.000000774 0.000000129 11 6 0.000001182 -0.000000001 0.000000399 12 6 0.000000398 0.000000070 0.000000411 13 6 0.000000056 0.000000327 0.000000116 14 6 -0.000000218 0.000000733 0.000000244 15 6 -0.000000660 0.000000806 0.000000006 16 6 -0.000000032 0.000000506 0.000000062 17 6 0.000000003 0.000000317 0.000000183 18 6 -0.000000134 -0.000000038 0.000000005 19 6 -0.000000276 -0.000001812 -0.000000933 20 6 -0.000000182 -0.000000481 -0.000000215 21 6 0.000000007 -0.000000597 -0.000000354 22 6 -0.000000071 -0.000001017 -0.000000524 23 6 -0.000000382 -0.000001263 -0.000000793 24 6 -0.000000470 -0.000001175 -0.000000855 25 6 -0.000000420 -0.000000769 -0.000000533 26 6 -0.000000055 0.000000542 0.000000251 27 6 -0.000000251 0.000000331 -0.000000027 28 6 -0.000000274 0.000000449 0.000000105 29 6 -0.000000183 0.000000903 0.000000314 30 6 0.000000071 0.000001110 0.000000469 31 6 0.000000150 0.000000901 0.000000530 32 1 0.000001069 -0.000001211 0.000000025 33 1 0.000000975 0.000000134 0.000000641 34 1 -0.000000184 -0.000000155 -0.000000149 35 1 -0.000000060 0.000000974 0.000000426 36 1 0.000000089 0.000000350 0.000000203 37 1 0.000000185 -0.000000379 -0.000000100 38 1 0.000000094 -0.000001143 -0.000000490 39 1 -0.000000644 -0.000001405 -0.000000972 40 1 -0.000000561 -0.000000635 -0.000000605 41 1 -0.000000370 0.000000009 -0.000000220 42 1 -0.000000210 0.000001011 0.000000358 43 1 0.000000173 0.000001407 0.000000754 44 1 0.000000685 0.000000508 0.000000545 45 1 0.000000576 0.000000061 0.000000396 46 1 -0.000000889 0.000000549 -0.000000226 47 1 -0.000000871 0.000001091 0.000000045 48 1 -0.000000759 0.000001027 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000044 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -2.77D-11 DEPred=-1.64D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.17301178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.817444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653627 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039805 11.829202 5.581819 11 6 0 1.457598 12.233515 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277722 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265780 5.345116 9.011978 25 6 0 1.325317 5.920490 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436038 2.100112 32 1 0 3.998002 11.886373 6.081036 33 1 0 0.798199 12.634442 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070146 8.961172 37 1 0 -1.020722 6.775711 10.485748 38 1 0 0.630769 5.739085 11.979697 39 1 0 3.190650 4.948035 8.607393 40 1 0 1.513751 5.969316 7.105195 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251066 10.115326 6.147009 46 1 0 -0.490823 6.496988 3.635827 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883064 5.609918 2.853086 0.000000 6 N 5.940217 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678410 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957531 7.966082 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316251 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107016 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746760 11.359932 6.573338 7.305078 38 H 6.769947 10.822332 12.672199 7.978543 8.813835 39 H 7.122432 9.754842 9.733843 5.794104 7.481659 40 H 4.926475 7.376936 7.951184 3.621252 5.634080 41 H 6.560886 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196309 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477503 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558002 8.809334 3.732672 4.832399 7.739390 22 C 7.283202 9.534988 4.877864 3.510335 8.358315 23 C 7.209310 9.425741 5.089825 2.592202 8.194229 24 C 6.387423 8.565378 4.252133 3.510752 7.376211 25 C 5.554385 7.757642 2.871245 4.833405 6.675342 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395692 4.503187 5.181388 11.507773 4.786470 28 C 5.481039 5.080230 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914088 6.303702 30 C 5.914328 5.426689 6.690327 13.789431 6.206286 31 C 4.907492 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209986 37 H 6.924965 9.126967 4.073590 5.635911 8.128602 38 H 8.113084 10.343741 5.835922 3.493380 9.155645 39 H 6.647531 8.716818 4.891954 3.494457 7.518465 40 H 5.144612 7.245260 2.525594 5.647240 6.244020 41 H 4.187489 4.578698 4.923092 10.697840 4.595472 42 H 7.121460 6.255962 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986856 2.989971 9.638037 6.684664 47 H 6.643143 7.932922 3.470417 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971877 8.927517 8.919752 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388048 6.411982 6.528074 6.146231 6.768953 22 C 9.270433 7.492053 7.594608 7.344519 7.885112 23 C 9.277144 7.683347 7.628590 7.543234 7.934186 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416449 5.641253 5.342358 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926047 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105397 8.352785 8.556145 8.275192 8.863440 39 H 8.648267 7.296830 6.938609 7.074619 7.214778 40 H 6.871314 5.155307 4.626806 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959120 7.076885 8.932423 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379327 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582103 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707767 10.517476 9.376830 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953400 8.405622 8.137991 7.374215 6.863393 33 H 9.106147 10.073642 10.139032 9.241096 8.182291 34 H 5.102327 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414958 43 H 11.065214 12.224271 12.324732 11.274524 10.011885 44 H 7.094914 8.253657 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440460 7.428090 7.307351 6.150502 4.919907 47 H 6.779513 7.936380 8.091958 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204489 33 H 3.176298 3.711917 4.125837 4.112278 3.624219 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766437 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527654 38 H 10.055268 10.628573 12.014137 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577457 40 H 5.892821 6.116293 7.454051 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993952 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764087 8.543515 5.214778 5.207965 37 H 9.150613 8.408801 9.278407 5.630681 6.818239 38 H 11.044608 9.160874 10.911476 7.021573 8.942623 39 H 9.440485 7.427976 9.520402 5.018692 8.083992 40 H 7.126380 6.498613 7.599710 2.751419 5.630538 41 H 3.369672 5.279330 4.275071 3.172779 4.523959 42 H 3.390752 7.975453 4.879344 6.933502 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750251 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803413 10.084942 7.322884 5.424659 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542894 9.235253 44 H 6.029997 7.106922 9.060898 8.305998 6.113332 45 H 4.832899 5.529019 7.345024 6.678308 4.606745 46 H 5.806809 6.876037 8.452961 6.377223 4.041444 47 H 5.372149 6.964943 8.865017 7.546039 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524769701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000023 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3347. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3347. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2818 2697. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000069 0.000000769 0.000000449 2 9 0.000000344 0.000001137 0.000000689 3 9 -0.000000505 0.000000264 -0.000000154 4 8 -0.000000128 -0.000000079 -0.000000112 5 7 0.000000737 -0.000000339 0.000000418 6 7 0.000000688 -0.000000526 0.000000140 7 7 0.000001310 -0.000000628 0.000000439 8 7 -0.000000075 0.000000080 -0.000000123 9 7 -0.000000394 -0.000002105 -0.000001186 10 6 0.000001039 -0.000000742 0.000000046 11 6 0.000000872 -0.000000160 0.000000467 12 6 0.000000604 0.000000275 0.000000334 13 6 -0.000000032 0.000000288 0.000000212 14 6 -0.000000191 0.000000653 0.000000188 15 6 -0.000000752 0.000000883 0.000000018 16 6 -0.000000264 0.000000486 0.000000199 17 6 -0.000000077 0.000000367 0.000000111 18 6 -0.000000164 0.000000000 -0.000000085 19 6 -0.000000408 -0.000001700 -0.000001044 20 6 -0.000000160 -0.000000458 -0.000000381 21 6 -0.000000036 -0.000000632 -0.000000237 22 6 -0.000000071 -0.000001054 -0.000000502 23 6 -0.000000215 -0.000001362 -0.000000747 24 6 -0.000000445 -0.000001163 -0.000000729 25 6 -0.000000405 -0.000000712 -0.000000599 26 6 -0.000000036 0.000000519 0.000000201 27 6 -0.000000238 0.000000287 0.000000013 28 6 -0.000000354 0.000000539 0.000000007 29 6 -0.000000138 0.000000861 0.000000338 30 6 0.000000051 0.000001088 0.000000588 31 6 0.000000057 0.000000950 0.000000427 32 1 0.000001093 -0.000001229 0.000000040 33 1 0.000000943 0.000000210 0.000000565 34 1 -0.000000187 -0.000000145 -0.000000176 35 1 -0.000000030 0.000000995 0.000000436 36 1 0.000000025 0.000000366 0.000000168 37 1 0.000000175 -0.000000436 -0.000000091 38 1 0.000000055 -0.000001159 -0.000000499 39 1 -0.000000642 -0.000001365 -0.000000993 40 1 -0.000000526 -0.000000626 -0.000000569 41 1 -0.000000386 -0.000000003 -0.000000183 42 1 -0.000000213 0.000001016 0.000000357 43 1 0.000000184 0.000001408 0.000000744 44 1 0.000000688 0.000000481 0.000000639 45 1 0.000000584 0.000000064 0.000000310 46 1 -0.000000844 0.000000543 -0.000000206 47 1 -0.000000847 0.000001082 0.000000028 48 1 -0.000000756 0.000001006 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000033 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= 1.00D-11 DEPred=-1.82D-11 R=-5.50D-01 Trust test=-5.50D-01 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.00687582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -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=-8.408196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979810 6.699716 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392321 9.343746 -0.040618 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110682 11.215300 5.090259 6 7 0 2.126699 10.941879 5.936930 7 7 0 2.679309 12.653600 4.564462 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766432 4.199195 11.971755 10 6 0 3.039814 11.829183 5.581829 11 6 0 1.457622 12.233496 4.281783 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352618 8.344860 4.380030 15 6 0 -1.370231 7.119805 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183674 7.277716 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110667 6.362363 10.063644 22 6 0 0.819961 5.786406 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265799 5.345160 9.011983 25 6 0 1.325334 5.920529 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303898 9.708457 0.660224 29 6 0 0.340393 10.492296 0.044440 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998009 11.886349 6.081053 33 1 0 0.798232 12.634422 3.524723 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980025 4.144365 36 1 0 -2.733867 7.070136 8.961169 37 1 0 -1.020752 6.775649 10.485741 38 1 0 0.630744 5.739032 11.979689 39 1 0 3.190683 4.948108 8.607401 40 1 0 1.513780 5.969379 7.105203 41 1 0 1.961271 8.671027 2.422526 42 1 0 0.463673 10.805039 -0.986293 43 1 0 -1.564408 11.471549 0.356839 44 1 0 -0.941922 11.087661 4.836914 45 1 0 -0.251068 10.115330 6.147007 46 1 0 -0.490835 6.496992 3.635824 47 1 0 -2.265880 6.520287 3.637772 48 1 0 -1.371857 7.427842 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447385 3.883070 5.609921 2.853082 0.000000 6 N 5.940218 5.185097 6.193194 3.086295 1.350518 7 N 7.633314 5.323912 5.678403 4.517539 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010129 10.180064 10 C 7.220190 5.842972 6.181306 4.074874 2.083277 11 C 6.595775 4.016533 5.282752 3.829007 1.345632 12 C 4.088688 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715505 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928280 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180421 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734757 10.828190 6.070656 7.055298 22 C 6.073735 9.959971 11.623378 6.957538 7.966092 23 C 6.764584 10.225696 11.202767 6.762264 8.013313 24 C 6.297178 9.316241 9.897185 5.605871 7.153513 25 C 4.981852 7.996980 8.961041 4.468038 6.129960 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008386 6.917924 6.820404 4.797002 3.125481 33 H 6.775815 3.409994 5.106988 4.323292 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257894 10.605625 6.040246 6.851779 37 H 4.423350 8.746782 11.359948 6.573357 7.305117 38 H 6.769945 10.822347 12.672209 7.978556 8.813858 39 H 7.122434 9.754824 9.733820 5.794081 7.481603 40 H 4.926479 7.376917 7.951160 3.621220 5.634019 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316543 6.160255 3.362021 2.072115 45 H 3.497724 3.846417 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463405 4.388635 6.572771 3.946067 5.962720 48 H 4.611386 3.467147 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447359 0.000000 9 N 9.196283 11.292776 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978770 0.000000 11 C 2.203508 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743767 6.946217 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894050 5.992583 17 C 6.040681 8.045471 2.306748 7.760500 7.356300 18 C 5.254925 7.380236 1.378678 6.862404 6.562652 19 C 8.263148 10.416504 6.486574 1.163234 9.130075 20 C 5.645783 7.885269 2.462908 5.393073 6.872464 21 C 6.558013 8.809348 3.732675 4.832399 7.739400 22 C 7.283207 9.534993 4.877866 3.510335 8.358317 23 C 7.209288 9.425713 5.089825 2.592202 8.194200 24 C 6.387375 8.565321 4.252131 3.510752 7.376151 25 C 5.554338 7.757589 2.871243 4.833405 6.675286 26 C 4.022043 4.382243 4.426712 11.344535 4.658224 27 C 4.395705 4.503181 5.181386 11.507768 4.786477 28 C 5.481054 5.080227 6.530860 12.820560 5.633212 29 C 6.173690 5.529228 7.207712 13.914083 6.303714 30 C 5.914340 5.426696 6.690327 13.789428 6.206298 31 C 4.907502 4.872138 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687432 1.081956 33 H 3.232378 2.149390 6.170389 12.301041 3.147187 34 H 3.264261 5.060659 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209985 37 H 6.924999 9.127009 4.073596 5.635910 8.128638 38 H 8.113103 10.343764 5.835925 3.493380 9.155663 39 H 6.647463 8.716735 4.891951 3.494457 7.518380 40 H 5.144540 7.245180 2.525589 5.647239 6.243937 41 H 4.187502 4.578686 4.923090 10.697834 4.595476 42 H 7.121475 6.255966 8.280706 14.914972 7.129208 43 H 6.711352 6.091837 7.452587 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223266 3.753215 46 H 5.648326 6.986845 2.989975 9.638046 6.684660 47 H 6.643143 7.932917 3.470420 10.546635 7.753330 48 H 6.086302 6.954974 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672449 18 C 6.681891 4.387863 4.269908 3.670713 4.346586 19 C 10.396053 8.971871 8.927514 8.919752 9.263272 20 C 7.401561 5.369089 5.282514 4.933461 5.478187 21 C 8.388065 6.412001 6.528085 6.146234 6.768952 22 C 9.270442 7.492067 7.594616 7.344522 7.885112 23 C 9.277125 7.683343 7.628588 7.543235 7.934192 24 C 8.395065 6.839672 6.597505 6.598949 6.872915 25 C 7.416406 5.641231 5.342344 5.236996 5.562472 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655050 29 C 4.715407 5.090299 4.354601 5.125926 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417100 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131760 5.747490 5.876879 4.951727 5.671578 37 H 8.626675 6.565153 6.820546 6.312865 7.046645 38 H 10.105421 8.352808 8.556158 8.275196 8.863437 39 H 8.648199 7.296795 6.938588 7.074615 7.214791 40 H 6.871246 5.155266 4.626780 4.613644 4.791275 41 H 4.049900 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534457 6.863063 6.616155 11.491182 7.769879 32 H 6.779096 7.959114 7.076872 8.932381 7.177174 33 H 5.731349 7.622704 7.225768 11.308410 8.093552 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741356 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672033 13.626734 9.876211 44 H 3.379334 5.139159 5.008481 9.884912 6.130426 45 H 2.556996 3.927573 3.540476 8.132488 4.485903 46 H 2.766967 4.795891 4.187358 8.573602 5.083723 47 H 2.690368 4.482029 4.395354 9.436033 5.582105 48 H 3.436368 5.706802 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030515 7.921752 6.711694 27 C 8.697515 9.604565 9.358080 8.135705 7.051838 28 C 10.080756 10.987750 10.716411 9.471827 8.412624 29 C 10.846393 11.853068 11.707764 10.517463 9.376818 30 C 10.332232 11.439088 11.456815 10.361068 9.131151 31 C 8.978954 10.109838 10.189424 9.146389 7.884610 32 H 7.953406 8.405620 8.137955 7.374147 6.863331 33 H 9.106168 10.073654 10.139017 9.241056 8.182254 34 H 5.102336 5.998092 5.845656 4.729260 3.534882 35 H 6.804446 8.074367 8.403125 7.546237 6.171275 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661635 7.387495 6.404960 42 H 11.923436 12.918997 12.744598 11.533580 10.414945 43 H 11.065225 12.224279 12.324731 11.274514 10.011875 44 H 7.094936 8.253674 8.566948 7.790828 6.554464 45 H 5.426280 6.526779 6.825525 6.107146 4.917426 46 H 6.440459 7.428091 7.307358 6.150515 4.919920 47 H 6.779506 7.936376 8.091964 7.127355 5.814955 48 H 7.831840 8.934887 8.934873 7.822102 6.539891 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614260 6.433260 7.194597 7.204504 33 H 3.176284 3.711893 4.125812 4.112261 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340585 9.143447 10.514093 11.166331 10.527674 38 H 10.055281 10.628585 12.014149 12.850214 12.390124 39 H 8.143775 8.172666 9.454021 10.591812 10.577437 40 H 5.892796 6.116267 7.454027 8.466876 8.313131 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653334 4.731678 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044007 4.993936 0.000000 35 H 2.835623 7.123658 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543532 5.214779 5.207965 37 H 9.150633 8.408834 9.278453 5.630698 6.818246 38 H 11.044621 9.160889 10.911503 7.021584 8.942627 39 H 9.440466 7.427880 9.520339 5.018672 8.083986 40 H 7.126359 6.498524 7.599648 2.751387 5.630532 41 H 3.369672 5.279339 4.275044 3.172778 4.523959 42 H 3.390752 7.975471 4.879328 6.933501 6.066879 43 H 2.136528 7.992445 4.119446 6.556798 4.579393 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023236 46 H 4.246722 7.427922 6.272327 2.645041 3.063049 47 H 4.425812 8.602357 6.839898 3.872952 2.511968 48 H 3.061887 7.887109 5.750240 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312100 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803429 10.084953 7.322859 5.424631 42 H 11.096205 12.249370 13.921531 11.566296 9.484653 43 H 9.735223 11.177732 13.144242 11.542875 9.235234 44 H 6.030012 7.106962 9.060924 8.305968 6.113299 45 H 4.832908 5.529059 7.345049 6.678276 4.606706 46 H 5.806805 6.876032 8.452959 6.377241 4.041466 47 H 5.372141 6.964928 8.865008 7.546061 5.158722 48 H 6.702956 8.111824 9.923884 8.087080 5.702593 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390174 6.053967 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904255 4.824942 48 H 3.557452 5.127819 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528078378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3478 128. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1110 586. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000021 0.000000815 0.000000318 2 9 0.000000310 0.000001138 0.000000707 3 9 -0.000000530 0.000000284 -0.000000153 4 8 -0.000000195 -0.000000058 -0.000000121 5 7 0.000000791 0.000000003 0.000000230 6 7 0.000000910 -0.000000740 0.000000213 7 7 0.000000914 -0.000000548 0.000000274 8 7 -0.000000258 0.000000063 -0.000000013 9 7 -0.000000381 -0.000002115 -0.000001168 10 6 0.000000999 -0.000000889 0.000000223 11 6 0.000001038 -0.000000092 0.000000398 12 6 0.000000466 0.000000115 0.000000395 13 6 0.000000071 0.000000338 0.000000135 14 6 -0.000000206 0.000000697 0.000000220 15 6 -0.000000680 0.000000818 -0.000000001 16 6 -0.000000114 0.000000522 0.000000107 17 6 0.000000054 0.000000325 0.000000144 18 6 -0.000000107 -0.000000043 -0.000000028 19 6 -0.000000349 -0.000001756 -0.000001001 20 6 -0.000000200 -0.000000455 -0.000000285 21 6 0.000000019 -0.000000608 -0.000000328 22 6 -0.000000053 -0.000001025 -0.000000525 23 6 -0.000000345 -0.000001285 -0.000000777 24 6 -0.000000482 -0.000001169 -0.000000820 25 6 -0.000000410 -0.000000770 -0.000000530 26 6 -0.000000042 0.000000532 0.000000227 27 6 -0.000000265 0.000000325 -0.000000002 28 6 -0.000000289 0.000000463 0.000000092 29 6 -0.000000175 0.000000895 0.000000309 30 6 0.000000055 0.000001109 0.000000505 31 6 0.000000135 0.000000906 0.000000521 32 1 0.000001123 -0.000001204 0.000000051 33 1 0.000001008 0.000000140 0.000000664 34 1 -0.000000185 -0.000000146 -0.000000167 35 1 -0.000000054 0.000000981 0.000000427 36 1 0.000000061 0.000000347 0.000000212 37 1 0.000000171 -0.000000391 -0.000000099 38 1 0.000000080 -0.000001147 -0.000000501 39 1 -0.000000650 -0.000001391 -0.000000979 40 1 -0.000000554 -0.000000632 -0.000000592 41 1 -0.000000382 0.000000012 -0.000000216 42 1 -0.000000211 0.000001015 0.000000352 43 1 0.000000174 0.000001409 0.000000748 44 1 0.000000691 0.000000492 0.000000573 45 1 0.000000574 0.000000067 0.000000371 46 1 -0.000000882 0.000000551 -0.000000222 47 1 -0.000000868 0.000001085 0.000000040 48 1 -0.000000759 0.000001019 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000031 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= 1.86D-11 DEPred=-8.41D-12 R=-2.22D+00 Trust test=-2.22D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.82775228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 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-0.00000 0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.803757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679284 12.653627 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039805 11.829202 5.581818 11 6 0 1.457599 12.233514 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819973 5.786431 10.912739 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265780 5.345117 9.011979 25 6 0 1.325318 5.920491 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081036 33 1 0 0.798199 12.634441 3.524738 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020723 6.775708 10.485747 38 1 0 0.630768 5.739082 11.979696 39 1 0 3.190651 4.948037 8.607393 40 1 0 1.513752 5.969318 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147008 46 1 0 -0.490823 6.496988 3.635827 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853086 0.000000 6 N 5.940216 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016523 5.282764 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153550 25 C 4.981850 7.996990 8.961054 4.468053 6.129996 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107015 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746761 11.359933 6.573339 7.305080 38 H 6.769947 10.822333 12.672199 7.978544 8.813836 39 H 7.122432 9.754841 9.733842 5.794104 7.481658 40 H 4.926476 7.376936 7.951184 3.621251 5.634079 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316543 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196309 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087324 12 C 2.435166 3.603377 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209310 9.425741 5.089825 2.592202 8.194230 24 C 6.387422 8.565377 4.252132 3.510752 7.376210 25 C 5.554384 7.757641 2.871245 4.833405 6.675341 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395692 4.503187 5.181388 11.507773 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914087 6.303701 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209985 37 H 6.924967 9.126969 4.073590 5.635911 8.128604 38 H 8.113086 10.343743 5.835922 3.493380 9.155646 39 H 6.647530 8.716816 4.891954 3.494457 7.518464 40 H 5.144610 7.245258 2.525594 5.647240 6.244018 41 H 4.187489 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255962 8.280707 14.914977 7.129194 43 H 6.711341 6.091825 7.452587 14.704127 6.973314 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684664 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971877 8.927517 8.919751 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277144 7.683348 7.628590 7.543234 7.934186 24 C 8.395109 6.839692 6.597517 6.598951 6.872904 25 C 7.416448 5.641253 5.342357 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626634 6.565119 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648266 7.296829 6.938609 7.074618 7.214778 40 H 6.871313 5.155305 4.626806 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779102 7.959119 7.076885 8.932423 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030517 7.921764 6.711707 27 C 8.697507 9.604559 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846385 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439081 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884621 32 H 7.953401 8.405624 8.137992 7.374214 6.863392 33 H 9.106149 10.073643 10.139032 9.241095 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246783 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790844 6.554480 45 H 5.426259 6.526764 6.825527 6.107164 4.917447 46 H 6.440460 7.428090 7.307351 6.150501 4.919907 47 H 6.779513 7.936379 8.091957 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204489 33 H 3.176297 3.711916 4.125836 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143430 10.514076 11.166313 10.527655 38 H 10.055268 10.628574 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454042 10.591832 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543515 5.214778 5.207965 37 H 9.150614 8.408803 9.278409 5.630682 6.818240 38 H 11.044608 9.160875 10.911477 7.021574 8.942624 39 H 9.440484 7.427974 9.520400 5.018692 8.083991 40 H 7.126380 6.498611 7.599708 2.751418 5.630537 41 H 3.369672 5.279330 4.275070 3.172779 4.523959 42 H 3.390752 7.975453 4.879344 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803414 10.084942 7.322883 5.424658 42 H 11.096203 12.249353 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144229 11.542893 9.235252 44 H 6.029997 7.106924 9.060899 8.305997 6.113331 45 H 4.832899 5.529021 7.345025 6.678307 4.606744 46 H 5.806809 6.876037 8.452960 6.377222 4.041444 47 H 5.372149 6.964943 8.865016 7.546039 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524948515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1363 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2863 2404. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000067 0.000000772 0.000000426 2 9 0.000000334 0.000001141 0.000000690 3 9 -0.000000510 0.000000268 -0.000000155 4 8 -0.000000138 -0.000000075 -0.000000118 5 7 0.000000704 -0.000000324 0.000000406 6 7 0.000000713 -0.000000522 0.000000109 7 7 0.000001304 -0.000000589 0.000000417 8 7 -0.000000121 0.000000088 -0.000000127 9 7 -0.000000402 -0.000002099 -0.000001192 10 6 0.000001034 -0.000000769 0.000000083 11 6 0.000000914 -0.000000186 0.000000495 12 6 0.000000590 0.000000248 0.000000348 13 6 -0.000000019 0.000000316 0.000000192 14 6 -0.000000201 0.000000666 0.000000197 15 6 -0.000000734 0.000000872 0.000000019 16 6 -0.000000232 0.000000482 0.000000172 17 6 -0.000000070 0.000000355 0.000000139 18 6 -0.000000156 -0.000000002 -0.000000079 19 6 -0.000000378 -0.000001723 -0.000001019 20 6 -0.000000165 -0.000000463 -0.000000355 21 6 -0.000000032 -0.000000626 -0.000000256 22 6 -0.000000077 -0.000001046 -0.000000505 23 6 -0.000000234 -0.000001350 -0.000000747 24 6 -0.000000451 -0.000001163 -0.000000755 25 6 -0.000000412 -0.000000716 -0.000000591 26 6 -0.000000033 0.000000516 0.000000207 27 6 -0.000000250 0.000000296 0.000000014 28 6 -0.000000341 0.000000522 0.000000022 29 6 -0.000000142 0.000000867 0.000000331 30 6 0.000000048 0.000001093 0.000000575 31 6 0.000000075 0.000000939 0.000000447 32 1 0.000001083 -0.000001219 0.000000027 33 1 0.000000943 0.000000207 0.000000564 34 1 -0.000000178 -0.000000153 -0.000000168 35 1 -0.000000034 0.000000989 0.000000436 36 1 0.000000035 0.000000364 0.000000172 37 1 0.000000177 -0.000000430 -0.000000094 38 1 0.000000059 -0.000001159 -0.000000494 39 1 -0.000000637 -0.000001368 -0.000000991 40 1 -0.000000530 -0.000000623 -0.000000574 41 1 -0.000000381 -0.000000002 -0.000000189 42 1 -0.000000212 0.000001015 0.000000356 43 1 0.000000182 0.000001409 0.000000744 44 1 0.000000688 0.000000484 0.000000627 45 1 0.000000580 0.000000063 0.000000319 46 1 -0.000000853 0.000000544 -0.000000210 47 1 -0.000000852 0.000001083 0.000000031 48 1 -0.000000757 0.000001009 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000027 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -1.64D-11 DEPred=-7.80D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.26375181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11672 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 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0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.223760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979811 6.699716 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083738 8.428029 4.481593 5 7 0 1.110681 11.215301 5.090259 6 7 0 2.126699 10.941880 5.936928 7 7 0 2.679304 12.653604 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766430 4.199192 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457618 12.233499 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119804 3.456186 16 6 0 -1.475517 7.895924 5.810564 17 6 0 -2.183674 7.277717 8.054573 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819963 5.786411 10.912735 23 6 0 2.016243 5.273110 10.389650 24 6 0 2.265796 5.345152 9.011982 25 6 0 1.325331 5.920522 8.171773 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886353 6.081051 33 1 0 0.798227 12.634425 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733866 7.070139 8.961169 37 1 0 -1.020747 6.775660 10.485742 38 1 0 0.630749 5.739042 11.979690 39 1 0 3.190677 4.948095 8.607399 40 1 0 1.513774 5.969367 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356839 44 1 0 -0.941923 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427841 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447383 3.883069 5.609920 2.853083 0.000000 6 N 5.940217 5.185096 6.193192 3.086294 1.350519 7 N 7.633312 5.323910 5.678404 4.517542 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139699 9.010129 10.180067 10 C 7.220189 5.842970 6.181304 4.074875 2.083277 11 C 6.595773 4.016531 5.282754 3.829009 1.345632 12 C 4.088686 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928279 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055295 22 C 6.073735 9.959969 11.623376 6.957536 7.966090 23 C 6.764583 10.225696 11.202767 6.762264 8.013314 24 C 6.297177 9.316242 9.897188 5.605874 7.153520 25 C 4.981851 7.996982 8.961043 4.468041 6.129966 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008385 6.917923 6.820401 4.797002 3.125481 33 H 6.775812 3.409993 5.106992 4.323294 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851777 37 H 4.423350 8.746778 11.359945 6.573354 7.305109 38 H 6.769946 10.822344 12.672207 7.978553 8.813853 39 H 7.122434 9.754828 9.733823 5.794085 7.481613 40 H 4.926479 7.376921 7.951164 3.621225 5.634030 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150134 2.316543 6.160255 3.362021 2.072115 45 H 3.497722 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631256 5.190633 47 H 3.463407 4.388635 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447361 0.000000 9 N 9.196287 11.292781 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978775 0.000000 11 C 2.203508 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040681 8.045470 2.306748 7.760500 7.356300 18 C 5.254926 7.380237 1.378678 6.862403 6.562653 19 C 8.263151 10.416509 6.486573 1.163234 9.130079 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209291 9.425717 5.089825 2.592202 8.194204 24 C 6.387383 8.565330 4.252131 3.510752 7.376161 25 C 5.554346 7.757598 2.871243 4.833405 6.675296 26 C 4.022041 4.382243 4.426712 11.344535 4.658223 27 C 4.395703 4.503182 5.181387 11.507768 4.786476 28 C 5.481052 5.080227 6.530860 12.820561 5.633210 29 C 6.173688 5.529228 7.207712 13.914083 6.303712 30 C 5.914338 5.426695 6.690327 13.789428 6.206296 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687438 1.081956 33 H 3.232378 2.149390 6.170390 12.301044 3.147187 34 H 3.264262 5.060662 1.905896 8.162667 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933562 3.350827 7.717501 8.209985 37 H 6.924991 9.127001 4.073595 5.635910 8.128630 38 H 8.113098 10.343758 5.835925 3.493380 9.155658 39 H 6.647475 8.716749 4.891951 3.494457 7.518395 40 H 5.144553 7.245194 2.525590 5.647239 6.243952 41 H 4.187500 4.578687 4.923090 10.697835 4.595476 42 H 7.121472 6.255965 8.280706 14.914973 7.129205 43 H 6.711350 6.091835 7.452587 14.704124 6.973325 44 H 3.263085 3.954706 4.085544 10.978411 4.118128 45 H 2.526083 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932918 3.470419 10.546634 7.753330 48 H 6.086301 6.954974 4.179108 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214757 4.789599 4.817589 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971872 8.927514 8.919752 9.263271 20 C 7.401562 5.369088 5.282514 4.933461 5.478187 21 C 8.388061 6.411997 6.528082 6.146234 6.768952 22 C 9.270440 7.492064 7.594614 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934191 24 C 8.395072 6.839675 6.597507 6.598950 6.872913 25 C 7.416414 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753816 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602582 4.874223 5.926039 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671579 37 H 8.626667 6.565146 6.820542 6.312863 7.046646 38 H 10.105416 8.352803 8.556155 8.275195 8.863438 39 H 8.648211 7.296801 6.938592 7.074615 7.214789 40 H 6.871258 5.155274 4.626785 4.613645 4.791272 41 H 4.049903 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099716 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959114 7.076873 8.932387 7.177177 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171970 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876211 44 H 3.379332 5.139157 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132488 4.485903 46 H 2.766967 4.795892 4.187358 8.573600 5.083722 47 H 2.690368 4.482031 4.395354 9.436032 5.582104 48 H 3.436368 5.706802 5.403095 10.241344 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697513 9.604563 9.358080 8.135707 7.051840 28 C 10.080754 10.987749 10.716411 9.471829 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361070 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953403 8.405619 8.137960 7.374159 6.863341 33 H 9.106164 10.073651 10.139019 9.241063 8.182260 34 H 5.102334 5.998091 5.845656 4.729262 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923435 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224277 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790830 6.554467 45 H 5.426275 6.526776 6.825525 6.107149 4.917430 46 H 6.440459 7.428091 7.307357 6.150513 4.919918 47 H 6.779508 7.936377 8.091963 7.127352 5.814952 48 H 7.831840 8.934887 8.934872 7.822101 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614258 6.433257 7.194595 7.204502 33 H 3.176286 3.711896 4.125816 4.112263 3.624213 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312180 9.600519 10.033459 9.220988 37 H 8.340581 9.143443 10.514089 11.166327 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172670 9.454024 10.591816 10.577440 40 H 5.892801 6.116271 7.454031 8.466880 8.313135 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731679 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402029 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044009 4.993939 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764081 8.543529 5.214779 5.207965 37 H 9.150629 8.408827 9.278445 5.630694 6.818245 38 H 11.044618 9.160884 10.911497 7.021582 8.942627 39 H 9.440469 7.427896 9.520350 5.018676 8.083987 40 H 7.126363 6.498540 7.599659 2.751393 5.630533 41 H 3.369672 5.279338 4.275048 3.172778 4.523959 42 H 3.390752 7.975468 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427923 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061887 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764322 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803426 10.084950 7.322863 5.424636 42 H 11.096204 12.249367 13.921529 11.566299 9.484657 43 H 9.735222 11.177728 13.144239 11.542878 9.235237 44 H 6.030009 7.106954 9.060918 8.305974 6.113305 45 H 4.832906 5.529051 7.345044 6.678282 4.606713 46 H 5.806806 6.876033 8.452960 6.377237 4.041462 47 H 5.372143 6.964931 8.865010 7.546057 5.158716 48 H 6.702957 8.111825 9.923884 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527787399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3014 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3595 1034. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000001 0.000000807 0.000000343 2 9 0.000000310 0.000001137 0.000000707 3 9 -0.000000528 0.000000283 -0.000000153 4 8 -0.000000180 -0.000000064 -0.000000117 5 7 0.000000764 -0.000000091 0.000000291 6 7 0.000000877 -0.000000711 0.000000178 7 7 0.000001021 -0.000000583 0.000000366 8 7 -0.000000229 0.000000081 -0.000000082 9 7 -0.000000360 -0.000002126 -0.000001150 10 6 0.000001012 -0.000000822 0.000000156 11 6 0.000001006 -0.000000096 0.000000397 12 6 0.000000491 0.000000150 0.000000391 13 6 0.000000053 0.000000325 0.000000144 14 6 -0.000000213 0.000000691 0.000000227 15 6 -0.000000689 0.000000829 0.000000002 16 6 -0.000000112 0.000000515 0.000000125 17 6 -0.000000013 0.000000342 0.000000149 18 6 -0.000000140 -0.000000029 -0.000000042 19 6 -0.000000532 -0.000001644 -0.000001164 20 6 -0.000000180 -0.000000465 -0.000000282 21 6 0.000000005 -0.000000614 -0.000000261 22 6 0.000000070 -0.000001083 -0.000000562 23 6 -0.000000259 -0.000001339 -0.000000709 24 6 -0.000000488 -0.000001185 -0.000000671 25 6 -0.000000360 -0.000000785 -0.000000556 26 6 -0.000000047 0.000000535 0.000000221 27 6 -0.000000259 0.000000322 -0.000000006 28 6 -0.000000297 0.000000474 0.000000081 29 6 -0.000000173 0.000000891 0.000000316 30 6 0.000000058 0.000001104 0.000000512 31 6 0.000000131 0.000000911 0.000000508 32 1 0.000001103 -0.000001213 0.000000043 33 1 0.000000979 0.000000161 0.000000631 34 1 -0.000000190 -0.000000144 -0.000000170 35 1 -0.000000049 0.000000980 0.000000427 36 1 0.000000065 0.000000349 0.000000206 37 1 0.000000168 -0.000000380 -0.000000102 38 1 0.000000068 -0.000001131 -0.000000518 39 1 -0.000000673 -0.000001386 -0.000000992 40 1 -0.000000563 -0.000000634 -0.000000602 41 1 -0.000000379 0.000000009 -0.000000211 42 1 -0.000000211 0.000001014 0.000000354 43 1 0.000000175 0.000001408 0.000000748 44 1 0.000000691 0.000000488 0.000000577 45 1 0.000000576 0.000000067 0.000000365 46 1 -0.000000876 0.000000547 -0.000000221 47 1 -0.000000864 0.000001086 0.000000038 48 1 -0.000000759 0.000001016 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000034 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= 2.46D-11 DEPred=-5.22D-12 R=-4.70D+00 Trust test=-4.70D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.52592287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -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 0.000025 0.000004 NO Predicted change in Energy=-1.102491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992312 10.817541 2.789941 3 9 0 2.392334 9.343760 -0.040611 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110672 11.215307 5.090259 6 7 0 2.126699 10.941886 5.936917 7 7 0 2.679277 12.653632 4.564467 8 7 0 -0.489480 7.380056 6.492416 9 7 0 3.766420 4.199170 11.971752 10 6 0 3.039801 11.829206 5.581819 11 6 0 1.457593 12.233518 4.281793 12 6 0 -0.109582 10.439130 5.114534 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352612 8.344852 4.380027 15 6 0 -1.370217 7.119796 3.456185 16 6 0 -1.475514 7.895920 5.810562 17 6 0 -2.183669 7.277725 8.054575 18 6 0 -0.864118 7.030265 7.772277 19 6 0 2.981142 4.681217 11.261764 20 6 0 0.123521 6.433290 8.681887 21 6 0 -0.110645 6.362406 10.063649 22 6 0 0.819980 5.786443 10.912740 23 6 0 2.016238 5.273099 10.389649 24 6 0 2.265773 5.345102 9.011976 25 6 0 1.325311 5.920477 8.171767 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284088 1.975300 28 6 0 1.303908 9.708465 0.660228 29 6 0 0.340400 10.492300 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436036 2.100111 32 1 0 3.997999 11.886376 6.081036 33 1 0 0.798192 12.634446 3.524744 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980014 4.144358 36 1 0 -2.733860 7.070151 8.961173 37 1 0 -1.020710 6.775733 10.485750 38 1 0 0.630780 5.739105 11.979699 39 1 0 3.190638 4.948010 8.607389 40 1 0 1.513740 5.969293 7.105191 41 1 0 1.961281 8.671036 2.422530 42 1 0 0.463681 10.805044 -0.986290 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941931 11.087651 4.836917 45 1 0 -0.251067 10.115324 6.147009 46 1 0 -0.490820 6.496986 3.635827 47 1 0 -2.265865 6.520276 3.637768 48 1 0 -1.371839 7.427832 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928092 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447372 3.883064 5.609918 2.853087 0.000000 6 N 5.940213 5.185091 6.193175 3.086291 1.350519 7 N 7.633299 5.323901 5.678410 4.517556 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349134 12.699270 13.139703 9.010132 10.180085 10 C 7.220182 5.842962 6.181293 4.074881 2.083277 11 C 6.595757 4.016523 5.282767 3.829024 1.345632 12 C 4.088673 3.015227 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715514 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269135 17 C 1.714592 6.346911 9.525773 4.976481 5.928271 18 C 2.543190 6.359242 8.774849 4.071425 5.348607 19 C 8.188743 11.582810 12.240494 7.975552 9.180439 20 C 3.982807 7.642867 9.471026 4.747996 6.061513 21 C 4.699172 8.734742 10.828179 6.070642 7.055273 22 C 6.073735 9.959959 11.623369 6.957527 7.966075 23 C 6.764582 10.225696 11.202770 6.762266 8.013328 24 C 6.297175 9.316254 9.897202 5.605889 7.153561 25 C 4.981849 7.996993 8.961058 4.468059 6.130007 26 C 5.268142 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932235 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681703 32 H 8.008382 6.917914 6.820383 4.797005 3.125481 33 H 6.775791 3.409984 5.107021 4.323313 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257887 10.605625 6.040244 6.851768 37 H 4.423352 8.746753 11.359925 6.573331 7.305062 38 H 6.769947 10.822327 12.672193 7.978537 8.813822 39 H 7.122431 9.754848 9.733849 5.794111 7.481676 40 H 4.926474 7.376943 7.951192 3.621263 5.634100 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374774 2.555546 4.510125 5.769686 5.443066 44 H 4.150115 2.316543 6.160257 3.362021 2.072114 45 H 3.497711 3.846419 6.772704 2.720713 2.044753 46 H 4.208351 4.651579 5.471097 2.631255 5.190635 47 H 3.463419 4.388636 6.572774 3.946066 5.962721 48 H 4.611394 3.467151 4.882060 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447373 0.000000 9 N 9.196311 11.292815 7.632420 0.000000 10 C 1.321811 1.358183 5.751517 9.978810 0.000000 11 C 2.203509 1.322465 5.677503 11.358561 2.087323 12 C 2.435166 3.603378 3.376509 10.048977 3.474087 13 C 3.297620 4.423128 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477502 10.051142 5.733961 15 C 5.743764 6.946224 3.172086 10.364843 6.793019 16 C 4.719090 6.438234 1.305107 8.894048 5.992589 17 C 6.040681 8.045463 2.306748 7.760498 7.356298 18 C 5.254933 7.380241 1.378678 6.862402 6.562661 19 C 8.263174 10.416540 6.486573 1.163234 9.130112 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.557993 8.809324 3.732671 4.832399 7.739380 22 C 7.283195 9.534979 4.877863 3.510335 8.358307 23 C 7.209312 9.425743 5.089824 2.592202 8.194232 24 C 6.387435 8.565392 4.252133 3.510752 7.376225 25 C 5.554397 7.757655 2.871246 4.833404 6.675356 26 C 4.022031 4.382245 4.426713 11.344538 4.658216 27 C 4.395689 4.503189 5.181388 11.507772 4.786468 28 C 5.481036 5.080230 6.530861 12.820564 5.633199 29 C 6.173673 5.529225 7.207713 13.914087 6.303699 30 C 5.914326 5.426688 6.690327 13.789431 6.206284 31 C 4.907491 4.872131 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372882 9.687482 1.081956 33 H 3.232378 2.149390 6.170397 12.301065 3.147187 34 H 3.264265 5.060678 1.905897 8.162669 4.412980 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910969 8.933551 3.350827 7.717497 8.209981 37 H 6.924947 9.126948 4.073588 5.635911 8.128583 38 H 8.113071 10.343727 5.835921 3.493379 9.155630 39 H 6.647551 8.716841 4.891955 3.494456 7.518489 40 H 5.144635 7.245284 2.525596 5.647240 6.244045 41 H 4.187486 4.578700 4.923092 10.697839 4.595471 42 H 7.121457 6.255962 8.280707 14.914976 7.129191 43 H 6.711339 6.091825 7.452587 14.704127 6.973312 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223271 3.753217 46 H 5.648323 6.986858 2.989969 9.638034 6.684664 47 H 6.643143 7.932923 3.470415 10.546624 7.753332 48 H 6.086295 6.954979 4.179104 11.326743 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798815 2.543742 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534456 0.000000 16 C 5.454814 2.969535 2.522536 1.504352 2.481239 17 C 7.214745 4.789588 4.817586 3.915574 4.672455 18 C 6.681891 4.387857 4.269906 3.670712 4.346585 19 C 10.396079 8.971877 8.927517 8.919751 9.263264 20 C 7.401569 5.369087 5.282514 4.933461 5.478184 21 C 8.388038 6.411975 6.528069 6.146229 6.768954 22 C 9.270425 7.492047 7.594604 7.344518 7.885112 23 C 9.277145 7.683347 7.628590 7.543234 7.934184 24 C 8.395121 6.839699 6.597521 6.598952 6.872901 25 C 7.416460 5.641260 5.342362 5.236999 5.562459 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753828 3.588186 2.534659 3.622759 3.664217 28 C 4.417607 4.729976 3.809727 4.770057 4.655053 29 C 4.715411 5.090298 4.354601 5.125926 5.093130 30 C 4.371145 4.400294 3.851730 4.424434 4.633800 31 C 3.675128 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643812 33 H 1.081054 2.858479 3.602592 4.874226 5.926049 34 H 4.417117 2.666546 1.923658 2.469574 3.064858 35 H 4.905211 2.735922 2.168879 1.093349 2.154189 36 H 8.131742 5.747476 5.876874 4.951728 5.671585 37 H 8.626614 6.565104 6.820517 6.312855 7.046652 38 H 10.105383 8.352775 8.556139 8.275190 8.863441 39 H 8.648286 7.296841 6.938616 7.074620 7.214773 40 H 6.871335 5.155321 4.626816 4.613651 4.791253 41 H 4.049919 3.829036 2.726348 3.862652 3.817547 42 H 5.548072 6.138614 5.438495 6.176473 6.056386 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610838 5.699172 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028467 2.502827 3.717664 1.403255 22 C 5.979248 4.406238 3.774358 2.452338 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800870 24 C 5.545534 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764146 2.486930 3.718282 1.402677 26 C 3.865284 6.247859 5.755889 10.289687 6.762625 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730214 9.097204 31 C 4.534456 6.863058 6.616153 11.491184 7.769878 32 H 6.779103 7.959116 7.076885 8.932427 7.177197 33 H 5.731346 7.622685 7.225764 11.308431 8.093556 34 H 2.422300 4.171968 3.156872 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828980 2.741364 2.729879 4.583014 2.163435 38 H 6.866337 5.069031 4.648033 2.675585 3.408045 39 H 6.187519 5.883566 4.634031 2.675962 3.408639 40 H 3.784653 4.035363 2.687912 4.592331 2.152666 41 H 4.887855 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923135 10.616100 43 H 6.521969 8.787875 8.672030 13.626737 9.876210 44 H 3.379325 5.139141 5.008471 9.884915 6.130420 45 H 2.556994 3.927560 3.540470 8.132492 4.485900 46 H 2.766967 4.795896 4.187357 8.573590 5.083718 47 H 2.690369 4.482039 4.395356 9.436023 5.582102 48 H 3.436368 5.706807 5.403095 10.241337 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411530 1.386173 0.000000 26 C 8.036081 9.076927 9.030517 7.921768 6.711711 27 C 8.697502 9.604555 9.358082 8.135722 7.051856 28 C 10.080744 10.987740 10.716413 9.471843 8.412641 29 C 10.846380 11.853057 11.707766 10.517479 9.376834 30 C 10.332218 11.439077 11.456816 10.361082 9.131166 31 C 8.978940 10.109827 10.189426 9.146404 7.884625 32 H 7.953390 8.405614 8.137995 7.374231 6.863408 33 H 9.106138 10.073634 10.139033 9.241107 8.182302 34 H 5.102323 5.998082 5.845657 4.729277 3.534902 35 H 6.804441 8.074364 8.403125 7.546241 6.171279 36 H 2.932169 4.252799 5.275734 5.289112 4.292061 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246778 9.039198 8.661638 7.387513 6.404979 42 H 11.923424 12.918987 12.744600 11.533595 10.414961 43 H 11.065211 12.224268 12.324732 11.274527 10.011889 44 H 7.094907 8.253651 8.566949 7.790850 6.554487 45 H 5.426250 6.526756 6.825527 6.107171 4.917455 46 H 6.440461 7.428090 7.307349 6.150497 4.919903 47 H 6.779517 7.936382 8.091956 7.127334 5.814933 48 H 7.831841 8.934886 8.934865 7.822090 6.539879 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614246 6.433241 7.194577 7.204487 33 H 3.176301 3.711922 4.125842 4.112282 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340558 9.143422 10.514069 11.166306 10.527647 38 H 10.055262 10.628567 12.014131 12.850195 12.390106 39 H 8.143802 8.172695 9.454049 10.591839 10.577462 40 H 5.892829 6.116301 7.454058 8.466906 8.313159 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324182 3.653340 4.731684 5.436129 5.219461 47 H 4.007231 4.726327 5.636805 5.956642 5.402030 48 H 2.666371 3.192233 3.926184 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044019 4.993955 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861265 8.764082 8.543508 5.214777 5.207965 37 H 9.150605 8.408782 9.278390 5.630674 6.818237 38 H 11.044602 9.160858 10.911463 7.021568 8.942622 39 H 9.440491 7.428002 9.520419 5.018699 8.083993 40 H 7.126388 6.498639 7.599729 2.751430 5.630540 41 H 3.369672 5.279328 4.275076 3.172779 4.523959 42 H 3.390752 7.975449 4.879348 6.933501 6.066877 43 H 2.136528 7.992427 4.119447 6.556798 4.579390 44 H 2.813770 5.156423 2.672527 3.645167 2.555726 45 H 4.109714 4.603861 3.784599 2.558796 3.023242 46 H 4.246726 7.427925 6.272345 2.645036 3.063049 47 H 4.425813 8.602359 6.839905 3.872949 2.511967 48 H 3.061890 7.887105 5.750254 3.740993 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312120 0.000000 38 H 4.712111 2.456400 0.000000 39 H 6.303041 4.960268 4.307108 0.000000 40 H 4.764311 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803406 10.084936 7.322890 5.424668 42 H 11.096203 12.249345 13.921513 11.566323 9.484682 43 H 9.735217 11.177705 13.144222 11.542899 9.235259 44 H 6.029992 7.106908 9.060888 8.306008 6.113344 45 H 4.832894 5.529005 7.345013 6.678319 4.606759 46 H 5.806811 6.876039 8.452962 6.377216 4.041436 47 H 5.372153 6.964950 8.865021 7.546031 5.158684 48 H 6.702962 8.111828 9.923885 8.087063 5.702575 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410882 47 H 4.896053 6.869612 5.980936 4.904251 4.824943 48 H 3.557452 5.127822 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525171911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000017 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 0.000000783 0.000000414 2 9 0.000000346 0.000001138 0.000000684 3 9 -0.000000506 0.000000264 -0.000000157 4 8 -0.000000157 -0.000000069 -0.000000111 5 7 0.000000822 -0.000000228 0.000000385 6 7 0.000000673 -0.000000541 0.000000123 7 7 0.000001221 -0.000000536 0.000000303 8 7 -0.000000115 0.000000057 -0.000000033 9 7 -0.000000390 -0.000002110 -0.000001182 10 6 0.000001027 -0.000000867 0.000000169 11 6 0.000000838 -0.000000216 0.000000474 12 6 0.000000607 0.000000257 0.000000341 13 6 0.000000000 0.000000310 0.000000198 14 6 -0.000000193 0.000000649 0.000000177 15 6 -0.000000741 0.000000876 0.000000015 16 6 -0.000000271 0.000000501 0.000000176 17 6 -0.000000000 0.000000349 0.000000119 18 6 -0.000000115 -0.000000017 -0.000000083 19 6 -0.000000295 -0.000001769 -0.000000945 20 6 -0.000000190 -0.000000445 -0.000000390 21 6 -0.000000024 -0.000000625 -0.000000286 22 6 -0.000000172 -0.000001003 -0.000000481 23 6 -0.000000253 -0.000001338 -0.000000772 24 6 -0.000000451 -0.000001145 -0.000000853 25 6 -0.000000443 -0.000000703 -0.000000580 26 6 -0.000000021 0.000000509 0.000000202 27 6 -0.000000256 0.000000293 0.000000025 28 6 -0.000000345 0.000000524 0.000000021 29 6 -0.000000138 0.000000865 0.000000326 30 6 0.000000038 0.000001095 0.000000590 31 6 0.000000064 0.000000943 0.000000444 32 1 0.000001124 -0.000001211 0.000000044 33 1 0.000000989 0.000000194 0.000000603 34 1 -0.000000178 -0.000000146 -0.000000179 35 1 -0.000000036 0.000000995 0.000000437 36 1 0.000000021 0.000000362 0.000000177 37 1 0.000000177 -0.000000442 -0.000000092 38 1 0.000000058 -0.000001168 -0.000000487 39 1 -0.000000625 -0.000001367 -0.000000989 40 1 -0.000000522 -0.000000622 -0.000000560 41 1 -0.000000389 0.000000000 -0.000000189 42 1 -0.000000213 0.000001017 0.000000354 43 1 0.000000183 0.000001410 0.000000742 44 1 0.000000688 0.000000477 0.000000638 45 1 0.000000576 0.000000065 0.000000315 46 1 -0.000000851 0.000000547 -0.000000208 47 1 -0.000000851 0.000001081 0.000000030 48 1 -0.000000757 0.000001007 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 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= -2.27D-12 DEPred=-1.10D-11 R= 2.06D-01 Trust test= 2.06D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.30538790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00000 -0.00000 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00000 -0.00000 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00000 -0.00000 -1.13757 D37 0.97682 0.00000 0.00000 -0.00000 -0.00000 0.97682 D38 3.09100 -0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07122 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02611 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D47 -1.08139 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12909 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.020000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392324 9.343748 -0.040616 4 8 0 1.083738 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090259 6 7 0 2.126699 10.941881 5.936928 7 7 0 2.679303 12.653605 4.564463 8 7 0 -0.489482 7.380062 6.492419 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039811 11.829187 5.581827 11 6 0 1.457617 12.233500 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183066 14 6 0 -1.352617 8.344858 4.380030 15 6 0 -1.370228 7.119803 3.456187 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981149 4.681233 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110663 6.362371 10.063644 22 6 0 0.819964 5.786412 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265795 5.345150 9.011982 25 6 0 1.325330 5.920520 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975298 28 6 0 1.303900 9.708458 0.660225 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860162 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886354 6.081050 33 1 0 0.798225 12.634425 3.524726 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210777 8.980023 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020745 6.775663 10.485742 38 1 0 0.630750 5.739045 11.979690 39 1 0 3.190675 4.948091 8.607399 40 1 0 1.513773 5.969364 7.105201 41 1 0 1.961273 8.671028 2.422527 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471547 0.356838 44 1 0 -0.941924 11.087659 4.836915 45 1 0 -0.251067 10.115329 6.147007 46 1 0 -0.490832 6.496991 3.635825 47 1 0 -2.265877 6.520285 3.637772 48 1 0 -1.371853 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609920 2.853083 0.000000 6 N 5.940216 5.185096 6.193191 3.086294 1.350518 7 N 7.633311 5.323910 5.678403 4.517542 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349135 12.699268 13.139699 9.010129 10.180068 10 C 7.220188 5.842970 6.181304 4.074875 2.083277 11 C 6.595771 4.016531 5.282754 3.829009 1.345632 12 C 4.088684 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180424 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055294 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764583 10.225696 11.202767 6.762264 8.013316 24 C 6.297177 9.316243 9.897188 5.605874 7.153522 25 C 4.981851 7.996982 8.961043 4.468041 6.129968 26 C 5.268146 2.374805 3.627136 2.359971 3.017736 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714080 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008384 6.917923 6.820401 4.797002 3.125481 33 H 6.775810 3.409992 5.106992 4.323295 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851777 37 H 4.423350 8.746777 11.359944 6.573353 7.305107 38 H 6.769946 10.822343 12.672206 7.978552 8.813852 39 H 7.122434 9.754828 9.733824 5.794086 7.481616 40 H 4.926479 7.376922 7.951165 3.621227 5.634033 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124656 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150132 2.316543 6.160256 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720714 2.044752 46 H 4.208345 4.651577 5.471091 2.631255 5.190633 47 H 3.463409 4.388636 6.572771 3.946067 5.962721 48 H 4.611388 3.467148 4.882059 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454158 6.447361 0.000000 9 N 9.196288 11.292783 7.632421 0.000000 10 C 1.321811 1.358183 5.751504 9.978777 0.000000 11 C 2.203509 1.322465 5.677495 11.358538 2.087324 12 C 2.435165 3.603378 3.376508 10.048971 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364850 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254927 7.380237 1.378678 6.862403 6.562654 19 C 8.263153 10.416511 6.486573 1.163234 9.130081 20 C 5.645786 7.885271 2.462908 5.393073 6.872467 21 C 6.558010 8.809344 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209293 9.425719 5.089825 2.592202 8.194206 24 C 6.387386 8.565333 4.252131 3.510752 7.376164 25 C 5.554349 7.757601 2.871243 4.833405 6.675299 26 C 4.022041 4.382243 4.426712 11.344535 4.658222 27 C 4.395703 4.503182 5.181387 11.507768 4.786475 28 C 5.481052 5.080226 6.530860 12.820561 5.633210 29 C 6.173688 5.529227 7.207713 13.914083 6.303712 30 C 5.914337 5.426694 6.690327 13.789428 6.206296 31 C 4.907500 4.872136 5.365872 12.571368 5.432725 32 H 2.101094 2.151207 6.372868 9.687441 1.081956 33 H 3.232378 2.149389 6.170391 12.301045 3.147187 34 H 3.264262 5.060662 1.905896 8.162667 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933561 3.350827 7.717501 8.209984 37 H 6.924990 9.126999 4.073595 5.635910 8.128629 38 H 8.113097 10.343758 5.835924 3.493380 9.155658 39 H 6.647479 8.716753 4.891951 3.494457 7.518399 40 H 5.144557 7.245198 2.525590 5.647239 6.243956 41 H 4.187500 4.578687 4.923090 10.697835 4.595475 42 H 7.121472 6.255965 8.280706 14.914973 7.129205 43 H 6.711350 6.091834 7.452587 14.704124 6.973324 44 H 3.263085 3.954706 4.085544 10.978412 4.118128 45 H 2.526083 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638043 6.684660 47 H 6.643143 7.932918 3.470419 10.546633 7.753330 48 H 6.086301 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672451 18 C 6.681891 4.387861 4.269907 3.670713 4.346585 19 C 10.396058 8.971872 8.927514 8.919752 9.263270 20 C 7.401562 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270440 7.492064 7.594614 7.344522 7.885112 23 C 9.277129 7.683344 7.628588 7.543235 7.934190 24 C 8.395075 6.839677 6.597507 6.598950 6.872912 25 C 7.416416 5.641236 5.342347 5.236996 5.562469 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753816 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602582 4.874223 5.926040 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905212 2.735921 2.168879 1.093349 2.154189 36 H 8.131756 5.747487 5.876878 4.951727 5.671580 37 H 8.626665 6.565145 6.820541 6.312863 7.046646 38 H 10.105415 8.352803 8.556154 8.275195 8.863438 39 H 8.648215 7.296803 6.938593 7.074615 7.214788 40 H 6.871261 5.155276 4.626786 4.613645 4.791271 41 H 4.049903 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099716 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126699 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959113 7.076874 8.932389 7.177178 33 H 5.731348 7.622700 7.225768 11.308413 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741358 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883570 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787879 8.672032 13.626735 9.876211 44 H 3.379332 5.139155 5.008479 9.884913 6.130425 45 H 2.556996 3.927570 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706803 5.403095 10.241343 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036092 9.076936 9.030515 7.921754 6.711697 27 C 8.697512 9.604563 9.358080 8.135708 7.051841 28 C 10.080754 10.987748 10.716411 9.471829 8.412627 29 C 10.846391 11.853066 11.707764 10.517466 9.376821 30 C 10.332229 11.439086 11.456815 10.361070 9.131154 31 C 8.978952 10.109836 10.189425 9.146392 7.884613 32 H 7.953403 8.405619 8.137962 7.374162 6.863345 33 H 9.106163 10.073651 10.139020 9.241065 8.182262 34 H 5.102334 5.998090 5.845656 4.729263 3.534886 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246787 9.039206 8.661635 7.387498 6.404963 42 H 11.923434 12.918995 12.744598 11.533583 10.414948 43 H 11.065222 12.224277 12.324731 11.274516 10.011877 44 H 7.094931 8.253669 8.566948 7.790831 6.554468 45 H 5.426275 6.526775 6.825526 6.107150 4.917431 46 H 6.440459 7.428090 7.307356 6.150511 4.919917 47 H 6.779508 7.936377 8.091962 7.127350 5.814950 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626029 5.614258 6.433257 7.194594 7.204501 33 H 3.176286 3.711897 4.125816 4.112263 3.624213 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340581 9.143442 10.514089 11.166327 10.527669 38 H 10.055277 10.628582 12.014145 12.850210 12.390121 39 H 8.143779 8.172671 9.454025 10.591816 10.577441 40 H 5.892802 6.116273 7.454032 8.466881 8.313136 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490851 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731679 5.436124 5.219457 47 H 4.007230 4.726325 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926183 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044010 4.993939 0.000000 35 H 2.835623 7.123659 4.774170 3.473888 0.000000 36 H 7.861269 8.764081 8.543528 5.214779 5.207965 37 H 9.150628 8.408825 9.278443 5.630694 6.818245 38 H 11.044618 9.160884 10.911497 7.021581 8.942626 39 H 9.440470 7.427901 9.520353 5.018677 8.083987 40 H 7.126364 6.498544 7.599662 2.751394 5.630533 41 H 3.369672 5.279337 4.275048 3.172778 4.523959 42 H 3.390752 7.975468 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764322 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084949 7.322864 5.424637 42 H 11.096204 12.249366 13.921528 11.566300 9.484658 43 H 9.735222 11.177728 13.144238 11.542879 9.235238 44 H 6.030008 7.106952 9.060917 8.305975 6.113306 45 H 4.832905 5.529050 7.345043 6.678283 4.606715 46 H 5.806806 6.876033 8.452959 6.377235 4.041460 47 H 5.372143 6.964932 8.865009 7.546055 5.158714 48 H 6.702957 8.111825 9.923883 8.087076 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527933560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000017 -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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1627 1450. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 0.000000795 0.000000335 2 9 0.000000295 0.000001143 0.000000715 3 9 -0.000000543 0.000000289 -0.000000144 4 8 -0.000000165 -0.000000065 -0.000000134 5 7 0.000000587 -0.000000068 0.000000188 6 7 0.000001054 -0.000000774 0.000000320 7 7 0.000000903 -0.000000690 0.000000416 8 7 -0.000000216 0.000000079 -0.000000110 9 7 -0.000000435 -0.000002079 -0.000001218 10 6 0.000001011 -0.000000718 0.000000062 11 6 0.000001250 0.000000049 0.000000382 12 6 0.000000403 0.000000053 0.000000390 13 6 0.000000060 0.000000321 0.000000142 14 6 -0.000000212 0.000000703 0.000000251 15 6 -0.000000677 0.000000820 0.000000007 16 6 -0.000000164 0.000000540 0.000000067 17 6 -0.000000015 0.000000339 0.000000148 18 6 -0.000000170 -0.000000045 0.000000050 19 6 -0.000000203 -0.000001849 -0.000000870 20 6 -0.000000179 -0.000000467 -0.000000257 21 6 0.000000001 -0.000000601 -0.000000330 22 6 -0.000000095 -0.000001006 -0.000000512 23 6 -0.000000403 -0.000001252 -0.000000820 24 6 -0.000000465 -0.000001174 -0.000000867 25 6 -0.000000412 -0.000000765 -0.000000547 26 6 -0.000000048 0.000000540 0.000000237 27 6 -0.000000238 0.000000321 -0.000000031 28 6 -0.000000290 0.000000467 0.000000081 29 6 -0.000000174 0.000000890 0.000000324 30 6 0.000000072 0.000001104 0.000000485 31 6 0.000000122 0.000000923 0.000000506 32 1 0.000001062 -0.000001225 0.000000032 33 1 0.000000963 0.000000137 0.000000642 34 1 -0.000000189 -0.000000152 -0.000000154 35 1 -0.000000049 0.000000977 0.000000428 36 1 0.000000080 0.000000352 0.000000199 37 1 0.000000186 -0.000000382 -0.000000099 38 1 0.000000094 -0.000001144 -0.000000483 39 1 -0.000000638 -0.000001408 -0.000000974 40 1 -0.000000557 -0.000000638 -0.000000602 41 1 -0.000000376 0.000000008 -0.000000210 42 1 -0.000000212 0.000001012 0.000000359 43 1 0.000000174 0.000001407 0.000000752 44 1 0.000000689 0.000000510 0.000000562 45 1 0.000000580 0.000000064 0.000000396 46 1 -0.000000881 0.000000548 -0.000000223 47 1 -0.000000865 0.000001090 0.000000041 48 1 -0.000000759 0.000001022 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000629 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 0.000000045 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= -1.05D-11 DEPred=-1.02D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.84846657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07539 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 -0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11255 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81914 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 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D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.599846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965492 7.979821 6.699717 2 9 0 -1.992312 10.817539 2.789941 3 9 0 2.392337 9.343762 -0.040610 4 8 0 1.083743 8.428031 4.481596 5 7 0 1.110669 11.215309 5.090258 6 7 0 2.126699 10.941890 5.936913 7 7 0 2.679269 12.653640 4.564466 8 7 0 -0.489480 7.380054 6.492416 9 7 0 3.766418 4.199164 11.971751 10 6 0 3.039797 11.829212 5.581816 11 6 0 1.457586 12.233523 4.281794 12 6 0 -0.109583 10.439129 5.114534 13 6 0 -0.053055 9.196328 4.183066 14 6 0 -1.352611 8.344851 4.380027 15 6 0 -1.370213 7.119794 3.456185 16 6 0 -1.475513 7.895920 5.810561 17 6 0 -2.183667 7.277728 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981140 4.681212 11.261764 20 6 0 0.123521 6.433290 8.681887 21 6 0 -0.110640 6.362415 10.063650 22 6 0 0.819984 5.786450 10.912741 23 6 0 2.016237 5.273095 10.389648 24 6 0 2.265767 5.345089 9.011974 25 6 0 1.325306 5.920466 8.171765 26 6 0 0.072419 9.645730 2.731197 27 6 0 1.188947 9.284089 1.975301 28 6 0 1.303910 9.708466 0.660229 29 6 0 0.340402 10.492300 0.044443 30 6 0 -0.778136 10.860160 0.785752 31 6 0 -0.890999 10.436036 2.100111 32 1 0 3.997996 11.886385 6.081031 33 1 0 0.798182 12.634451 3.524746 34 1 0 0.897264 7.979433 5.330464 35 1 0 -2.210773 8.980012 4.144357 36 1 0 -2.733859 7.070155 8.961175 37 1 0 -1.020701 6.775751 10.485752 38 1 0 0.630788 5.739120 11.979701 39 1 0 3.190628 4.947989 8.607386 40 1 0 1.513731 5.969275 7.105189 41 1 0 1.961284 8.671038 2.422531 42 1 0 0.463683 10.805045 -0.986289 43 1 0 -1.564406 11.471542 0.356838 44 1 0 -0.941933 11.087649 4.836919 45 1 0 -0.251066 10.115323 6.147009 46 1 0 -0.490817 6.496985 3.635828 47 1 0 -2.265862 6.520274 3.637767 48 1 0 -1.371835 7.427830 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928090 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638670 4.246594 4.795970 0.000000 5 N 5.447369 3.883062 5.609916 2.853089 0.000000 6 N 5.940213 5.185089 6.193170 3.086291 1.350519 7 N 7.633296 5.323897 5.678410 4.517559 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385853 9 N 9.349134 12.699272 13.139703 9.010133 10.180091 10 C 7.220181 5.842959 6.181289 4.074883 2.083277 11 C 6.595753 4.016520 5.282769 3.829027 1.345632 12 C 4.088669 3.015228 5.833948 2.422634 1.446396 13 C 4.036795 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715516 3.808438 5.597356 2.963925 5.059468 16 C 1.737146 4.234039 7.161893 2.932419 4.269136 17 C 1.714592 6.346909 9.525773 4.976481 5.928269 18 C 2.543190 6.359241 8.774849 4.071425 5.348608 19 C 8.188743 11.582811 12.240495 7.975553 9.180445 20 C 3.982807 7.642867 9.471026 4.747996 6.061516 21 C 4.699173 8.734739 10.828176 6.070639 7.055268 22 C 6.073736 9.959957 11.623366 6.957524 7.966073 23 C 6.764582 10.225697 11.202770 6.762266 8.013333 24 C 6.297175 9.316257 9.897205 5.605893 7.153572 25 C 4.981848 7.996996 8.961061 4.468063 6.130018 26 C 5.268141 2.374805 3.627136 2.359971 3.017733 27 C 6.424996 3.624294 2.348533 2.650550 3.665882 28 C 7.595487 4.078087 1.344938 4.036190 4.683276 29 C 7.844371 3.617332 2.353043 4.949958 5.155220 30 C 6.932234 2.343675 3.610296 4.800116 4.714073 31 C 5.611852 1.354363 4.068912 3.688246 3.681701 32 H 8.008382 6.917912 6.820378 4.797007 3.125481 33 H 6.775785 3.409980 5.107027 4.323317 2.135986 34 H 4.098260 4.781082 5.739779 0.978055 3.251790 35 H 2.846023 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257885 10.605625 6.040243 6.851765 37 H 4.423353 8.746747 11.359921 6.573325 7.305051 38 H 6.769948 10.822323 12.672189 7.978533 8.813816 39 H 7.122430 9.754852 9.733854 5.794118 7.481692 40 H 4.926473 7.376948 7.951198 3.621272 5.634117 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124650 43 H 7.374773 2.555546 4.510125 5.769686 5.443064 44 H 4.150109 2.316543 6.160258 3.362021 2.072114 45 H 3.497708 3.846421 6.772704 2.720712 2.044753 46 H 4.208353 4.651580 5.471098 2.631254 5.190636 47 H 3.463423 4.388636 6.572774 3.946066 5.962721 48 H 4.611396 3.467152 4.882060 3.366138 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454172 6.447377 0.000000 9 N 9.196320 11.292826 7.632420 0.000000 10 C 1.321811 1.358183 5.751522 9.978822 0.000000 11 C 2.203509 1.322465 5.677506 11.358569 2.087323 12 C 2.435166 3.603378 3.376510 10.048979 3.474087 13 C 3.297620 4.423129 2.970255 10.011176 4.295849 14 C 4.612386 5.903875 2.477502 10.051142 5.733962 15 C 5.743764 6.946225 3.172085 10.364841 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992591 17 C 6.040682 8.045461 2.306748 7.760498 7.356299 18 C 5.254936 7.380243 1.378678 6.862403 6.562665 19 C 8.263182 10.416550 6.486573 1.163234 9.130123 20 C 5.645802 7.885288 2.462908 5.393072 6.872488 21 C 6.557990 8.809321 3.732670 4.832399 7.739378 22 C 7.283194 9.534979 4.877862 3.510335 8.358307 23 C 7.209319 9.425752 5.089824 2.592202 8.194242 24 C 6.387450 8.565408 4.252134 3.510752 7.376243 25 C 5.554412 7.757671 2.871247 4.833405 6.675373 26 C 4.022029 4.382245 4.426713 11.344539 4.658214 27 C 4.395686 4.503189 5.181389 11.507773 4.786466 28 C 5.481032 5.080229 6.530862 12.820565 5.633195 29 C 6.173669 5.529222 7.207713 13.914087 6.303695 30 C 5.914323 5.426684 6.690327 13.789432 6.206280 31 C 4.907489 4.872128 5.365872 12.571372 5.432713 32 H 2.101094 2.151207 6.372888 9.687496 1.081956 33 H 3.232378 2.149389 6.170399 12.301072 3.147187 34 H 3.264268 5.060683 1.905898 8.162670 4.412985 35 H 5.086835 6.130624 3.322062 10.947667 6.144325 36 H 6.910970 8.933549 3.350827 7.717497 8.209981 37 H 6.924938 9.126937 4.073587 5.635912 8.128574 38 H 8.113066 10.343721 5.835920 3.493380 9.155626 39 H 6.647572 8.716865 4.891956 3.494457 7.518514 40 H 5.144657 7.245307 2.525597 5.647240 6.244070 41 H 4.187483 4.578702 4.923093 10.697839 4.595470 42 H 7.121452 6.255958 8.280707 14.914977 7.129186 43 H 6.711336 6.091820 7.452587 14.704128 6.973307 44 H 3.263088 3.954702 4.085541 10.978417 4.118127 45 H 2.526088 4.187405 2.767281 9.223272 3.753218 46 H 5.648324 6.986860 2.989967 9.638031 6.684665 47 H 6.643143 7.932923 3.470414 10.546622 7.753333 48 H 6.086294 6.954979 4.179103 11.326740 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393573 1.554151 0.000000 14 C 4.798815 2.543742 1.566094 0.000000 15 C 5.901551 3.918838 2.564226 1.534456 0.000000 16 C 5.454815 2.969534 2.522536 1.504352 2.481239 17 C 7.214743 4.789585 4.817585 3.915574 4.672456 18 C 6.681892 4.387856 4.269905 3.670712 4.346585 19 C 10.396086 8.971879 8.927517 8.919751 9.263262 20 C 7.401571 5.369087 5.282513 4.933460 5.478183 21 C 8.388034 6.411969 6.528066 6.146228 6.768954 22 C 9.270423 7.492043 7.594602 7.344517 7.885112 23 C 9.277151 7.683348 7.628590 7.543233 7.934183 24 C 8.395134 6.839705 6.597524 6.598952 6.872898 25 C 7.416473 5.641266 5.342366 5.236999 5.562455 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753830 3.588186 2.534659 3.622759 3.664217 28 C 4.417608 4.729975 3.809727 4.770057 4.655054 29 C 4.715410 5.090298 4.354601 5.125926 5.093131 30 C 4.371142 4.400294 3.851730 4.424434 4.633801 31 C 3.675126 3.114060 2.564708 3.127963 3.614698 32 H 3.132323 4.461040 5.220124 6.638138 7.643813 33 H 1.081054 2.858479 3.602593 4.874226 5.926050 34 H 4.417121 2.666547 1.923658 2.469574 3.064857 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131739 5.747473 5.876873 4.951728 5.671587 37 H 8.626603 6.565094 6.820512 6.312853 7.046654 38 H 10.105377 8.352769 8.556135 8.275189 8.863441 39 H 8.648305 7.296850 6.938621 7.074621 7.214768 40 H 6.871355 5.155332 4.626823 4.613652 4.791248 41 H 4.049923 3.829036 2.726348 3.862652 3.817548 42 H 5.548071 6.138614 5.438495 6.176473 6.056387 43 H 5.011819 5.081148 4.701149 5.099716 5.346155 44 H 2.716410 1.091080 2.189686 2.810755 4.222998 45 H 3.299287 1.091271 2.177346 2.733167 4.179260 46 H 6.092734 4.227577 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028468 2.502826 3.717664 1.403255 22 C 5.979247 4.406238 3.774358 2.452339 2.424906 23 C 6.327682 5.206756 4.270213 1.428968 2.800870 24 C 5.545535 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764145 2.486930 3.718283 1.402677 26 C 3.865284 6.247858 5.755889 10.289688 6.762625 27 C 4.871917 7.235854 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224667 7.967875 12.730215 9.097204 31 C 4.534455 6.863057 6.616152 11.491185 7.769878 32 H 6.779105 7.959118 7.076890 8.932441 7.177204 33 H 5.731345 7.622681 7.225764 11.308437 8.093557 34 H 2.422300 4.171968 3.156872 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828979 2.741366 2.729879 4.583014 2.163435 38 H 6.866336 5.069032 4.648033 2.675586 3.408045 39 H 6.187519 5.883565 4.634031 2.675963 3.408639 40 H 3.784653 4.035362 2.687912 4.592332 2.152666 41 H 4.887855 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059208 9.629357 13.923136 10.616100 43 H 6.521969 8.787874 8.672029 13.626737 9.876210 44 H 3.379323 5.139136 5.008468 9.884916 6.130419 45 H 2.556994 3.927557 3.540468 8.132493 4.485899 46 H 2.766967 4.795898 4.187356 8.573588 5.083717 47 H 2.690369 4.482041 4.395356 9.436021 5.582102 48 H 3.436368 5.706808 5.403095 10.241335 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790751 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036078 9.076924 9.030517 7.921771 6.711714 27 C 8.697499 9.604553 9.358083 8.135725 7.051859 28 C 10.080741 10.987738 10.716414 9.471846 8.412644 29 C 10.846378 11.853055 11.707766 10.517482 9.376837 30 C 10.332215 11.439074 11.456816 10.361085 9.131169 31 C 8.978937 10.109824 10.189426 9.146407 7.884628 32 H 7.953389 8.405616 8.138007 7.374252 6.863427 33 H 9.106133 10.073631 10.139038 9.241118 8.182312 34 H 5.102321 5.998080 5.845658 4.729280 3.534906 35 H 6.804440 8.074363 8.403125 7.546242 6.171280 36 H 2.932170 4.252800 5.275734 5.289111 4.292059 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246776 9.039196 8.661639 7.387516 6.404983 42 H 11.923421 12.918984 12.744601 11.533598 10.414964 43 H 11.065208 12.224265 12.324732 11.274530 10.011891 44 H 7.094900 8.253646 8.566949 7.790855 6.554491 45 H 5.426243 6.526751 6.825527 6.107177 4.917460 46 H 6.440461 7.428089 7.307346 6.150492 4.919898 47 H 6.779519 7.936383 8.091954 7.127329 5.814928 48 H 7.831841 8.934885 8.934863 7.822087 6.539876 26 27 28 29 30 26 C 0.000000 27 C 1.395993 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626018 5.614243 6.433236 7.194572 7.204482 33 H 3.176303 3.711927 4.125846 4.112284 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302151 8.312179 9.600519 10.033457 9.220983 37 H 8.340553 9.143417 10.514064 11.166301 10.527642 38 H 10.055258 10.628563 12.014127 12.850192 12.390102 39 H 8.143807 8.172701 9.454055 10.591844 10.577467 40 H 5.892835 6.116308 7.454065 8.466911 8.313164 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938694 4.996663 4.060854 45 H 3.463082 4.490850 5.717363 6.142740 5.438352 46 H 3.324182 3.653341 4.731685 5.436131 5.219462 47 H 4.007232 4.726327 5.636805 5.956642 5.402031 48 H 2.666371 3.192233 3.926185 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469429 0.000000 33 H 3.117041 4.163293 0.000000 34 H 4.434857 5.044023 4.993959 0.000000 35 H 2.835621 7.123660 4.774165 3.473888 0.000000 36 H 7.861264 8.764084 8.543503 5.214777 5.207965 37 H 9.150600 8.408773 9.278378 5.630669 6.818235 38 H 11.044598 9.160855 10.911456 7.021565 8.942621 39 H 9.440496 7.428031 9.520436 5.018704 8.083995 40 H 7.126393 6.498666 7.599746 2.751439 5.630541 41 H 3.369672 5.279325 4.275082 3.172779 4.523959 42 H 3.390752 7.975443 4.879350 6.933501 6.066876 43 H 2.136528 7.992421 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672526 3.645167 2.555725 45 H 4.109715 4.603862 3.784599 2.558796 3.023243 46 H 4.246727 7.427926 6.272347 2.645034 3.063049 47 H 4.425813 8.602360 6.839905 3.872948 2.511967 48 H 3.061891 7.887104 5.750255 3.740992 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312124 0.000000 38 H 4.712112 2.456400 0.000000 39 H 6.303039 4.960268 4.307108 0.000000 40 H 4.764309 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803401 10.084932 7.322896 5.424676 42 H 11.096202 12.249340 13.921509 11.566328 9.484687 43 H 9.735216 11.177700 13.144219 11.542904 9.235264 44 H 6.029986 7.106897 9.060880 8.306016 6.113353 45 H 4.832891 5.528994 7.345006 6.678327 4.606770 46 H 5.806813 6.876041 8.452962 6.377210 4.041429 47 H 5.372156 6.964954 8.865023 7.546023 5.158676 48 H 6.702964 8.111829 9.923885 8.087059 5.702571 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539380 0.000000 45 H 4.566420 7.202120 6.090178 1.771737 0.000000 46 H 3.494480 6.390182 6.053973 4.766583 4.410882 47 H 4.896054 6.869613 5.980936 4.904250 4.824943 48 H 3.557452 5.127822 4.538187 4.413580 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524273514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000021 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3642 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3642 726. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000013 0.000000787 0.000000432 2 9 0.000000357 0.000001135 0.000000680 3 9 -0.000000497 0.000000259 -0.000000162 4 8 -0.000000161 -0.000000070 -0.000000099 5 7 0.000000868 -0.000000277 0.000000447 6 7 0.000000587 -0.000000481 0.000000035 7 7 0.000001326 -0.000000486 0.000000298 8 7 -0.000000107 0.000000057 -0.000000023 9 7 -0.000000380 -0.000002116 -0.000001173 10 6 0.000001021 -0.000000916 0.000000209 11 6 0.000000720 -0.000000304 0.000000501 12 6 0.000000667 0.000000315 0.000000340 13 6 -0.000000004 0.000000326 0.000000210 14 6 -0.000000192 0.000000644 0.000000163 15 6 -0.000000749 0.000000879 0.000000011 16 6 -0.000000239 0.000000475 0.000000233 17 6 -0.000000004 0.000000351 0.000000118 18 6 -0.000000103 0.000000003 -0.000000161 19 6 -0.000000389 -0.000001709 -0.000001029 20 6 -0.000000178 -0.000000449 -0.000000394 21 6 -0.000000017 -0.000000633 -0.000000287 22 6 -0.000000112 -0.000001035 -0.000000484 23 6 -0.000000233 -0.000001349 -0.000000763 24 6 -0.000000449 -0.000001152 -0.000000783 25 6 -0.000000445 -0.000000698 -0.000000573 26 6 -0.000000029 0.000000508 0.000000189 27 6 -0.000000266 0.000000292 0.000000039 28 6 -0.000000350 0.000000531 0.000000013 29 6 -0.000000140 0.000000864 0.000000326 30 6 0.000000033 0.000001092 0.000000606 31 6 0.000000070 0.000000936 0.000000441 32 1 0.000001143 -0.000001207 0.000000050 33 1 0.000000975 0.000000217 0.000000575 34 1 -0.000000182 -0.000000143 -0.000000187 35 1 -0.000000034 0.000000997 0.000000436 36 1 0.000000010 0.000000364 0.000000177 37 1 0.000000171 -0.000000448 -0.000000087 38 1 0.000000056 -0.000001172 -0.000000496 39 1 -0.000000631 -0.000001357 -0.000000985 40 1 -0.000000517 -0.000000621 -0.000000551 41 1 -0.000000391 -0.000000001 -0.000000187 42 1 -0.000000212 0.000001017 0.000000351 43 1 0.000000184 0.000001410 0.000000741 44 1 0.000000691 0.000000468 0.000000649 45 1 0.000000578 0.000000069 0.000000287 46 1 -0.000000848 0.000000546 -0.000000205 47 1 -0.000000852 0.000001078 0.000000029 48 1 -0.000000758 0.000001004 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 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= 2.73D-11 DEPred=-1.60D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.08479912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -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 0.000202 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.776133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090259 6 7 0 2.126698 10.941881 5.936929 7 7 0 2.679305 12.653603 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766431 4.199191 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457619 12.233498 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119803 3.456187 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110665 6.362368 10.063644 22 6 0 0.819963 5.786410 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265796 5.345153 9.011982 25 6 0 1.325331 5.920523 8.171773 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492296 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081052 33 1 0 0.798228 12.634423 3.524724 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020747 6.775658 10.485742 38 1 0 0.630748 5.739041 11.979690 39 1 0 3.190678 4.948096 8.607399 40 1 0 1.513775 5.969368 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609921 2.853082 0.000000 6 N 5.940215 5.185097 6.193193 3.086295 1.350519 7 N 7.633311 5.323911 5.678402 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180067 10 C 7.220187 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829008 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471023 4.747995 6.061508 21 C 4.699171 8.734756 10.828188 6.070654 7.055295 22 C 6.073735 9.959969 11.623376 6.957536 7.966090 23 C 6.764584 10.225696 11.202766 6.762264 8.013314 24 C 6.297178 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961042 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106989 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746778 11.359945 6.573354 7.305110 38 H 6.769945 10.822344 12.672207 7.978553 8.813853 39 H 7.122434 9.754827 9.733822 5.794084 7.481612 40 H 4.926479 7.376920 7.951163 3.621225 5.634029 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160256 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720714 2.044752 46 H 4.208345 4.651577 5.471091 2.631255 5.190633 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203509 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048971 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743767 6.946217 3.172090 10.364850 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040679 8.045469 2.306748 7.760500 7.356298 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130079 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510336 8.358315 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387383 8.565329 4.252131 3.510752 7.376160 25 C 5.554345 7.757596 2.871243 4.833405 6.675294 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503181 5.181387 11.507768 4.786476 28 C 5.481053 5.080226 6.530860 12.820560 5.633211 29 C 6.173689 5.529227 7.207712 13.914083 6.303713 30 C 5.914339 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687437 1.081956 33 H 3.232378 2.149389 6.170390 12.301044 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924992 9.127002 4.073595 5.635910 8.128631 38 H 8.113098 10.343759 5.835925 3.493380 9.155659 39 H 6.647474 8.716747 4.891951 3.494457 7.518393 40 H 5.144552 7.245192 2.525589 5.647239 6.243950 41 H 4.187501 4.578686 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711351 6.091835 7.452588 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978412 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986845 2.989974 9.638043 6.684660 47 H 6.643143 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346585 19 C 10.396056 8.971872 8.927514 8.919752 9.263270 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388062 6.411998 6.528083 6.146234 6.768951 22 C 9.270440 7.492065 7.594615 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395071 6.839675 6.597506 6.598949 6.872912 25 C 7.416412 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715406 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923657 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131756 5.747488 5.876878 4.951727 5.671580 37 H 8.626668 6.565148 6.820543 6.312864 7.046646 38 H 10.105417 8.352804 8.556155 8.275195 8.863437 39 H 8.648209 7.296801 6.938591 7.074615 7.214788 40 H 6.871256 5.155273 4.626784 4.613645 4.791272 41 H 4.049901 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126699 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076872 8.932386 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706803 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921753 6.711696 27 C 8.697513 9.604564 9.358080 8.135706 7.051840 28 C 10.080754 10.987749 10.716411 9.471828 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109837 10.189424 9.146391 7.884612 32 H 7.953403 8.405618 8.137959 7.374157 6.863340 33 H 9.106165 10.073652 10.139019 9.241062 8.182259 34 H 5.102334 5.998091 5.845656 4.729262 3.534884 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387496 6.404961 42 H 11.923435 12.918995 12.744598 11.533581 10.414947 43 H 11.065223 12.224278 12.324731 11.274515 10.011877 44 H 7.094933 8.253671 8.566948 7.790830 6.554466 45 H 5.426276 6.526776 6.825526 6.107149 4.917429 46 H 6.440459 7.428090 7.307356 6.150512 4.919917 47 H 6.779507 7.936376 8.091962 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194596 7.204503 33 H 3.176284 3.711895 4.125814 4.112262 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340582 9.143443 10.514090 11.166328 10.527671 38 H 10.055278 10.628583 12.014146 12.850211 12.390122 39 H 8.143778 8.172669 9.454024 10.591815 10.577439 40 H 5.892800 6.116271 7.454030 8.466880 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150630 8.408827 9.278446 5.630695 6.818246 38 H 11.044619 9.160884 10.911499 7.021582 8.942627 39 H 9.440468 7.427894 9.520348 5.018675 8.083987 40 H 7.126362 6.498537 7.599657 2.751392 5.630533 41 H 3.369672 5.279338 4.275046 3.172778 4.523959 42 H 3.390752 7.975469 4.879328 6.933501 6.066878 43 H 2.136528 7.992443 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272328 2.645040 3.063049 47 H 4.425813 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750241 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803426 10.084950 7.322862 5.424635 42 H 11.096204 12.249367 13.921529 11.566298 9.484656 43 H 9.735222 11.177729 13.144239 11.542877 9.235237 44 H 6.030008 7.106955 9.060919 8.305973 6.113304 45 H 4.832905 5.529053 7.345045 6.678281 4.606712 46 H 5.806806 6.876032 8.452959 6.377236 4.041461 47 H 5.372143 6.964930 8.865009 7.546056 5.158716 48 H 6.702957 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771736 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528223084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000022 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2822 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3052 2485. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000039 0.000000818 0.000000301 2 9 0.000000294 0.000001144 0.000000713 3 9 -0.000000539 0.000000289 -0.000000151 4 8 -0.000000200 -0.000000055 -0.000000132 5 7 0.000000767 -0.000000014 0.000000236 6 7 0.000000929 -0.000000722 0.000000170 7 7 0.000000928 -0.000000519 0.000000269 8 7 -0.000000323 0.000000086 -0.000000041 9 7 -0.000000403 -0.000002098 -0.000001189 10 6 0.000000996 -0.000000913 0.000000256 11 6 0.000001073 -0.000000110 0.000000426 12 6 0.000000449 0.000000098 0.000000415 13 6 0.000000080 0.000000358 0.000000118 14 6 -0.000000220 0.000000720 0.000000227 15 6 -0.000000658 0.000000804 0.000000001 16 6 -0.000000024 0.000000498 0.000000098 17 6 0.000000030 0.000000313 0.000000189 18 6 -0.000000108 -0.000000024 -0.000000069 19 6 -0.000000330 -0.000001775 -0.000000984 20 6 -0.000000201 -0.000000468 -0.000000245 21 6 0.000000019 -0.000000609 -0.000000318 22 6 -0.000000022 -0.000001040 -0.000000533 23 6 -0.000000369 -0.000001269 -0.000000781 24 6 -0.000000481 -0.000001174 -0.000000807 25 6 -0.000000390 -0.000000783 -0.000000530 26 6 -0.000000048 0.000000532 0.000000242 27 6 -0.000000272 0.000000333 -0.000000008 28 6 -0.000000272 0.000000444 0.000000106 29 6 -0.000000185 0.000000903 0.000000307 30 6 0.000000058 0.000001112 0.000000484 31 6 0.000000158 0.000000893 0.000000537 32 1 0.000001108 -0.000001194 0.000000033 33 1 0.000000999 0.000000140 0.000000648 34 1 -0.000000178 -0.000000154 -0.000000157 35 1 -0.000000062 0.000000974 0.000000426 36 1 0.000000074 0.000000346 0.000000216 37 1 0.000000167 -0.000000382 -0.000000100 38 1 0.000000083 -0.000001149 -0.000000504 39 1 -0.000000650 -0.000001388 -0.000000973 40 1 -0.000000560 -0.000000624 -0.000000603 41 1 -0.000000374 0.000000010 -0.000000222 42 1 -0.000000210 0.000001012 0.000000354 43 1 0.000000173 0.000001408 0.000000750 44 1 0.000000689 0.000000498 0.000000555 45 1 0.000000572 0.000000065 0.000000378 46 1 -0.000000893 0.000000552 -0.000000226 47 1 -0.000000875 0.000001087 0.000000045 48 1 -0.000000761 0.000001024 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000032 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= -2.14D-11 DEPred=-1.78D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.98184531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 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-0.00000 0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.352381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979819 6.699718 2 9 0 -1.992311 10.817542 2.789942 3 9 0 2.392332 9.343757 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110673 11.215307 5.090258 6 7 0 2.126700 10.941888 5.936917 7 7 0 2.679279 12.653631 4.564464 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199170 11.971753 10 6 0 3.039802 11.829206 5.581818 11 6 0 1.457595 12.233517 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370217 7.119797 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110649 6.362399 10.063649 22 6 0 0.819976 5.786436 10.912739 23 6 0 2.016238 5.273098 10.389649 24 6 0 2.265776 5.345109 9.011977 25 6 0 1.325314 5.920484 8.171768 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284087 1.975300 28 6 0 1.303907 9.708463 0.660227 29 6 0 0.340399 10.492299 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998000 11.886377 6.081035 33 1 0 0.798194 12.634444 3.524740 34 1 0 0.897263 7.979434 5.330464 35 1 0 -2.210774 8.980015 4.144359 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020716 6.775720 10.485749 38 1 0 0.630774 5.739092 11.979698 39 1 0 3.190644 4.948023 8.607391 40 1 0 1.513746 5.969306 7.105194 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941930 11.087652 4.836918 45 1 0 -0.251066 10.115326 6.147009 46 1 0 -0.490821 6.496987 3.635828 47 1 0 -2.265866 6.520277 3.637770 48 1 0 -1.371840 7.427833 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928093 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447374 3.883064 5.609918 2.853087 0.000000 6 N 5.940215 5.185091 6.193177 3.086292 1.350519 7 N 7.633301 5.323900 5.678409 4.517554 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385851 9 N 9.349135 12.699271 13.139704 9.010132 10.180086 10 C 7.220184 5.842962 6.181294 4.074881 2.083277 11 C 6.595758 4.016522 5.282766 3.829022 1.345632 12 C 4.088674 3.015227 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715513 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976481 5.928273 18 C 2.543190 6.359242 8.774849 4.071425 5.348609 19 C 8.188744 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747996 6.061515 21 C 4.699172 8.734745 10.828181 6.070645 7.055279 22 C 6.073735 9.959961 11.623371 6.957529 7.966081 23 C 6.764583 10.225697 11.202770 6.762266 8.013329 24 C 6.297176 9.316252 9.897201 5.605887 7.153557 25 C 4.981849 7.996991 8.961056 4.468056 6.130003 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595487 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008384 6.917914 6.820385 4.797006 3.125481 33 H 6.775792 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851770 37 H 4.423352 8.746757 11.359929 6.573335 7.305072 38 H 6.769947 10.822331 12.672196 7.978541 8.813831 39 H 7.122431 9.754845 9.733845 5.794107 7.481668 40 H 4.926475 7.376939 7.951187 3.621257 5.634090 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150116 2.316543 6.160258 3.362021 2.072114 45 H 3.497713 3.846420 6.772705 2.720713 2.044753 46 H 4.208350 4.651579 5.471096 2.631255 5.190635 47 H 3.463418 4.388636 6.572773 3.946066 5.962721 48 H 4.611393 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196313 11.292817 7.632421 0.000000 10 C 1.321811 1.358183 5.751517 9.978812 0.000000 11 C 2.203509 1.322465 5.677503 11.358562 2.087323 12 C 2.435166 3.603377 3.376510 10.048978 3.474087 13 C 3.297621 4.423127 2.970255 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172086 10.364843 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040683 8.045465 2.306748 7.760499 7.356300 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263176 10.416542 6.486573 1.163234 9.130114 20 C 5.645799 7.885285 2.462908 5.393072 6.872484 21 C 6.558000 8.809332 3.732671 4.832399 7.739388 22 C 7.283201 9.534987 4.877863 3.510335 8.358314 23 C 7.209314 9.425745 5.089825 2.592202 8.194234 24 C 6.387431 8.565386 4.252133 3.510752 7.376220 25 C 5.554393 7.757650 2.871246 4.833405 6.675351 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395691 4.503187 5.181388 11.507773 4.786469 28 C 5.481038 5.080229 6.530861 12.820565 5.633200 29 C 6.173675 5.529224 7.207713 13.914087 6.303700 30 C 5.914327 5.426687 6.690327 13.789432 6.206284 31 C 4.907492 4.872130 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372883 9.687484 1.081956 33 H 3.232378 2.149389 6.170397 12.301066 3.147187 34 H 3.264266 5.060677 1.905897 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910971 8.933554 3.350827 7.717498 8.209984 37 H 6.924959 9.126961 4.073590 5.635911 8.128596 38 H 8.113081 10.343738 5.835922 3.493380 9.155641 39 H 6.647543 8.716831 4.891954 3.494457 7.518479 40 H 5.144624 7.245273 2.525595 5.647240 6.244033 41 H 4.187488 4.578698 4.923092 10.697839 4.595472 42 H 7.121458 6.255960 8.280707 14.914977 7.129192 43 H 6.711340 6.091824 7.452587 14.704128 6.973312 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767281 9.223271 3.753217 46 H 5.648324 6.986856 2.989969 9.638034 6.684664 47 H 6.643143 7.932922 3.470415 10.546624 7.753332 48 H 6.086296 6.954977 4.179104 11.326743 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481239 17 C 7.214748 4.789590 4.817586 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396080 8.971878 8.927517 8.919751 9.263264 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388045 6.411979 6.528072 6.146230 6.768953 22 C 9.270431 7.492051 7.594607 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934184 24 C 8.395117 6.839696 6.597519 6.598951 6.872902 25 C 7.416455 5.641257 5.342360 5.236998 5.562459 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417116 2.666546 1.923658 2.469574 3.064858 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626626 6.565112 6.820522 6.312857 7.046651 38 H 10.105393 8.352782 8.556142 8.275191 8.863439 39 H 8.648277 7.296835 6.938612 7.074619 7.214774 40 H 6.871325 5.155313 4.626810 4.613650 4.791255 41 H 4.049917 3.829037 2.726348 3.862652 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227577 2.788826 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028467 2.502826 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097204 31 C 4.534456 6.863058 6.616153 11.491185 7.769878 32 H 6.779103 7.959118 7.076887 8.932429 7.177199 33 H 5.731346 7.622687 7.225765 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741363 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379325 5.139142 5.008471 9.884916 6.130421 45 H 2.556995 3.927562 3.540471 8.132492 4.485901 46 H 2.766967 4.795896 4.187356 8.573591 5.083718 47 H 2.690369 4.482038 4.395355 9.436023 5.582102 48 H 3.436368 5.706806 5.403094 10.241337 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036083 9.076929 9.030518 7.921766 6.711709 27 C 8.697504 9.604557 9.358083 8.135720 7.051854 28 C 10.080746 10.987742 10.716414 9.471841 8.412639 29 C 10.846383 11.853059 11.707766 10.517477 9.376832 30 C 10.332220 11.439079 11.456817 10.361081 9.131164 31 C 8.978942 10.109829 10.189426 9.146402 7.884623 32 H 7.953398 8.405622 8.137997 7.374226 6.863403 33 H 9.106145 10.073640 10.139034 9.241102 8.182297 34 H 5.102326 5.998084 5.845658 4.729275 3.534900 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932168 4.252798 5.275735 5.289113 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246781 9.039200 8.661639 7.387511 6.404977 42 H 11.923426 12.918989 12.744601 11.533594 10.414959 43 H 11.065213 12.224270 12.324732 11.274526 10.011887 44 H 7.094911 8.253655 8.566949 7.790847 6.554483 45 H 5.426255 6.526761 6.825528 6.107168 4.917451 46 H 6.440460 7.428089 7.307349 6.150498 4.919904 47 H 6.779514 7.936380 8.091956 7.127335 5.814935 48 H 7.831840 8.934885 8.934865 7.822091 6.539880 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194578 7.204487 33 H 3.176298 3.711919 4.125838 4.112278 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340563 9.143426 10.514073 11.166310 10.527652 38 H 10.055265 10.628571 12.014134 12.850199 12.390109 39 H 8.143798 8.172691 9.454046 10.591836 10.577459 40 H 5.892824 6.116296 7.454054 8.466901 8.313155 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993953 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861265 8.764085 8.543511 5.214778 5.207965 37 H 9.150610 8.408795 9.278401 5.630678 6.818239 38 H 11.044606 9.160870 10.911472 7.021571 8.942623 39 H 9.440488 7.427991 9.520411 5.018695 8.083992 40 H 7.126383 6.498627 7.599719 2.751424 5.630538 41 H 3.369672 5.279329 4.275073 3.172779 4.523959 42 H 3.390752 7.975450 4.879345 6.933501 6.066877 43 H 2.136528 7.992427 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672529 3.645167 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312117 0.000000 38 H 4.712109 2.456400 0.000000 39 H 6.303042 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803410 10.084939 7.322886 5.424663 42 H 11.096203 12.249349 13.921517 11.566319 9.484677 43 H 9.735218 11.177709 13.144226 11.542896 9.235256 44 H 6.029993 7.106916 9.060894 8.306003 6.113337 45 H 4.832896 5.529014 7.345020 6.678313 4.606751 46 H 5.806810 6.876038 8.452960 6.377218 4.041439 47 H 5.372151 6.964946 8.865018 7.546033 5.158688 48 H 6.702961 8.111827 9.923884 8.087064 5.702577 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053972 4.766584 4.410882 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524848864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000013 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3052 2485. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000035 0.000000778 0.000000426 2 9 0.000000334 0.000001142 0.000000693 3 9 -0.000000511 0.000000268 -0.000000155 4 8 -0.000000137 -0.000000076 -0.000000118 5 7 0.000000737 -0.000000349 0.000000433 6 7 0.000000684 -0.000000499 0.000000074 7 7 0.000001335 -0.000000575 0.000000418 8 7 -0.000000143 0.000000096 -0.000000123 9 7 -0.000000404 -0.000002096 -0.000001195 10 6 0.000001034 -0.000000791 0.000000104 11 6 0.000000871 -0.000000206 0.000000500 12 6 0.000000599 0.000000267 0.000000354 13 6 -0.000000021 0.000000316 0.000000194 14 6 -0.000000203 0.000000677 0.000000195 15 6 -0.000000731 0.000000868 0.000000019 16 6 -0.000000172 0.000000458 0.000000195 17 6 -0.000000075 0.000000350 0.000000149 18 6 -0.000000145 0.000000008 -0.000000120 19 6 -0.000000373 -0.000001729 -0.000001013 20 6 -0.000000162 -0.000000469 -0.000000337 21 6 -0.000000041 -0.000000624 -0.000000262 22 6 -0.000000080 -0.000001049 -0.000000507 23 6 -0.000000232 -0.000001350 -0.000000746 24 6 -0.000000450 -0.000001159 -0.000000760 25 6 -0.000000412 -0.000000713 -0.000000597 26 6 -0.000000044 0.000000519 0.000000211 27 6 -0.000000250 0.000000296 0.000000013 28 6 -0.000000337 0.000000519 0.000000025 29 6 -0.000000149 0.000000872 0.000000332 30 6 0.000000052 0.000001092 0.000000571 31 6 0.000000082 0.000000933 0.000000448 32 1 0.000001088 -0.000001216 0.000000025 33 1 0.000000938 0.000000213 0.000000550 34 1 -0.000000182 -0.000000151 -0.000000168 35 1 -0.000000037 0.000000990 0.000000433 36 1 0.000000039 0.000000366 0.000000171 37 1 0.000000178 -0.000000432 -0.000000095 38 1 0.000000057 -0.000001161 -0.000000491 39 1 -0.000000634 -0.000001365 -0.000000990 40 1 -0.000000532 -0.000000619 -0.000000570 41 1 -0.000000379 -0.000000003 -0.000000192 42 1 -0.000000212 0.000001014 0.000000356 43 1 0.000000183 0.000001408 0.000000746 44 1 0.000000686 0.000000483 0.000000622 45 1 0.000000582 0.000000064 0.000000312 46 1 -0.000000854 0.000000545 -0.000000209 47 1 -0.000000854 0.000001083 0.000000032 48 1 -0.000000758 0.000001011 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000031 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= 8.64D-12 DEPred=-8.35D-12 R=-1.03D+00 Trust test=-1.03D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.81148987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.742996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090260 6 7 0 2.126698 10.941880 5.936929 7 7 0 2.679305 12.653604 4.564463 8 7 0 -0.489482 7.380063 6.492418 9 7 0 3.766430 4.199191 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457618 12.233499 4.281784 12 6 0 -0.109580 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344858 4.380030 15 6 0 -1.370228 7.119803 3.456186 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819964 5.786411 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265796 5.345152 9.011982 25 6 0 1.325331 5.920521 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886353 6.081052 33 1 0 0.798227 12.634424 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980023 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020746 6.775661 10.485742 38 1 0 0.630749 5.739043 11.979690 39 1 0 3.190677 4.948094 8.607399 40 1 0 1.513774 5.969366 7.105201 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609921 2.853082 0.000000 6 N 5.940216 5.185097 6.193193 3.086294 1.350519 7 N 7.633311 5.323911 5.678403 4.517541 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180067 10 C 7.220188 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829008 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747995 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055294 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764583 10.225696 11.202767 6.762264 8.013314 24 C 6.297177 9.316242 9.897187 5.605873 7.153520 25 C 4.981851 7.996982 8.961043 4.468041 6.129966 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106990 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746778 11.359944 6.573353 7.305109 38 H 6.769946 10.822344 12.672207 7.978553 8.813852 39 H 7.122434 9.754828 9.733823 5.794085 7.481613 40 H 4.926479 7.376921 7.951164 3.621226 5.634031 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160255 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631255 5.190633 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447361 0.000000 9 N 9.196287 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203509 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130079 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558009 8.809344 3.732674 4.832399 7.739396 22 C 7.283204 9.534990 4.877865 3.510335 8.358314 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387383 8.565330 4.252131 3.510752 7.376161 25 C 5.554346 7.757598 2.871243 4.833405 6.675296 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481053 5.080227 6.530860 12.820560 5.633211 29 C 6.173689 5.529227 7.207712 13.914083 6.303713 30 C 5.914338 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687437 1.081956 33 H 3.232378 2.149389 6.170390 12.301044 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924990 9.127000 4.073595 5.635910 8.128629 38 H 8.113097 10.343758 5.835925 3.493380 9.155657 39 H 6.647476 8.716749 4.891951 3.494457 7.518395 40 H 5.144553 7.245194 2.525590 5.647239 6.243952 41 H 4.187501 4.578687 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711350 6.091835 7.452587 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978412 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932918 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672451 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971872 8.927514 8.919752 9.263270 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270439 7.492064 7.594614 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395072 6.839676 6.597507 6.598949 6.872912 25 C 7.416413 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131756 5.747488 5.876878 4.951727 5.671580 37 H 8.626666 6.565146 6.820542 6.312863 7.046646 38 H 10.105415 8.352803 8.556155 8.275195 8.863438 39 H 8.648211 7.296802 6.938592 7.074615 7.214788 40 H 6.871258 5.155274 4.626785 4.613645 4.791272 41 H 4.049902 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076873 8.932386 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706803 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697512 9.604563 9.358080 8.135707 7.051840 28 C 10.080754 10.987748 10.716411 9.471828 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953402 8.405617 8.137959 7.374158 6.863341 33 H 9.106164 10.073651 10.139019 9.241063 8.182260 34 H 5.102334 5.998090 5.845656 4.729262 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923434 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224277 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790831 6.554467 45 H 5.426275 6.526776 6.825525 6.107149 4.917430 46 H 6.440459 7.428091 7.307357 6.150512 4.919917 47 H 6.779507 7.936377 8.091963 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194595 7.204502 33 H 3.176285 3.711895 4.125814 4.112262 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340581 9.143443 10.514089 11.166327 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172670 9.454024 10.591815 10.577440 40 H 5.892801 6.116271 7.454031 8.466880 8.313135 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150629 8.408825 9.278444 5.630694 6.818245 38 H 11.044618 9.160883 10.911497 7.021582 8.942627 39 H 9.440469 7.427896 9.520350 5.018676 8.083987 40 H 7.126363 6.498540 7.599659 2.751393 5.630533 41 H 3.369672 5.279338 4.275047 3.172778 4.523959 42 H 3.390752 7.975469 4.879329 6.933501 6.066878 43 H 2.136528 7.992443 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272328 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061888 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084950 7.322863 5.424636 42 H 11.096204 12.249366 13.921528 11.566299 9.484657 43 H 9.735222 11.177728 13.144239 11.542878 9.235237 44 H 6.030008 7.106954 9.060918 8.305974 6.113305 45 H 4.832906 5.529051 7.345044 6.678282 4.606713 46 H 5.806806 6.876033 8.452959 6.377236 4.041461 47 H 5.372143 6.964931 8.865009 7.546056 5.158716 48 H 6.702957 8.111825 9.923884 8.087077 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528063000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3595 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2818 2697. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000047 0.000000819 0.000000320 2 9 0.000000305 0.000001140 0.000000711 3 9 -0.000000532 0.000000284 -0.000000153 4 8 -0.000000193 -0.000000059 -0.000000124 5 7 0.000000819 -0.000000024 0.000000254 6 7 0.000000885 -0.000000719 0.000000182 7 7 0.000000943 -0.000000538 0.000000277 8 7 -0.000000281 0.000000075 -0.000000022 9 7 -0.000000394 -0.000002105 -0.000001181 10 6 0.000001000 -0.000000905 0.000000238 11 6 0.000001006 -0.000000106 0.000000403 12 6 0.000000471 0.000000133 0.000000402 13 6 0.000000068 0.000000335 0.000000136 14 6 -0.000000209 0.000000707 0.000000216 15 6 -0.000000676 0.000000815 -0.000000001 16 6 -0.000000050 0.000000500 0.000000129 17 6 0.000000036 0.000000322 0.000000160 18 6 -0.000000105 -0.000000026 -0.000000076 19 6 -0.000000339 -0.000001765 -0.000000990 20 6 -0.000000199 -0.000000461 -0.000000272 21 6 0.000000012 -0.000000610 -0.000000313 22 6 -0.000000038 -0.000001036 -0.000000530 23 6 -0.000000350 -0.000001281 -0.000000781 24 6 -0.000000481 -0.000001167 -0.000000806 25 6 -0.000000395 -0.000000773 -0.000000539 26 6 -0.000000051 0.000000534 0.000000234 27 6 -0.000000265 0.000000326 -0.000000004 28 6 -0.000000284 0.000000460 0.000000093 29 6 -0.000000181 0.000000898 0.000000311 30 6 0.000000059 0.000001108 0.000000500 31 6 0.000000144 0.000000901 0.000000520 32 1 0.000001124 -0.000001200 0.000000047 33 1 0.000001003 0.000000144 0.000000650 34 1 -0.000000187 -0.000000146 -0.000000168 35 1 -0.000000058 0.000000981 0.000000425 36 1 0.000000064 0.000000348 0.000000212 37 1 0.000000169 -0.000000391 -0.000000099 38 1 0.000000078 -0.000001150 -0.000000501 39 1 -0.000000649 -0.000001387 -0.000000978 40 1 -0.000000556 -0.000000627 -0.000000593 41 1 -0.000000379 0.000000010 -0.000000217 42 1 -0.000000210 0.000001013 0.000000353 43 1 0.000000174 0.000001408 0.000000750 44 1 0.000000689 0.000000492 0.000000568 45 1 0.000000575 0.000000067 0.000000366 46 1 -0.000000884 0.000000551 -0.000000222 47 1 -0.000000870 0.000001087 0.000000042 48 1 -0.000000760 0.000001020 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000027 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -1.96D-11 DEPred=-7.74D-12 R= 2.53D+00 Trust test= 2.53D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.25606906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-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 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.220160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343755 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215306 5.090258 6 7 0 2.126700 10.941887 5.936918 7 7 0 2.679284 12.653626 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971753 10 6 0 3.039804 11.829203 5.581819 11 6 0 1.457599 12.233514 4.281789 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277724 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681219 11.261765 20 6 0 0.123520 6.433291 8.681887 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819974 5.786431 10.912738 23 6 0 2.016239 5.273100 10.389649 24 6 0 2.265780 5.345117 9.011978 25 6 0 1.325318 5.920491 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081037 33 1 0 0.798200 12.634441 3.524737 34 1 0 0.897262 7.979434 5.330464 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070149 8.961173 37 1 0 -1.020722 6.775709 10.485748 38 1 0 0.630769 5.739082 11.979696 39 1 0 3.190650 4.948036 8.607393 40 1 0 1.513751 5.969317 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087654 4.836917 45 1 0 -0.251066 10.115326 6.147008 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447375 3.883064 5.609918 2.853086 0.000000 6 N 5.940215 5.185092 6.193179 3.086292 1.350519 7 N 7.633303 5.323902 5.678408 4.517552 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139703 9.010132 10.180084 10 C 7.220185 5.842963 6.181296 4.074880 2.083277 11 C 6.595761 4.016524 5.282764 3.829020 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240494 7.975552 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623372 6.957531 7.966083 23 C 6.764583 10.225697 11.202770 6.762266 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468053 6.129996 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008384 6.917916 6.820388 4.797005 3.125481 33 H 6.775796 3.409984 5.107014 4.323308 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746761 11.359933 6.573339 7.305080 38 H 6.769947 10.822333 12.672199 7.978543 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481659 40 H 4.926476 7.376936 7.951183 3.621251 5.634079 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150119 2.316543 6.160257 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572772 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196310 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087324 12 C 2.435166 3.603377 3.376510 10.048977 3.474087 13 C 3.297621 4.423126 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040683 8.045466 2.306748 7.760499 7.356301 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387423 8.565377 4.252132 3.510752 7.376210 25 C 5.554385 7.757641 2.871245 4.833405 6.675341 26 C 4.022034 4.382244 4.426713 11.344538 4.658217 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173677 5.529224 7.207713 13.914087 6.303702 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933556 3.350827 7.717498 8.209984 37 H 6.924966 9.126969 4.073591 5.635911 8.128603 38 H 8.113085 10.343743 5.835922 3.493380 9.155646 39 H 6.647531 8.716817 4.891954 3.494457 7.518464 40 H 5.144611 7.245259 2.525594 5.647240 6.244019 41 H 4.187490 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684663 47 H 6.643143 7.932921 3.470416 10.546626 7.753332 48 H 6.086297 6.954977 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885111 23 C 9.277144 7.683348 7.628590 7.543234 7.934185 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416448 5.641253 5.342357 5.236998 5.562461 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753824 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770057 4.655052 29 C 4.715409 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131747 5.747480 5.876875 4.951728 5.671583 37 H 8.626634 6.565119 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648266 7.296829 6.938609 7.074618 7.214777 40 H 6.871313 5.155306 4.626806 4.613649 4.791258 41 H 4.049915 3.829037 2.726348 3.862651 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788826 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779102 7.959118 7.076885 8.932423 7.177196 33 H 5.731346 7.622689 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030517 7.921764 6.711706 27 C 8.697506 9.604559 9.358083 8.135718 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846384 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439081 11.456816 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884621 32 H 7.953400 8.405623 8.137991 7.374215 6.863392 33 H 9.106149 10.073643 10.139032 9.241096 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246782 9.039202 8.661638 7.387509 6.404974 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790844 6.554480 45 H 5.426259 6.526764 6.825528 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150501 4.919906 47 H 6.779512 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433245 7.194581 7.204490 33 H 3.176296 3.711915 4.125835 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454042 10.591832 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764085 8.543514 5.214778 5.207965 37 H 9.150614 8.408802 9.278410 5.630681 6.818240 38 H 11.044608 9.160875 10.911477 7.021573 8.942624 39 H 9.440484 7.427975 9.520400 5.018692 8.083991 40 H 7.126380 6.498611 7.599708 2.751418 5.630537 41 H 3.369672 5.279331 4.275069 3.172779 4.523959 42 H 3.390752 7.975453 4.879343 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672530 3.645166 2.555726 45 H 4.109714 4.603861 3.784601 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645036 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511968 48 H 3.061890 7.887106 5.750250 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803413 10.084942 7.322882 5.424658 42 H 11.096203 12.249353 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144229 11.542893 9.235252 44 H 6.029996 7.106924 9.060899 8.305998 6.113331 45 H 4.832898 5.529021 7.345025 6.678307 4.606744 46 H 5.806809 6.876036 8.452960 6.377221 4.041443 47 H 5.372149 6.964943 8.865016 7.546038 5.158693 48 H 6.702960 8.111826 9.923883 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494477 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525180896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3144 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2863 2404. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000781 0.000000399 2 9 0.000000333 0.000001143 0.000000693 3 9 -0.000000514 0.000000270 -0.000000155 4 8 -0.000000152 -0.000000071 -0.000000122 5 7 0.000000758 -0.000000250 0.000000364 6 7 0.000000728 -0.000000533 0.000000120 7 7 0.000001217 -0.000000546 0.000000325 8 7 -0.000000159 0.000000092 -0.000000104 9 7 -0.000000358 -0.000002126 -0.000001152 10 6 0.000001023 -0.000000855 0.000000168 11 6 0.000000916 -0.000000193 0.000000499 12 6 0.000000567 0.000000227 0.000000358 13 6 -0.000000004 0.000000325 0.000000183 14 6 -0.000000197 0.000000681 0.000000196 15 6 -0.000000722 0.000000858 0.000000018 16 6 -0.000000194 0.000000472 0.000000169 17 6 -0.000000049 0.000000344 0.000000143 18 6 -0.000000140 -0.000000001 -0.000000094 19 6 -0.000000566 -0.000001610 -0.000001188 20 6 -0.000000180 -0.000000457 -0.000000354 21 6 -0.000000007 -0.000000645 -0.000000216 22 6 0.000000041 -0.000001100 -0.000000551 23 6 -0.000000193 -0.000001371 -0.000000703 24 6 -0.000000471 -0.000001168 -0.000000633 25 6 -0.000000362 -0.000000746 -0.000000569 26 6 -0.000000036 0.000000516 0.000000218 27 6 -0.000000256 0.000000300 0.000000015 28 6 -0.000000328 0.000000507 0.000000036 29 6 -0.000000150 0.000000875 0.000000325 30 6 0.000000047 0.000001097 0.000000563 31 6 0.000000086 0.000000928 0.000000461 32 1 0.000001106 -0.000001207 0.000000032 33 1 0.000000969 0.000000189 0.000000585 34 1 -0.000000174 -0.000000153 -0.000000165 35 1 -0.000000040 0.000000989 0.000000435 36 1 0.000000034 0.000000360 0.000000186 37 1 0.000000156 -0.000000429 -0.000000097 38 1 0.000000044 -0.000001160 -0.000000523 39 1 -0.000000657 -0.000001344 -0.000000994 40 1 -0.000000534 -0.000000609 -0.000000587 41 1 -0.000000382 -0.000000001 -0.000000196 42 1 -0.000000211 0.000001015 0.000000355 43 1 0.000000182 0.000001409 0.000000746 44 1 0.000000686 0.000000488 0.000000618 45 1 0.000000580 0.000000064 0.000000320 46 1 -0.000000861 0.000000548 -0.000000212 47 1 -0.000000857 0.000001083 0.000000034 48 1 -0.000000758 0.000001013 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000036 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 3.14D-11 DEPred=-5.22D-12 R=-6.01D+00 Trust test=-6.01D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.66192262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 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1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.146371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699717 2 9 0 -1.992311 10.817551 2.789944 3 9 0 2.392319 9.343743 -0.040619 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110684 11.215300 5.090258 6 7 0 2.126700 10.941880 5.936930 7 7 0 2.679311 12.653598 4.564459 8 7 0 -0.489483 7.380065 6.492420 9 7 0 3.766431 4.199194 11.971754 10 6 0 3.039816 11.829183 5.581827 11 6 0 1.457624 12.233495 4.281780 12 6 0 -0.109578 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370232 7.119806 3.456188 16 6 0 -1.475518 7.895927 5.810565 17 6 0 -2.183675 7.277716 8.054574 18 6 0 -0.864122 7.030264 7.772279 19 6 0 2.981151 4.681236 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110671 6.362355 10.063643 22 6 0 0.819957 5.786397 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265803 5.345168 9.011985 25 6 0 1.325338 5.920537 8.171775 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284081 1.975296 28 6 0 1.303897 9.708455 0.660223 29 6 0 0.340392 10.492295 0.044439 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998010 11.886349 6.081051 33 1 0 0.798235 12.634419 3.524719 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980027 4.144366 36 1 0 -2.733868 7.070137 8.961169 37 1 0 -1.020760 6.775634 10.485740 38 1 0 0.630736 5.739017 11.979687 39 1 0 3.190690 4.948122 8.607403 40 1 0 1.513787 5.969393 7.105206 41 1 0 1.961270 8.671025 2.422525 42 1 0 0.463671 10.805037 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941921 11.087662 4.836915 45 1 0 -0.251066 10.115331 6.147007 46 1 0 -0.490836 6.496993 3.635825 47 1 0 -2.265881 6.520288 3.637774 48 1 0 -1.371858 7.427843 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447387 3.883069 5.609921 2.853082 0.000000 6 N 5.940219 5.185097 6.193196 3.086296 1.350519 7 N 7.633316 5.323911 5.678401 4.517538 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180065 10 C 7.220191 5.842971 6.181307 4.074874 2.083277 11 C 6.595777 4.016532 5.282751 3.829005 1.345632 12 C 4.088689 3.015227 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932420 4.269136 17 C 1.714591 6.346919 9.525772 4.976484 5.928282 18 C 2.543190 6.359246 8.774848 4.071426 5.348609 19 C 8.188744 11.582808 12.240490 7.975549 9.180422 20 C 3.982807 7.642870 9.471024 4.747996 6.061509 21 C 4.699171 8.734760 10.828192 6.070659 7.055306 22 C 6.073734 9.959973 11.623380 6.957540 7.966099 23 C 6.764584 10.225696 11.202767 6.762264 8.013314 24 C 6.297178 9.316239 9.897183 5.605869 7.153509 25 C 4.981852 7.996978 8.961038 4.468035 6.129955 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714081 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008387 6.917924 6.820406 4.797002 3.125481 33 H 6.775817 3.409993 5.106984 4.323289 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040247 6.851782 37 H 4.423350 8.746787 11.359952 6.573363 7.305129 38 H 6.769945 10.822350 12.672213 7.978560 8.813867 39 H 7.122434 9.754821 9.733815 5.794076 7.481595 40 H 4.926480 7.376913 7.951155 3.621213 5.634008 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150138 2.316543 6.160256 3.362021 2.072115 45 H 3.497726 3.846417 6.772706 2.720715 2.044752 46 H 4.208342 4.651577 5.471089 2.631256 5.190632 47 H 3.463404 4.388636 6.572770 3.946067 5.962721 48 H 4.611385 3.467148 4.882057 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447359 0.000000 9 N 9.196284 11.292777 7.632421 0.000000 10 C 1.321811 1.358183 5.751502 9.978771 0.000000 11 C 2.203509 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474086 13 C 3.297625 4.423121 2.970253 10.011172 4.295849 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743767 6.946216 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040683 8.045474 2.306748 7.760500 7.356302 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263149 10.416505 6.486573 1.163234 9.130076 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558022 8.809357 3.732675 4.832399 7.739409 22 C 7.283214 9.535001 4.877866 3.510335 8.358325 23 C 7.209290 9.425715 5.089825 2.592202 8.194201 24 C 6.387371 8.565316 4.252130 3.510752 7.376146 25 C 5.554333 7.757583 2.871242 4.833405 6.675281 26 C 4.022044 4.382242 4.426712 11.344535 4.658224 27 C 4.395707 4.503180 5.181386 11.507768 4.786477 28 C 5.481056 5.080225 6.530860 12.820560 5.633213 29 C 6.173691 5.529227 7.207712 13.914083 6.303715 30 C 5.914340 5.426695 6.690327 13.789428 6.206298 31 C 4.907502 4.872136 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687434 1.081956 33 H 3.232378 2.149389 6.170389 12.301042 3.147187 34 H 3.264262 5.060659 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910973 8.933567 3.350827 7.717501 8.209988 37 H 6.925012 9.127024 4.073597 5.635910 8.128653 38 H 8.113114 10.343776 5.835926 3.493380 9.155676 39 H 6.647454 8.716724 4.891950 3.494457 7.518369 40 H 5.144528 7.245167 2.525587 5.647239 6.243924 41 H 4.187504 4.578684 4.923089 10.697834 4.595477 42 H 7.121476 6.255965 8.280706 14.914972 7.129208 43 H 6.711352 6.091836 7.452588 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526081 4.187406 2.767279 9.223266 3.753214 46 H 5.648327 6.986843 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546634 7.753330 48 H 6.086303 6.954972 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214761 4.789602 4.817591 3.915574 4.672449 18 C 6.681893 4.387864 4.269908 3.670713 4.346585 19 C 10.396054 8.971871 8.927514 8.919752 9.263272 20 C 7.401562 5.369090 5.282514 4.933461 5.478187 21 C 8.388073 6.412007 6.528088 6.146235 6.768950 22 C 9.270449 7.492072 7.594619 7.344523 7.885111 23 C 9.277126 7.683344 7.628588 7.543235 7.934192 24 C 8.395060 6.839668 6.597502 6.598949 6.872915 25 C 7.416401 5.641227 5.342341 5.236995 5.562473 26 C 3.319586 2.518513 1.525002 2.538038 2.997855 27 C 3.753812 3.588187 2.534659 3.622758 3.664213 28 C 4.417594 4.729976 3.809727 4.770056 4.655050 29 C 4.715405 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081053 2.858480 3.602579 4.874222 5.926036 34 H 4.417099 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131762 5.747492 5.876879 4.951727 5.671577 37 H 8.626688 6.565163 6.820551 6.312866 7.046644 38 H 10.105432 8.352815 8.556162 8.275197 8.863436 39 H 8.648190 7.296789 6.938584 7.074614 7.214793 40 H 6.871234 5.155258 4.626774 4.613643 4.791278 41 H 4.049899 3.829037 2.726348 3.862650 3.817544 42 H 5.548066 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092718 4.227578 2.788825 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171189 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616156 11.491182 7.769879 32 H 6.779096 7.959116 7.076874 8.932383 7.177176 33 H 5.731349 7.622706 7.225770 11.308410 8.093553 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741355 2.729880 4.583012 2.163436 38 H 6.866340 5.069026 4.648033 2.675586 3.408045 39 H 6.187516 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035372 2.687914 4.592330 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379334 5.139161 5.008482 9.884913 6.130427 45 H 2.556997 3.927575 3.540478 8.132488 4.485904 46 H 2.766967 4.795891 4.187358 8.573601 5.083723 47 H 2.690367 4.482028 4.395353 9.436032 5.582104 48 H 3.436368 5.706801 5.403095 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036098 9.076940 9.030516 7.921750 6.711692 27 C 8.697517 9.604567 9.358080 8.135703 7.051835 28 C 10.080759 10.987753 10.716411 9.471825 8.412622 29 C 10.846396 11.853070 11.707764 10.517461 9.376816 30 C 10.332235 11.439090 11.456815 10.361066 9.131149 31 C 8.978957 10.109841 10.189425 9.146387 7.884608 32 H 7.953415 8.405629 8.137957 7.374142 6.863325 33 H 9.106175 10.073661 10.139018 9.241051 8.182249 34 H 5.102339 5.998094 5.845656 4.729258 3.534879 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932161 4.252795 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246792 9.039210 8.661635 7.387492 6.404957 42 H 11.923439 12.918999 12.744598 11.533578 10.414943 43 H 11.065228 12.224282 12.324731 11.274512 10.011873 44 H 7.094941 8.253678 8.566949 7.790824 6.554460 45 H 5.426286 6.526784 6.825526 6.107142 4.917422 46 H 6.440458 7.428090 7.307358 6.150516 4.919922 47 H 6.779503 7.936373 8.091963 7.127356 5.814957 48 H 7.831839 8.934887 8.934873 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194598 7.204504 33 H 3.176281 3.711890 4.125809 4.112257 3.624209 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340590 9.143451 10.514098 11.166336 10.527679 38 H 10.055284 10.628589 12.014152 12.850217 12.390128 39 H 8.143771 8.172662 9.454017 10.591808 10.577433 40 H 5.892791 6.116261 7.454022 8.466872 8.313126 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653333 4.731677 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926181 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044008 4.993935 0.000000 35 H 2.835623 7.123659 4.774170 3.473888 0.000000 36 H 7.861271 8.764084 8.543535 5.214780 5.207965 37 H 9.150638 8.408849 9.278465 5.630702 6.818249 38 H 11.044625 9.160903 10.911513 7.021587 8.942629 39 H 9.440462 7.427868 9.520330 5.018668 8.083985 40 H 7.126354 6.498510 7.599637 2.751380 5.630530 41 H 3.369672 5.279340 4.275041 3.172778 4.523958 42 H 3.390752 7.975472 4.879325 6.933501 6.066878 43 H 2.136528 7.992445 4.119444 6.556798 4.579393 44 H 2.813769 5.156423 2.672538 3.645167 2.555728 45 H 4.109713 4.603858 3.784605 2.558796 3.023237 46 H 4.246722 7.427923 6.272324 2.645041 3.063049 47 H 4.425812 8.602357 6.839897 3.872952 2.511968 48 H 3.061887 7.887110 5.750238 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312096 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303053 4.960268 4.307108 0.000000 40 H 4.764327 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803433 10.084956 7.322855 5.424625 42 H 11.096205 12.249375 13.921535 11.566292 9.484649 43 H 9.735223 11.177737 13.144245 11.542871 9.235229 44 H 6.030013 7.106970 9.060930 8.305962 6.113291 45 H 4.832911 5.529069 7.345057 6.678269 4.606697 46 H 5.806804 6.876030 8.452957 6.377242 4.041469 47 H 5.372139 6.964924 8.865004 7.546064 5.158726 48 H 6.702955 8.111823 9.923882 8.087081 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771736 0.000000 46 H 3.494472 6.390173 6.053967 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528096989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3473. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2748 2604. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3473. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2360 1318. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000811 0.000000331 2 9 0.000000295 0.000001143 0.000000715 3 9 -0.000000537 0.000000288 -0.000000150 4 8 -0.000000172 -0.000000063 -0.000000132 5 7 0.000000699 -0.000000130 0.000000283 6 7 0.000000919 -0.000000694 0.000000158 7 7 0.000001039 -0.000000587 0.000000395 8 7 -0.000000293 0.000000098 -0.000000090 9 7 -0.000000435 -0.000002076 -0.000001219 10 6 0.000001007 -0.000000809 0.000000152 11 6 0.000001075 -0.000000085 0.000000429 12 6 0.000000460 0.000000125 0.000000409 13 6 0.000000049 0.000000347 0.000000131 14 6 -0.000000216 0.000000726 0.000000236 15 6 -0.000000669 0.000000810 0.000000002 16 6 -0.000000002 0.000000473 0.000000139 17 6 -0.000000007 0.000000321 0.000000174 18 6 -0.000000131 -0.000000018 -0.000000067 19 6 -0.000000192 -0.000001860 -0.000000856 20 6 -0.000000181 -0.000000477 -0.000000234 21 6 -0.000000026 -0.000000588 -0.000000341 22 6 -0.000000117 -0.000001000 -0.000000508 23 6 -0.000000365 -0.000001274 -0.000000786 24 6 -0.000000471 -0.000001163 -0.000000904 25 6 -0.000000416 -0.000000759 -0.000000574 26 6 -0.000000064 0.000000540 0.000000238 27 6 -0.000000258 0.000000328 -0.000000016 28 6 -0.000000281 0.000000458 0.000000096 29 6 -0.000000187 0.000000902 0.000000315 30 6 0.000000070 0.000001105 0.000000485 31 6 0.000000154 0.000000898 0.000000523 32 1 0.000001084 -0.000001208 0.000000029 33 1 0.000000955 0.000000160 0.000000606 34 1 -0.000000190 -0.000000153 -0.000000155 35 1 -0.000000058 0.000000976 0.000000422 36 1 0.000000083 0.000000352 0.000000202 37 1 0.000000186 -0.000000387 -0.000000104 38 1 0.000000085 -0.000001147 -0.000000475 39 1 -0.000000631 -0.000001403 -0.000000980 40 1 -0.000000563 -0.000000631 -0.000000586 41 1 -0.000000371 0.000000008 -0.000000217 42 1 -0.000000210 0.000001012 0.000000356 43 1 0.000000173 0.000001407 0.000000753 44 1 0.000000689 0.000000499 0.000000555 45 1 0.000000580 0.000000065 0.000000368 46 1 -0.000000886 0.000000550 -0.000000223 47 1 -0.000000872 0.000001088 0.000000043 48 1 -0.000000760 0.000001023 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000034 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= -5.55D-11 DEPred=-1.15D-11 R= 4.84D+00 Trust test= 4.84D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.40582449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 -0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00001 0.00001 2.58366 D16 0.54527 0.00000 0.00000 0.00001 0.00001 0.54528 D17 1.55609 0.00000 0.00000 0.00001 0.00001 1.55611 D18 -0.59005 0.00000 0.00000 0.00002 0.00002 -0.59003 D19 -2.62843 0.00000 0.00000 0.00002 0.00002 -2.62841 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 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0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.051139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979816 6.699717 2 9 0 -1.992311 10.817544 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936918 7 7 0 2.679285 12.653625 4.564464 8 7 0 -0.489480 7.380059 6.492418 9 7 0 3.766422 4.199175 11.971753 10 6 0 3.039805 11.829201 5.581820 11 6 0 1.457600 12.233513 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981144 4.681221 11.261765 20 6 0 0.123520 6.433291 8.681887 21 6 0 -0.110653 6.362392 10.063648 22 6 0 0.819973 5.786430 10.912738 23 6 0 2.016239 5.273101 10.389649 24 6 0 2.265781 5.345120 9.011979 25 6 0 1.325319 5.920493 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436038 2.100111 32 1 0 3.998003 11.886371 6.081038 33 1 0 0.798201 12.634440 3.524737 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210775 8.980018 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020724 6.775706 10.485747 38 1 0 0.630767 5.739080 11.979696 39 1 0 3.190652 4.948041 8.607393 40 1 0 1.513753 5.969321 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941928 11.087654 4.836917 45 1 0 -0.251066 10.115327 6.147008 46 1 0 -0.490824 6.496988 3.635827 47 1 0 -2.265869 6.520279 3.637770 48 1 0 -1.371844 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883065 5.609919 2.853086 0.000000 6 N 5.940216 5.185092 6.193180 3.086292 1.350519 7 N 7.633304 5.323902 5.678409 4.517552 2.192204 8 N 2.556038 5.270970 7.405500 2.759833 4.385849 9 N 9.349135 12.699270 13.139703 9.010132 10.180082 10 C 7.220186 5.842964 6.181297 4.074879 2.083277 11 C 6.595762 4.016524 5.282764 3.829020 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240494 7.975552 9.180437 20 C 3.982807 7.642868 9.471026 4.747996 6.061513 21 C 4.699172 8.734747 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202770 6.762266 8.013326 24 C 6.297176 9.316250 9.897198 5.605884 7.153548 25 C 4.981850 7.996989 8.961053 4.468052 6.129994 26 C 5.268144 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844373 3.617332 2.353043 4.949958 5.155224 30 C 6.932237 2.343675 3.610296 4.800116 4.714077 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917916 6.820389 4.797005 3.125481 33 H 6.775797 3.409985 5.107013 4.323308 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251785 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746762 11.359933 6.573340 7.305082 38 H 6.769947 10.822334 12.672199 7.978544 8.813837 39 H 7.122432 9.754840 9.733840 5.794102 7.481655 40 H 4.926476 7.376934 7.951182 3.621249 5.634075 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150121 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447370 0.000000 9 N 9.196307 11.292809 7.632421 0.000000 10 C 1.321811 1.358183 5.751514 9.978804 0.000000 11 C 2.203509 1.322465 5.677502 11.358556 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423126 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040683 8.045467 2.306748 7.760499 7.356301 18 C 5.254933 7.380242 1.378678 6.862403 6.562661 19 C 8.263171 10.416535 6.486573 1.163234 9.130107 20 C 5.645796 7.885282 2.462908 5.393072 6.872480 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534988 4.877864 3.510335 8.358315 23 C 7.209309 9.425739 5.089825 2.592202 8.194227 24 C 6.387420 8.565374 4.252132 3.510752 7.376206 25 C 5.554382 7.757638 2.871245 4.833405 6.675338 26 C 4.022034 4.382244 4.426713 11.344538 4.658218 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481041 5.080229 6.530861 12.820565 5.633202 29 C 6.173677 5.529225 7.207713 13.914087 6.303703 30 C 5.914329 5.426689 6.690327 13.789431 6.206287 31 C 4.907493 4.872132 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372879 9.687474 1.081956 33 H 3.232378 2.149389 6.170395 12.301062 3.147187 34 H 3.264265 5.060674 1.905897 8.162669 4.412978 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933557 3.350827 7.717498 8.209985 37 H 6.924968 9.126971 4.073591 5.635911 8.128605 38 H 8.113086 10.343743 5.835922 3.493380 9.155647 39 H 6.647526 8.716812 4.891953 3.494457 7.518459 40 H 5.144607 7.245254 2.525593 5.647240 6.244014 41 H 4.187490 4.578697 4.923092 10.697839 4.595473 42 H 7.121461 6.255962 8.280707 14.914976 7.129195 43 H 6.711342 6.091826 7.452587 14.704127 6.973315 44 H 3.263087 3.954704 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986855 2.989971 9.638037 6.684663 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396075 8.971876 8.927517 8.919751 9.263266 20 C 7.401568 5.369088 5.282514 4.933461 5.478185 21 C 8.388049 6.411984 6.528075 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344520 7.885112 23 C 9.277142 7.683347 7.628590 7.543234 7.934186 24 C 8.395107 6.839691 6.597516 6.598951 6.872905 25 C 7.416446 5.641251 5.342357 5.236998 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753824 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675128 3.114060 2.564708 3.127963 3.614696 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081054 2.858479 3.602588 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626636 6.565120 6.820527 6.312858 7.046650 38 H 10.105399 8.352787 8.556146 8.275192 8.863439 39 H 8.648262 7.296827 6.938607 7.074618 7.214778 40 H 6.871309 5.155303 4.626804 4.613649 4.791260 41 H 4.049915 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.223000 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944613 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992589 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616154 11.491184 7.769878 32 H 6.779102 7.959118 7.076884 8.932420 7.177194 33 H 5.731347 7.622690 7.225766 11.308428 8.093556 34 H 2.422300 4.171969 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521970 8.787877 8.672031 13.626737 9.876211 44 H 3.379327 5.139146 5.008474 9.884915 6.130422 45 H 2.556995 3.927565 3.540472 8.132491 4.485902 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482035 4.395355 9.436026 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030517 7.921763 6.711706 27 C 8.697507 9.604559 9.358083 8.135717 7.051851 28 C 10.080748 10.987744 10.716413 9.471839 8.412636 29 C 10.846385 11.853061 11.707766 10.517474 9.376829 30 C 10.332223 11.439081 11.456816 10.361078 9.131162 31 C 8.978945 10.109831 10.189426 9.146400 7.884621 32 H 7.953400 8.405623 8.137989 7.374210 6.863388 33 H 9.106149 10.073643 10.139031 9.241093 8.182288 34 H 5.102328 5.998086 5.845658 4.729272 3.534896 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289115 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246783 9.039202 8.661638 7.387508 6.404974 42 H 11.923428 12.918991 12.744600 11.533591 10.414956 43 H 11.065215 12.224272 12.324732 11.274523 10.011885 44 H 7.094916 8.253659 8.566949 7.790843 6.554479 45 H 5.426260 6.526764 6.825527 6.107164 4.917446 46 H 6.440460 7.428090 7.307351 6.150502 4.919908 47 H 6.779513 7.936379 8.091958 7.127340 5.814940 48 H 7.831840 8.934886 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626023 5.614250 6.433246 7.194582 7.204490 33 H 3.176296 3.711915 4.125834 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514077 11.166314 10.527656 38 H 10.055269 10.628574 12.014137 12.850202 12.390112 39 H 8.143794 8.172687 9.454041 10.591831 10.577455 40 H 5.892819 6.116290 7.454049 8.466896 8.313150 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653338 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044017 4.993950 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861267 8.764085 8.543515 5.214778 5.207965 37 H 9.150614 8.408804 9.278411 5.630682 6.818240 38 H 11.044609 9.160875 10.911478 7.021574 8.942624 39 H 9.440483 7.427969 9.520397 5.018691 8.083991 40 H 7.126378 6.498606 7.599705 2.751416 5.630537 41 H 3.369672 5.279331 4.275068 3.172779 4.523959 42 H 3.390752 7.975454 4.879343 6.933501 6.066877 43 H 2.136528 7.992430 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672530 3.645167 2.555726 45 H 4.109714 4.603861 3.784601 2.558796 3.023241 46 H 4.246725 7.427925 6.272340 2.645037 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511967 48 H 3.061889 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322881 5.424657 42 H 11.096203 12.249354 13.921520 11.566315 9.484673 43 H 9.735219 11.177714 13.144229 11.542892 9.235251 44 H 6.029998 7.106926 9.060900 8.305996 6.113329 45 H 4.832899 5.529023 7.345026 6.678305 4.606742 46 H 5.806809 6.876037 8.452960 6.377223 4.041445 47 H 5.372149 6.964942 8.865016 7.546040 5.158695 48 H 6.702960 8.111826 9.923884 8.087068 5.702581 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494477 6.390178 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525193017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000018 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2953 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3527 3449. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000035 0.000000798 0.000000413 2 9 0.000000346 0.000001138 0.000000685 3 9 -0.000000499 0.000000263 -0.000000164 4 8 -0.000000167 -0.000000071 -0.000000105 5 7 0.000000951 -0.000000282 0.000000482 6 7 0.000000531 -0.000000464 -0.000000041 7 7 0.000001353 -0.000000430 0.000000277 8 7 -0.000000194 0.000000081 -0.000000025 9 7 -0.000000419 -0.000002089 -0.000001208 10 6 0.000001023 -0.000000963 0.000000267 11 6 0.000000651 -0.000000351 0.000000515 12 6 0.000000664 0.000000337 0.000000362 13 6 -0.000000010 0.000000329 0.000000186 14 6 -0.000000201 0.000000671 0.000000156 15 6 -0.000000733 0.000000867 0.000000011 16 6 -0.000000104 0.000000438 0.000000235 17 6 -0.000000011 0.000000336 0.000000155 18 6 -0.000000081 0.000000019 -0.000000218 19 6 -0.000000288 -0.000001778 -0.000000936 20 6 -0.000000188 -0.000000458 -0.000000366 21 6 -0.000000021 -0.000000631 -0.000000283 22 6 -0.000000120 -0.000001033 -0.000000489 23 6 -0.000000285 -0.000001316 -0.000000802 24 6 -0.000000455 -0.000001146 -0.000000806 25 6 -0.000000434 -0.000000706 -0.000000576 26 6 -0.000000037 0.000000512 0.000000203 27 6 -0.000000277 0.000000301 0.000000042 28 6 -0.000000335 0.000000515 0.000000034 29 6 -0.000000149 0.000000877 0.000000319 30 6 0.000000034 0.000001097 0.000000590 31 6 0.000000096 0.000000914 0.000000460 32 1 0.000001148 -0.000001194 0.000000042 33 1 0.000000984 0.000000216 0.000000571 34 1 -0.000000177 -0.000000145 -0.000000184 35 1 -0.000000044 0.000000993 0.000000434 36 1 0.000000018 0.000000361 0.000000183 37 1 0.000000169 -0.000000444 -0.000000087 38 1 0.000000060 -0.000001175 -0.000000488 39 1 -0.000000623 -0.000001361 -0.000000981 40 1 -0.000000522 -0.000000617 -0.000000556 41 1 -0.000000384 -0.000000000 -0.000000196 42 1 -0.000000211 0.000001016 0.000000350 43 1 0.000000182 0.000001410 0.000000742 44 1 0.000000688 0.000000464 0.000000634 45 1 0.000000574 0.000000066 0.000000287 46 1 -0.000000855 0.000000547 -0.000000208 47 1 -0.000000857 0.000001080 0.000000032 48 1 -0.000000758 0.000001008 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000045 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 4.09D-11 DEPred=-1.05D-11 R=-3.89D+00 Trust test=-3.89D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.80905497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 -0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 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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=-1.586468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965501 7.979808 6.699717 2 9 0 -1.992312 10.817553 2.789944 3 9 0 2.392316 9.343740 -0.040621 4 8 0 1.083736 8.428030 4.481592 5 7 0 1.110686 11.215298 5.090259 6 7 0 2.126700 10.941877 5.936933 7 7 0 2.679319 12.653590 4.564460 8 7 0 -0.489483 7.380067 6.492420 9 7 0 3.766434 4.199201 11.971756 10 6 0 3.039819 11.829176 5.581830 11 6 0 1.457631 12.233490 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053060 9.196332 4.183065 14 6 0 -1.352619 8.344862 4.380031 15 6 0 -1.370235 7.119808 3.456188 16 6 0 -1.475519 7.895927 5.810565 17 6 0 -2.183676 7.277713 8.054572 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981153 4.681242 11.261767 20 6 0 0.123519 6.433294 8.681887 21 6 0 -0.110675 6.362348 10.063642 22 6 0 0.819953 5.786391 10.912733 23 6 0 2.016245 5.273115 10.389651 24 6 0 2.265808 5.345180 9.011986 25 6 0 1.325342 5.920547 8.171777 26 6 0 0.072412 9.645730 2.731194 27 6 0 1.188933 9.284080 1.975295 28 6 0 1.303895 9.708454 0.660222 29 6 0 0.340390 10.492294 0.044439 30 6 0 -0.778142 10.860163 0.785751 31 6 0 -0.891004 10.436042 2.100111 32 1 0 3.998013 11.886341 6.081057 33 1 0 0.798245 12.634415 3.524716 34 1 0 0.897257 7.979437 5.330463 35 1 0 -2.210779 8.980029 4.144367 36 1 0 -2.733870 7.070132 8.961167 37 1 0 -1.020768 6.775619 10.485738 38 1 0 0.630729 5.739005 11.979686 39 1 0 3.190699 4.948142 8.607406 40 1 0 1.513794 5.969409 7.105208 41 1 0 1.961267 8.671023 2.422524 42 1 0 0.463669 10.805036 -0.986295 43 1 0 -1.564410 11.471550 0.356839 44 1 0 -0.941919 11.087665 4.836913 45 1 0 -0.251067 10.115332 6.147006 46 1 0 -0.490839 6.496994 3.635824 47 1 0 -2.265884 6.520290 3.637775 48 1 0 -1.371862 7.427845 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928104 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447389 3.883071 5.609923 2.853080 0.000000 6 N 5.940219 5.185099 6.193201 3.086295 1.350518 7 N 7.633319 5.323915 5.678402 4.517534 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385840 9 N 9.349136 12.699268 13.139698 9.010128 10.180060 10 C 7.220192 5.842974 6.181311 4.074872 2.083277 11 C 6.595781 4.016535 5.282749 3.829002 1.345632 12 C 4.088693 3.015227 5.833949 2.422634 1.446395 13 C 4.036803 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715502 3.808435 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346920 9.525772 4.976484 5.928284 18 C 2.543190 6.359247 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180417 20 C 3.982807 7.642870 9.471024 4.747996 6.061506 21 C 4.699170 8.734763 10.828194 6.070662 7.055309 22 C 6.073734 9.959975 11.623382 6.957543 7.966100 23 C 6.764584 10.225696 11.202767 6.762264 8.013309 24 C 6.297179 9.316236 9.897181 5.605866 7.153498 25 C 4.981853 7.996975 8.961035 4.468031 6.129944 26 C 5.268148 2.374805 3.627136 2.359971 3.017738 27 C 6.424999 3.624294 2.348533 2.650549 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844376 3.617332 2.353043 4.949958 5.155230 30 C 6.932242 2.343675 3.610296 4.800115 4.714084 31 C 5.611862 1.354363 4.068912 3.688246 3.681710 32 H 8.008387 6.917927 6.820411 4.797000 3.125481 33 H 6.775823 3.409997 5.106979 4.323285 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251776 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040247 6.851784 37 H 4.423349 8.746792 11.359956 6.573367 7.305138 38 H 6.769944 10.822354 12.672216 7.978563 8.813872 39 H 7.122435 9.754817 9.733811 5.794071 7.481579 40 H 4.926481 7.376908 7.951149 3.621205 5.633992 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877832 4.504662 2.597954 5.994367 6.124660 43 H 7.374783 2.555546 4.510125 5.769686 5.443075 44 H 4.150144 2.316542 6.160254 3.362021 2.072115 45 H 3.497729 3.846415 6.772707 2.720715 2.044752 46 H 4.208340 4.651576 5.471087 2.631256 5.190632 47 H 3.463401 4.388635 6.572769 3.946068 5.962720 48 H 4.611383 3.467147 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454152 6.447355 0.000000 9 N 9.196276 11.292766 7.632421 0.000000 10 C 1.321811 1.358183 5.751497 9.978759 0.000000 11 C 2.203508 1.322465 5.677490 11.358526 2.087324 12 C 2.435165 3.603377 3.376508 10.048968 3.474086 13 C 3.297625 4.423120 2.970253 10.011171 4.295848 14 C 4.612384 5.903870 2.477503 10.051144 5.733958 15 C 5.743767 6.946215 3.172092 10.364855 6.793017 16 C 4.719084 6.438230 1.305107 8.894050 5.992582 17 C 6.040682 8.045475 2.306748 7.760501 7.356301 18 C 5.254924 7.380235 1.378678 6.862404 6.562650 19 C 8.263141 10.416495 6.486574 1.163234 9.130065 20 C 5.645780 7.885265 2.462908 5.393073 6.872460 21 C 6.558023 8.809359 3.732676 4.832399 7.739409 22 C 7.283214 9.535000 4.877867 3.510335 8.358323 23 C 7.209282 9.425706 5.089825 2.592202 8.194191 24 C 6.387356 8.565299 4.252130 3.510752 7.376128 25 C 5.554318 7.757568 2.871241 4.833405 6.675264 26 C 4.022046 4.382243 4.426712 11.344535 4.658226 27 C 4.395710 4.503180 5.181386 11.507768 4.786480 28 C 5.481060 5.080226 6.530860 12.820560 5.633217 29 C 6.173696 5.529230 7.207712 13.914083 6.303720 30 C 5.914344 5.426699 6.690327 13.789427 6.206303 31 C 4.907505 4.872139 5.365872 12.571367 5.432731 32 H 2.101094 2.151207 6.372859 9.687419 1.081956 33 H 3.232378 2.149389 6.170387 12.301035 3.147187 34 H 3.264259 5.060654 1.905895 8.162667 4.412964 35 H 5.086832 6.130627 3.322061 10.947667 6.144324 36 H 6.910972 8.933569 3.350827 7.717502 8.209988 37 H 6.925019 9.127032 4.073598 5.635910 8.128660 38 H 8.113117 10.343780 5.835927 3.493380 9.155678 39 H 6.647434 8.716700 4.891949 3.494457 7.518344 40 H 5.144507 7.245145 2.525586 5.647239 6.243901 41 H 4.187507 4.578682 4.923089 10.697834 4.595478 42 H 7.121480 6.255968 8.280706 14.914972 7.129213 43 H 6.711356 6.091841 7.452588 14.704124 6.973332 44 H 3.263084 3.954708 4.085545 10.978411 4.118128 45 H 2.526080 4.187406 2.767278 9.223266 3.753214 46 H 5.648327 6.986841 2.989977 9.638049 6.684658 47 H 6.643143 7.932915 3.470421 10.546638 7.753329 48 H 6.086304 6.954972 4.179110 11.326755 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214763 4.789605 4.817592 3.915573 4.672447 18 C 6.681892 4.387865 4.269909 3.670713 4.346585 19 C 10.396047 8.971870 8.927514 8.919753 9.263274 20 C 7.401559 5.369090 5.282514 4.933462 5.478188 21 C 8.388076 6.412011 6.528090 6.146236 6.768950 22 C 9.270450 7.492075 7.594621 7.344524 7.885112 23 C 9.277120 7.683343 7.628588 7.543236 7.934194 24 C 8.395047 6.839663 6.597499 6.598949 6.872919 25 C 7.416389 5.641221 5.342338 5.236995 5.562476 26 C 3.319586 2.518513 1.525002 2.538038 2.997854 27 C 3.753810 3.588187 2.534659 3.622758 3.664213 28 C 4.417593 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090299 4.354601 5.125925 5.093126 30 C 4.371147 4.400294 3.851730 4.424434 4.633796 31 C 3.675131 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638134 7.643812 33 H 1.081053 2.858480 3.602577 4.874222 5.926035 34 H 4.417095 2.666544 1.923657 2.469575 3.064864 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131765 5.747495 5.876881 4.951727 5.671576 37 H 8.626698 6.565171 6.820556 6.312868 7.046642 38 H 10.105437 8.352821 8.556165 8.275198 8.863436 39 H 8.648171 7.296780 6.938579 7.074613 7.214797 40 H 6.871216 5.155248 4.626768 4.613642 4.791283 41 H 4.049895 3.829037 2.726348 3.862650 3.817544 42 H 5.548068 6.138614 5.438495 6.176473 6.056382 43 H 5.011831 5.081148 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810762 4.223002 45 H 3.299289 1.091271 2.177346 2.733163 4.179259 46 H 6.092716 4.227578 2.788825 2.170513 1.092475 47 H 6.849814 4.710395 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865285 6.247863 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549788 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553128 12.906216 9.546101 30 C 5.875525 8.224673 7.967878 12.730212 9.097205 31 C 4.534458 6.863064 6.616156 11.491182 7.769879 32 H 6.779093 7.959113 7.076868 8.932369 7.177168 33 H 5.731350 7.622710 7.225770 11.308404 8.093551 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741353 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634032 2.675963 3.408639 40 H 3.784649 4.035373 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521972 8.787882 8.672033 13.626734 9.876212 44 H 3.379336 5.139166 5.008485 9.884912 6.130428 45 H 2.556997 3.927578 3.540479 8.132488 4.485905 46 H 2.766967 4.795889 4.187358 8.573605 5.083724 47 H 2.690367 4.482025 4.395353 9.436035 5.582105 48 H 3.436368 5.706800 5.403095 10.241348 6.526056 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036100 9.076943 9.030515 7.921747 6.711689 27 C 8.697520 9.604569 9.358080 8.135700 7.051832 28 C 10.080761 10.987755 10.716411 9.471822 8.412619 29 C 10.846398 11.853072 11.707764 10.517459 9.376813 30 C 10.332237 11.439092 11.456815 10.361063 9.131146 31 C 8.978960 10.109843 10.189424 9.146385 7.884605 32 H 7.953414 8.405625 8.137944 7.374121 6.863306 33 H 9.106180 10.073663 10.139013 9.241040 8.182238 34 H 5.102341 5.998096 5.845656 4.729255 3.534876 35 H 6.804447 8.074369 8.403125 7.546236 6.171273 36 H 2.932159 4.252794 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246794 9.039212 8.661635 7.387489 6.404954 42 H 11.923441 12.919001 12.744598 11.533575 10.414941 43 H 11.065230 12.224284 12.324731 11.274509 10.011871 44 H 7.094947 8.253682 8.566949 7.790820 6.554456 45 H 5.426291 6.526788 6.825526 6.107137 4.917416 46 H 6.440458 7.428091 7.307361 6.150521 4.919926 47 H 6.779501 7.936373 8.091966 7.127361 5.814961 48 H 7.831839 8.934887 8.934875 7.822106 6.539895 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626034 5.614265 6.433266 7.194604 7.204510 33 H 3.176279 3.711885 4.125804 4.112256 3.624210 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340595 9.143456 10.514102 11.166340 10.527683 38 H 10.055288 10.628592 12.014156 12.850221 12.390132 39 H 8.143766 8.172657 9.454012 10.591803 10.577428 40 H 5.892785 6.116255 7.454016 8.466867 8.313122 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324176 3.653332 4.731675 5.436121 5.219455 47 H 4.007230 4.726323 5.636801 5.956638 5.402029 48 H 2.666369 3.192232 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044004 4.993931 0.000000 35 H 2.835623 7.123658 4.774173 3.473888 0.000000 36 H 7.861272 8.764082 8.543540 5.214780 5.207965 37 H 9.150643 8.408855 9.278476 5.630706 6.818250 38 H 11.044628 9.160904 10.911519 7.021591 8.942630 39 H 9.440457 7.427840 9.520314 5.018663 8.083984 40 H 7.126349 6.498485 7.599621 2.751372 5.630529 41 H 3.369672 5.279343 4.275035 3.172778 4.523959 42 H 3.390752 7.975479 4.879323 6.933501 6.066879 43 H 2.136528 7.992450 4.119446 6.556798 4.579393 44 H 2.813768 5.156423 2.672539 3.645167 2.555730 45 H 4.109712 4.603857 3.784605 2.558797 3.023235 46 H 4.246721 7.427921 6.272322 2.645042 3.063049 47 H 4.425812 8.602356 6.839897 3.872953 2.511969 48 H 3.061886 7.887111 5.750237 3.741000 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312092 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303055 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959176 2.472164 0.000000 41 H 8.207376 8.803438 10.084960 7.322849 5.424618 42 H 11.096205 12.249379 13.921538 11.566287 9.484644 43 H 9.735224 11.177742 13.144249 11.542867 9.235225 44 H 6.030019 7.106981 9.060937 8.305955 6.113283 45 H 4.832914 5.529079 7.345063 6.678262 4.606687 46 H 5.806802 6.876029 8.452957 6.377248 4.041476 47 H 5.372136 6.964920 8.865002 7.546071 5.158734 48 H 6.702953 8.111822 9.923883 8.087085 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771736 0.000000 46 H 3.494471 6.390172 6.053966 4.766586 4.410884 47 H 4.896049 6.869609 5.980934 4.904256 4.824941 48 H 3.557451 5.127817 4.538181 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528671565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000021 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2617 2498. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000012 0.000000809 0.000000310 2 9 0.000000286 0.000001146 0.000000720 3 9 -0.000000545 0.000000293 -0.000000146 4 8 -0.000000174 -0.000000063 -0.000000140 5 7 0.000000674 -0.000000067 0.000000221 6 7 0.000000997 -0.000000755 0.000000242 7 7 0.000000926 -0.000000626 0.000000383 8 7 -0.000000305 0.000000095 -0.000000086 9 7 -0.000000411 -0.000002091 -0.000001196 10 6 0.000001014 -0.000000776 0.000000130 11 6 0.000001178 -0.000000004 0.000000400 12 6 0.000000400 0.000000072 0.000000410 13 6 0.000000056 0.000000327 0.000000117 14 6 -0.000000217 0.000000732 0.000000244 15 6 -0.000000660 0.000000807 0.000000006 16 6 -0.000000034 0.000000506 0.000000064 17 6 0.000000003 0.000000317 0.000000183 18 6 -0.000000134 -0.000000038 0.000000004 19 6 -0.000000277 -0.000001811 -0.000000934 20 6 -0.000000182 -0.000000480 -0.000000217 21 6 0.000000007 -0.000000598 -0.000000353 22 6 -0.000000072 -0.000001017 -0.000000524 23 6 -0.000000380 -0.000001264 -0.000000793 24 6 -0.000000470 -0.000001175 -0.000000854 25 6 -0.000000420 -0.000000768 -0.000000533 26 6 -0.000000054 0.000000542 0.000000251 27 6 -0.000000252 0.000000331 -0.000000027 28 6 -0.000000275 0.000000449 0.000000104 29 6 -0.000000183 0.000000902 0.000000314 30 6 0.000000071 0.000001110 0.000000470 31 6 0.000000149 0.000000902 0.000000530 32 1 0.000001070 -0.000001210 0.000000025 33 1 0.000000975 0.000000135 0.000000640 34 1 -0.000000184 -0.000000155 -0.000000150 35 1 -0.000000060 0.000000974 0.000000426 36 1 0.000000088 0.000000351 0.000000202 37 1 0.000000185 -0.000000379 -0.000000100 38 1 0.000000093 -0.000001144 -0.000000490 39 1 -0.000000644 -0.000001405 -0.000000973 40 1 -0.000000561 -0.000000635 -0.000000605 41 1 -0.000000370 0.000000009 -0.000000220 42 1 -0.000000210 0.000001011 0.000000358 43 1 0.000000173 0.000001407 0.000000753 44 1 0.000000686 0.000000507 0.000000546 45 1 0.000000576 0.000000061 0.000000396 46 1 -0.000000888 0.000000549 -0.000000226 47 1 -0.000000871 0.000001091 0.000000045 48 1 -0.000000759 0.000001027 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000043 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 2.14D-11 DEPred=-1.59D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.03274233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085829D-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 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 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-0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.756222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653627 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199174 11.971754 10 6 0 3.039805 11.829202 5.581819 11 6 0 1.457599 12.233515 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277722 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265780 5.345117 9.011978 25 6 0 1.325317 5.920490 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891001 10.436038 2.100112 32 1 0 3.998002 11.886372 6.081036 33 1 0 0.798199 12.634442 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070146 8.961172 37 1 0 -1.020722 6.775710 10.485747 38 1 0 0.630769 5.739084 11.979697 39 1 0 3.190650 4.948036 8.607393 40 1 0 1.513751 5.969316 7.105195 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251066 10.115326 6.147009 46 1 0 -0.490823 6.496988 3.635827 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883064 5.609919 2.853086 0.000000 6 N 5.940217 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070647 7.055282 22 C 6.073735 9.959962 11.623372 6.957531 7.966082 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316251 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107016 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851773 37 H 4.423352 8.746760 11.359932 6.573339 7.305078 38 H 6.769947 10.822333 12.672199 7.978543 8.813835 39 H 7.122432 9.754842 9.733843 5.794104 7.481659 40 H 4.926475 7.376936 7.951184 3.621252 5.634080 41 H 6.560886 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196309 11.292811 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978806 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477503 10.051143 5.733961 15 C 5.743764 6.946223 3.172088 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872481 21 C 6.558002 8.809334 3.732672 4.832399 7.739390 22 C 7.283202 9.534988 4.877864 3.510335 8.358315 23 C 7.209310 9.425740 5.089825 2.592202 8.194229 24 C 6.387423 8.565377 4.252133 3.510752 7.376210 25 C 5.554385 7.757641 2.871245 4.833405 6.675342 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395692 4.503187 5.181388 11.507773 4.786470 28 C 5.481039 5.080230 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914087 6.303702 30 C 5.914328 5.426689 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170395 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209986 37 H 6.924965 9.126968 4.073590 5.635911 8.128602 38 H 8.113084 10.343741 5.835922 3.493380 9.155645 39 H 6.647531 8.716818 4.891954 3.494457 7.518465 40 H 5.144611 7.245260 2.525594 5.647240 6.244019 41 H 4.187489 4.578698 4.923092 10.697840 4.595472 42 H 7.121460 6.255962 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986856 2.989971 9.638037 6.684664 47 H 6.643143 7.932921 3.470417 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971877 8.927517 8.919752 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388048 6.411982 6.528074 6.146231 6.768953 22 C 9.270433 7.492053 7.594608 7.344519 7.885112 23 C 9.277143 7.683347 7.628590 7.543234 7.934186 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416449 5.641253 5.342358 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926047 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105397 8.352785 8.556145 8.275192 8.863440 39 H 8.648267 7.296829 6.938609 7.074619 7.214778 40 H 6.871314 5.155306 4.626806 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992589 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076885 8.932423 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379327 5.139146 5.008473 9.884916 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582103 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030517 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707767 10.517476 9.376830 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953400 8.405622 8.137991 7.374215 6.863393 33 H 9.106148 10.073642 10.139032 9.241096 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065214 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253657 8.566949 7.790844 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440460 7.428090 7.307351 6.150502 4.919907 47 H 6.779513 7.936380 8.091958 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194581 7.204489 33 H 3.176297 3.711917 4.125836 4.112278 3.624219 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766437 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527654 38 H 10.055268 10.628573 12.014137 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577456 40 H 5.892821 6.116293 7.454051 8.466898 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543515 5.214778 5.207965 37 H 9.150613 8.408801 9.278408 5.630681 6.818239 38 H 11.044608 9.160874 10.911476 7.021573 8.942623 39 H 9.440485 7.427975 9.520401 5.018692 8.083992 40 H 7.126380 6.498612 7.599709 2.751419 5.630537 41 H 3.369672 5.279330 4.275071 3.172779 4.523959 42 H 3.390752 7.975453 4.879344 6.933502 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750251 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803413 10.084942 7.322883 5.424659 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542893 9.235253 44 H 6.029997 7.106922 9.060898 8.305998 6.113332 45 H 4.832899 5.529020 7.345024 6.678307 4.606745 46 H 5.806809 6.876037 8.452961 6.377223 4.041444 47 H 5.372149 6.964943 8.865017 7.546039 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524800839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000022 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3179 1843. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2609 480. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000068 0.000000770 0.000000448 2 9 0.000000344 0.000001137 0.000000689 3 9 -0.000000505 0.000000264 -0.000000154 4 8 -0.000000129 -0.000000078 -0.000000112 5 7 0.000000737 -0.000000337 0.000000416 6 7 0.000000690 -0.000000528 0.000000141 7 7 0.000001306 -0.000000628 0.000000438 8 7 -0.000000077 0.000000080 -0.000000122 9 7 -0.000000395 -0.000002104 -0.000001186 10 6 0.000001038 -0.000000743 0.000000048 11 6 0.000000874 -0.000000159 0.000000466 12 6 0.000000603 0.000000273 0.000000335 13 6 -0.000000032 0.000000289 0.000000211 14 6 -0.000000191 0.000000654 0.000000189 15 6 -0.000000751 0.000000882 0.000000018 16 6 -0.000000262 0.000000486 0.000000199 17 6 -0.000000076 0.000000367 0.000000112 18 6 -0.000000163 -0.000000000 -0.000000085 19 6 -0.000000407 -0.000001701 -0.000001043 20 6 -0.000000161 -0.000000458 -0.000000380 21 6 -0.000000035 -0.000000632 -0.000000237 22 6 -0.000000071 -0.000001054 -0.000000502 23 6 -0.000000217 -0.000001361 -0.000000748 24 6 -0.000000445 -0.000001163 -0.000000730 25 6 -0.000000404 -0.000000712 -0.000000599 26 6 -0.000000036 0.000000519 0.000000202 27 6 -0.000000238 0.000000288 0.000000013 28 6 -0.000000354 0.000000538 0.000000007 29 6 -0.000000138 0.000000862 0.000000338 30 6 0.000000052 0.000001089 0.000000587 31 6 0.000000057 0.000000949 0.000000428 32 1 0.000001093 -0.000001228 0.000000040 33 1 0.000000944 0.000000209 0.000000566 34 1 -0.000000187 -0.000000145 -0.000000176 35 1 -0.000000030 0.000000995 0.000000436 36 1 0.000000025 0.000000366 0.000000169 37 1 0.000000175 -0.000000436 -0.000000091 38 1 0.000000056 -0.000001159 -0.000000499 39 1 -0.000000642 -0.000001365 -0.000000992 40 1 -0.000000527 -0.000000626 -0.000000570 41 1 -0.000000386 -0.000000003 -0.000000183 42 1 -0.000000213 0.000001016 0.000000357 43 1 0.000000183 0.000001408 0.000000745 44 1 0.000000688 0.000000481 0.000000639 45 1 0.000000584 0.000000064 0.000000311 46 1 -0.000000844 0.000000543 -0.000000206 47 1 -0.000000847 0.000001082 0.000000028 48 1 -0.000000756 0.000001006 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000032 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= -3.41D-11 DEPred=-1.76D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.93850922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-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 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 -0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11672 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55339 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58366 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00001 -0.00001 1.55609 D18 -0.59003 -0.00000 0.00000 -0.00001 -0.00001 -0.59004 D19 -2.62841 -0.00000 0.00000 -0.00001 -0.00001 -2.62842 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D28 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00000 -0.00000 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00000 -0.00000 -1.10994 D35 1.00423 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00000 -0.00000 -1.13757 D37 0.97682 -0.00000 0.00000 -0.00000 -0.00000 0.97682 D38 3.09100 0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07122 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D47 -1.08139 -0.00000 0.00000 -0.00000 -0.00000 -1.08139 D48 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 0.00000 0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00000 0.00000 -2.10950 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00853 -0.00000 0.00000 -0.00000 -0.00000 1.00853 D55 3.10335 -0.00000 0.00000 -0.00000 -0.00000 3.10335 D56 -1.09003 -0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13114 0.00000 0.00000 -0.00000 -0.00000 -1.13114 D58 0.96368 -0.00000 0.00000 -0.00000 -0.00000 0.96368 D59 3.05349 0.00000 0.00000 -0.00000 -0.00000 3.05349 D60 3.08752 -0.00000 0.00000 -0.00000 -0.00000 3.08752 D61 -1.10084 -0.00000 0.00000 -0.00000 -0.00000 -1.10084 D62 0.98896 0.00000 0.00000 -0.00000 -0.00000 0.98896 D63 2.36278 0.00000 0.00000 0.00001 0.00001 2.36279 D64 -0.80735 0.00000 0.00000 0.00001 0.00001 -0.80735 D65 -1.76915 0.00000 0.00000 0.00001 0.00001 -1.76914 D66 1.34391 0.00000 0.00000 0.00001 0.00001 1.34391 D67 0.30246 0.00000 0.00000 0.00001 0.00001 0.30247 D68 -2.86767 0.00000 0.00000 0.00001 0.00001 -2.86766 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D71 3.10396 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D73 2.86932 0.00000 0.00000 0.00003 0.00003 2.86934 D74 -0.27332 0.00000 0.00000 0.00003 0.00003 -0.27329 D75 -0.28798 0.00000 0.00000 0.00003 0.00003 -0.28796 D76 2.85257 0.00000 0.00000 0.00003 0.00003 2.85259 D77 3.13068 0.00000 0.00000 0.00000 0.00000 3.13068 D78 -0.02943 0.00000 0.00000 0.00000 0.00000 -0.02942 D79 -0.00988 -0.00000 0.00000 0.00000 0.00000 -0.00988 D80 3.11320 0.00000 0.00000 0.00000 0.00000 3.11320 D81 -3.13382 -0.00000 0.00000 -0.00000 -0.00000 -3.13382 D82 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D83 0.00675 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D84 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.119872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979810 6.699716 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392322 9.343746 -0.040618 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110682 11.215300 5.090259 6 7 0 2.126699 10.941879 5.936930 7 7 0 2.679308 12.653600 4.564462 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766432 4.199194 11.971755 10 6 0 3.039814 11.829183 5.581828 11 6 0 1.457622 12.233497 4.281784 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352618 8.344860 4.380030 15 6 0 -1.370231 7.119805 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183674 7.277716 8.054573 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110667 6.362364 10.063644 22 6 0 0.819961 5.786406 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265799 5.345160 9.011983 25 6 0 1.325334 5.920528 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303899 9.708457 0.660224 29 6 0 0.340393 10.492296 0.044440 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998009 11.886349 6.081053 33 1 0 0.798232 12.634422 3.524723 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980025 4.144365 36 1 0 -2.733867 7.070137 8.961169 37 1 0 -1.020752 6.775649 10.485741 38 1 0 0.630744 5.739033 11.979689 39 1 0 3.190683 4.948107 8.607401 40 1 0 1.513780 5.969378 7.105203 41 1 0 1.961271 8.671027 2.422526 42 1 0 0.463673 10.805039 -0.986293 43 1 0 -1.564408 11.471549 0.356839 44 1 0 -0.941922 11.087661 4.836914 45 1 0 -0.251068 10.115330 6.147007 46 1 0 -0.490835 6.496992 3.635824 47 1 0 -2.265880 6.520287 3.637772 48 1 0 -1.371856 7.427842 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447385 3.883070 5.609921 2.853082 0.000000 6 N 5.940218 5.185097 6.193194 3.086295 1.350518 7 N 7.633314 5.323912 5.678403 4.517540 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010129 10.180065 10 C 7.220190 5.842972 6.181306 4.074874 2.083277 11 C 6.595775 4.016533 5.282753 3.829007 1.345632 12 C 4.088688 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715505 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928280 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180421 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734757 10.828190 6.070656 7.055298 22 C 6.073735 9.959971 11.623378 6.957538 7.966092 23 C 6.764584 10.225696 11.202767 6.762264 8.013313 24 C 6.297178 9.316241 9.897186 5.605871 7.153514 25 C 4.981852 7.996980 8.961041 4.468038 6.129960 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008386 6.917924 6.820404 4.797002 3.125481 33 H 6.775815 3.409994 5.106988 4.323292 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257894 10.605625 6.040246 6.851779 37 H 4.423350 8.746781 11.359948 6.573357 7.305116 38 H 6.769945 10.822346 12.672209 7.978556 8.813857 39 H 7.122434 9.754825 9.733820 5.794081 7.481603 40 H 4.926479 7.376917 7.951160 3.621220 5.634020 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316543 6.160255 3.362021 2.072115 45 H 3.497724 3.846417 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463405 4.388635 6.572771 3.946067 5.962720 48 H 4.611386 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447359 0.000000 9 N 9.196283 11.292776 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978770 0.000000 11 C 2.203508 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743767 6.946217 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894050 5.992584 17 C 6.040681 8.045471 2.306748 7.760500 7.356300 18 C 5.254926 7.380236 1.378678 6.862404 6.562652 19 C 8.263148 10.416505 6.486574 1.163234 9.130075 20 C 5.645783 7.885269 2.462908 5.393073 6.872464 21 C 6.558013 8.809348 3.732675 4.832399 7.739400 22 C 7.283207 9.534993 4.877866 3.510335 8.358317 23 C 7.209288 9.425713 5.089825 2.592202 8.194200 24 C 6.387376 8.565322 4.252131 3.510752 7.376152 25 C 5.554338 7.757590 2.871243 4.833405 6.675287 26 C 4.022043 4.382243 4.426712 11.344535 4.658224 27 C 4.395705 4.503181 5.181386 11.507768 4.786477 28 C 5.481054 5.080227 6.530860 12.820561 5.633212 29 C 6.173690 5.529228 7.207712 13.914083 6.303714 30 C 5.914340 5.426696 6.690327 13.789428 6.206298 31 C 4.907502 4.872137 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687432 1.081956 33 H 3.232378 2.149390 6.170390 12.301041 3.147187 34 H 3.264261 5.060660 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209985 37 H 6.924998 9.127009 4.073596 5.635910 8.128638 38 H 8.113103 10.343764 5.835925 3.493380 9.155663 39 H 6.647464 8.716735 4.891951 3.494457 7.518381 40 H 5.144540 7.245181 2.525589 5.647239 6.243938 41 H 4.187502 4.578686 4.923090 10.697835 4.595476 42 H 7.121474 6.255966 8.280706 14.914972 7.129208 43 H 6.711352 6.091837 7.452587 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223266 3.753215 46 H 5.648326 6.986845 2.989975 9.638046 6.684660 47 H 6.643143 7.932917 3.470420 10.546635 7.753330 48 H 6.086302 6.954974 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672450 18 C 6.681891 4.387862 4.269908 3.670713 4.346586 19 C 10.396054 8.971871 8.927514 8.919752 9.263272 20 C 7.401561 5.369089 5.282514 4.933461 5.478187 21 C 8.388065 6.412001 6.528084 6.146234 6.768952 22 C 9.270442 7.492067 7.594616 7.344522 7.885112 23 C 9.277125 7.683344 7.628588 7.543235 7.934192 24 C 8.395066 6.839672 6.597505 6.598949 6.872914 25 C 7.416407 5.641231 5.342344 5.236996 5.562472 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655050 29 C 4.715407 5.090299 4.354601 5.125926 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417100 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131759 5.747490 5.876879 4.951727 5.671578 37 H 8.626675 6.565153 6.820546 6.312865 7.046645 38 H 10.105421 8.352808 8.556158 8.275196 8.863437 39 H 8.648200 7.296796 6.938589 7.074615 7.214791 40 H 6.871247 5.155267 4.626780 4.613645 4.791275 41 H 4.049901 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534457 6.863063 6.616155 11.491182 7.769879 32 H 6.779096 7.959114 7.076872 8.932381 7.177174 33 H 5.731349 7.622703 7.225768 11.308410 8.093552 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741356 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379334 5.139159 5.008481 9.884912 6.130426 45 H 2.556996 3.927573 3.540476 8.132488 4.485903 46 H 2.766967 4.795891 4.187358 8.573601 5.083723 47 H 2.690368 4.482029 4.395354 9.436033 5.582105 48 H 3.436368 5.706802 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030515 7.921752 6.711694 27 C 8.697515 9.604565 9.358080 8.135705 7.051838 28 C 10.080756 10.987750 10.716411 9.471827 8.412624 29 C 10.846393 11.853068 11.707764 10.517463 9.376818 30 C 10.332232 11.439088 11.456815 10.361068 9.131151 31 C 8.978954 10.109838 10.189424 9.146389 7.884610 32 H 7.953406 8.405620 8.137955 7.374148 6.863332 33 H 9.106168 10.073654 10.139017 9.241056 8.182254 34 H 5.102336 5.998092 5.845656 4.729260 3.534882 35 H 6.804446 8.074367 8.403125 7.546237 6.171275 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661635 7.387495 6.404960 42 H 11.923436 12.918997 12.744598 11.533580 10.414946 43 H 11.065225 12.224279 12.324731 11.274514 10.011875 44 H 7.094936 8.253673 8.566948 7.790828 6.554464 45 H 5.426280 6.526779 6.825525 6.107146 4.917426 46 H 6.440459 7.428091 7.307358 6.150515 4.919920 47 H 6.779506 7.936376 8.091964 7.127355 5.814954 48 H 7.831840 8.934887 8.934873 7.822102 6.539891 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614260 6.433260 7.194597 7.204504 33 H 3.176284 3.711893 4.125812 4.112261 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340585 9.143446 10.514093 11.166331 10.527674 38 H 10.055280 10.628585 12.014148 12.850214 12.390124 39 H 8.143775 8.172666 9.454021 10.591812 10.577437 40 H 5.892797 6.116267 7.454027 8.466877 8.313131 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653334 4.731678 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956640 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044008 4.993937 0.000000 35 H 2.835623 7.123658 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543532 5.214779 5.207965 37 H 9.150633 8.408834 9.278453 5.630697 6.818246 38 H 11.044621 9.160889 10.911503 7.021584 8.942627 39 H 9.440466 7.427881 9.520340 5.018672 8.083986 40 H 7.126359 6.498525 7.599648 2.751387 5.630532 41 H 3.369672 5.279339 4.275044 3.172778 4.523959 42 H 3.390752 7.975471 4.879328 6.933501 6.066879 43 H 2.136528 7.992445 4.119446 6.556798 4.579393 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023236 46 H 4.246722 7.427922 6.272327 2.645041 3.063049 47 H 4.425812 8.602357 6.839898 3.872952 2.511968 48 H 3.061887 7.887109 5.750241 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312100 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803429 10.084952 7.322859 5.424631 42 H 11.096205 12.249370 13.921531 11.566296 9.484654 43 H 9.735223 11.177732 13.144241 11.542875 9.235234 44 H 6.030012 7.106961 9.060923 8.305969 6.113299 45 H 4.832908 5.529059 7.345049 6.678276 4.606706 46 H 5.806805 6.876032 8.452959 6.377240 4.041466 47 H 5.372141 6.964928 8.865008 7.546061 5.158721 48 H 6.702956 8.111824 9.923884 8.087079 5.702593 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390174 6.053967 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528051023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 125. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3148 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2256 201. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000020 0.000000815 0.000000318 2 9 0.000000310 0.000001138 0.000000707 3 9 -0.000000530 0.000000284 -0.000000153 4 8 -0.000000194 -0.000000058 -0.000000120 5 7 0.000000791 -0.000000000 0.000000232 6 7 0.000000909 -0.000000738 0.000000211 7 7 0.000000917 -0.000000549 0.000000275 8 7 -0.000000257 0.000000063 -0.000000014 9 7 -0.000000381 -0.000002115 -0.000001168 10 6 0.000001000 -0.000000888 0.000000222 11 6 0.000001037 -0.000000093 0.000000399 12 6 0.000000467 0.000000117 0.000000395 13 6 0.000000070 0.000000338 0.000000135 14 6 -0.000000206 0.000000697 0.000000220 15 6 -0.000000680 0.000000819 -0.000000000 16 6 -0.000000114 0.000000521 0.000000108 17 6 0.000000053 0.000000325 0.000000144 18 6 -0.000000108 -0.000000042 -0.000000028 19 6 -0.000000349 -0.000001756 -0.000001001 20 6 -0.000000200 -0.000000456 -0.000000285 21 6 0.000000019 -0.000000609 -0.000000328 22 6 -0.000000053 -0.000001025 -0.000000525 23 6 -0.000000344 -0.000001286 -0.000000777 24 6 -0.000000481 -0.000001169 -0.000000820 25 6 -0.000000410 -0.000000769 -0.000000531 26 6 -0.000000042 0.000000532 0.000000227 27 6 -0.000000265 0.000000325 -0.000000002 28 6 -0.000000289 0.000000463 0.000000091 29 6 -0.000000175 0.000000894 0.000000309 30 6 0.000000055 0.000001109 0.000000506 31 6 0.000000134 0.000000907 0.000000520 32 1 0.000001123 -0.000001204 0.000000051 33 1 0.000001008 0.000000140 0.000000663 34 1 -0.000000185 -0.000000147 -0.000000167 35 1 -0.000000054 0.000000981 0.000000427 36 1 0.000000061 0.000000347 0.000000212 37 1 0.000000171 -0.000000391 -0.000000098 38 1 0.000000079 -0.000001148 -0.000000501 39 1 -0.000000650 -0.000001390 -0.000000979 40 1 -0.000000554 -0.000000632 -0.000000592 41 1 -0.000000382 0.000000012 -0.000000215 42 1 -0.000000211 0.000001015 0.000000352 43 1 0.000000174 0.000001409 0.000000748 44 1 0.000000691 0.000000492 0.000000573 45 1 0.000000574 0.000000067 0.000000370 46 1 -0.000000882 0.000000551 -0.000000222 47 1 -0.000000868 0.000001085 0.000000040 48 1 -0.000000759 0.000001019 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000031 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -2.27D-11 DEPred=-8.12D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.76567745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 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-0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.537307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679284 12.653626 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199174 11.971754 10 6 0 3.039805 11.829202 5.581819 11 6 0 1.457599 12.233514 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819973 5.786431 10.912739 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265780 5.345118 9.011979 25 6 0 1.325318 5.920491 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891001 10.436038 2.100111 32 1 0 3.998003 11.886372 6.081036 33 1 0 0.798200 12.634441 3.524738 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020723 6.775708 10.485747 38 1 0 0.630768 5.739082 11.979696 39 1 0 3.190651 4.948037 8.607393 40 1 0 1.513752 5.969318 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087654 4.836917 45 1 0 -0.251065 10.115326 6.147008 46 1 0 -0.490823 6.496988 3.635827 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853086 0.000000 6 N 5.940216 5.185092 6.193179 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282764 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202771 6.762266 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153550 25 C 4.981850 7.996989 8.961054 4.468053 6.129996 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107015 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746761 11.359933 6.573339 7.305080 38 H 6.769947 10.822333 12.672199 7.978544 8.813836 39 H 7.122432 9.754841 9.733842 5.794103 7.481658 40 H 4.926476 7.376935 7.951183 3.621251 5.634078 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316543 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196309 11.292811 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978806 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087324 12 C 2.435166 3.603377 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477503 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209310 9.425740 5.089825 2.592202 8.194229 24 C 6.387422 8.565377 4.252132 3.510752 7.376209 25 C 5.554384 7.757640 2.871245 4.833405 6.675341 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395692 4.503187 5.181388 11.507773 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914087 6.303702 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209985 37 H 6.924967 9.126970 4.073590 5.635911 8.128604 38 H 8.113086 10.343743 5.835922 3.493380 9.155647 39 H 6.647530 8.716816 4.891954 3.494457 7.518463 40 H 5.144610 7.245258 2.525594 5.647240 6.244018 41 H 4.187490 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255962 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986855 2.989971 9.638037 6.684664 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971877 8.927517 8.919751 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277144 7.683347 7.628590 7.543234 7.934186 24 C 8.395109 6.839692 6.597517 6.598951 6.872904 25 C 7.416448 5.641252 5.342357 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626635 6.565119 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648265 7.296828 6.938609 7.074618 7.214778 40 H 6.871312 5.155305 4.626805 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779102 7.959119 7.076885 8.932423 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379327 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030517 7.921764 6.711706 27 C 8.697507 9.604559 9.358083 8.135718 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846385 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439081 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884621 32 H 7.953401 8.405624 8.137991 7.374214 6.863392 33 H 9.106149 10.073643 10.139032 9.241095 8.182290 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246783 9.039202 8.661639 7.387509 6.404974 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790844 6.554480 45 H 5.426259 6.526764 6.825527 6.107164 4.917446 46 H 6.440460 7.428090 7.307351 6.150502 4.919907 47 H 6.779513 7.936379 8.091957 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194581 7.204489 33 H 3.176297 3.711916 4.125836 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514076 11.166314 10.527655 38 H 10.055268 10.628574 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454042 10.591832 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543515 5.214778 5.207965 37 H 9.150614 8.408803 9.278410 5.630682 6.818240 38 H 11.044608 9.160876 10.911477 7.021574 8.942624 39 H 9.440484 7.427973 9.520400 5.018692 8.083991 40 H 7.126379 6.498610 7.599708 2.751418 5.630537 41 H 3.369672 5.279330 4.275070 3.172779 4.523959 42 H 3.390752 7.975453 4.879344 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322882 5.424658 42 H 11.096203 12.249353 13.921520 11.566316 9.484674 43 H 9.735218 11.177713 13.144229 11.542893 9.235252 44 H 6.029997 7.106924 9.060899 8.305997 6.113330 45 H 4.832899 5.529021 7.345025 6.678306 4.606744 46 H 5.806809 6.876037 8.452960 6.377223 4.041444 47 H 5.372149 6.964943 8.865016 7.546039 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524975975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3495 3418. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000060 0.000000775 0.000000409 2 9 0.000000338 0.000001142 0.000000689 3 9 -0.000000511 0.000000268 -0.000000155 4 8 -0.000000151 -0.000000070 -0.000000119 5 7 0.000000754 -0.000000248 0.000000363 6 7 0.000000724 -0.000000530 0.000000133 7 7 0.000001219 -0.000000550 0.000000320 8 7 -0.000000126 0.000000086 -0.000000107 9 7 -0.000000350 -0.000002132 -0.000001145 10 6 0.000001021 -0.000000855 0.000000163 11 6 0.000000910 -0.000000195 0.000000496 12 6 0.000000581 0.000000230 0.000000350 13 6 -0.000000002 0.000000324 0.000000195 14 6 -0.000000196 0.000000664 0.000000194 15 6 -0.000000728 0.000000865 0.000000017 16 6 -0.000000242 0.000000487 0.000000175 17 6 -0.000000055 0.000000353 0.000000134 18 6 -0.000000149 -0.000000002 -0.000000091 19 6 -0.000000609 -0.000001581 -0.000001228 20 6 -0.000000179 -0.000000453 -0.000000377 21 6 -0.000000005 -0.000000652 -0.000000195 22 6 0.000000061 -0.000001111 -0.000000554 23 6 -0.000000172 -0.000001384 -0.000000691 24 6 -0.000000471 -0.000001170 -0.000000600 25 6 -0.000000351 -0.000000748 -0.000000571 26 6 -0.000000030 0.000000512 0.000000211 27 6 -0.000000254 0.000000296 0.000000017 28 6 -0.000000336 0.000000516 0.000000026 29 6 -0.000000144 0.000000869 0.000000328 30 6 0.000000045 0.000001095 0.000000574 31 6 0.000000074 0.000000938 0.000000451 32 1 0.000001107 -0.000001210 0.000000035 33 1 0.000000970 0.000000193 0.000000586 34 1 -0.000000175 -0.000000150 -0.000000169 35 1 -0.000000037 0.000000990 0.000000436 36 1 0.000000027 0.000000360 0.000000184 37 1 0.000000152 -0.000000432 -0.000000096 38 1 0.000000040 -0.000001160 -0.000000529 39 1 -0.000000662 -0.000001339 -0.000000996 40 1 -0.000000531 -0.000000608 -0.000000588 41 1 -0.000000384 -0.000000001 -0.000000191 42 1 -0.000000212 0.000001016 0.000000356 43 1 0.000000183 0.000001409 0.000000745 44 1 0.000000687 0.000000487 0.000000628 45 1 0.000000580 0.000000065 0.000000317 46 1 -0.000000857 0.000000548 -0.000000210 47 1 -0.000000854 0.000001082 0.000000032 48 1 -0.000000758 0.000001010 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002132 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000042 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 2.96D-11 DEPred=-7.54D-12 R=-3.92D+00 Trust test=-3.92D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.50175895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 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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=-1.493591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965501 7.979810 6.699717 2 9 0 -1.992311 10.817552 2.789944 3 9 0 2.392318 9.343741 -0.040620 4 8 0 1.083736 8.428029 4.481593 5 7 0 1.110685 11.215299 5.090258 6 7 0 2.126701 10.941879 5.936930 7 7 0 2.679315 12.653595 4.564457 8 7 0 -0.489483 7.380067 6.492421 9 7 0 3.766432 4.199197 11.971755 10 6 0 3.039818 11.829180 5.581827 11 6 0 1.457627 12.233493 4.281779 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352619 8.344862 4.380032 15 6 0 -1.370233 7.119807 3.456188 16 6 0 -1.475518 7.895927 5.810566 17 6 0 -2.183675 7.277714 8.054573 18 6 0 -0.864122 7.030264 7.772279 19 6 0 2.981151 4.681239 11.261767 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110674 6.362349 10.063643 22 6 0 0.819954 5.786392 10.912733 23 6 0 2.016244 5.273113 10.389651 24 6 0 2.265806 5.345175 9.011986 25 6 0 1.325341 5.920544 8.171777 26 6 0 0.072412 9.645730 2.731195 27 6 0 1.188934 9.284080 1.975296 28 6 0 1.303896 9.708454 0.660222 29 6 0 0.340391 10.492294 0.044439 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998012 11.886346 6.081052 33 1 0 0.798239 12.634417 3.524717 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980028 4.144367 36 1 0 -2.733869 7.070134 8.961168 37 1 0 -1.020766 6.775622 10.485739 38 1 0 0.630731 5.739007 11.979686 39 1 0 3.190696 4.948135 8.607405 40 1 0 1.513792 5.969404 7.105208 41 1 0 1.961269 8.671024 2.422524 42 1 0 0.463670 10.805036 -0.986295 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941920 11.087663 4.836915 45 1 0 -0.251065 10.115332 6.147007 46 1 0 -0.490838 6.496993 3.635825 47 1 0 -2.265883 6.520290 3.637775 48 1 0 -1.371860 7.427844 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447389 3.883070 5.609922 2.853081 0.000000 6 N 5.940220 5.185098 6.193198 3.086296 1.350519 7 N 7.633318 5.323912 5.678401 4.517537 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010128 10.180064 10 C 7.220193 5.842972 6.181308 4.074874 2.083277 11 C 6.595779 4.016532 5.282750 3.829004 1.345632 12 C 4.088691 3.015227 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715503 3.808435 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932420 4.269136 17 C 1.714591 6.346920 9.525772 4.976484 5.928284 18 C 2.543190 6.359246 8.774848 4.071426 5.348609 19 C 8.188744 11.582808 12.240490 7.975549 9.180420 20 C 3.982807 7.642870 9.471024 4.747996 6.061508 21 C 4.699171 8.734762 10.828194 6.070661 7.055310 22 C 6.073734 9.959975 11.623382 6.957542 7.966102 23 C 6.764584 10.225696 11.202767 6.762264 8.013313 24 C 6.297178 9.316237 9.897182 5.605867 7.153503 25 C 4.981852 7.996976 8.961036 4.468032 6.129949 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611861 1.354363 4.068912 3.688246 3.681708 32 H 8.008389 6.917925 6.820407 4.797002 3.125481 33 H 6.775820 3.409994 5.106982 4.323288 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257896 10.605624 6.040247 6.851784 37 H 4.423350 8.746791 11.359956 6.573366 7.305137 38 H 6.769945 10.822353 12.672216 7.978562 8.813873 39 H 7.122435 9.754818 9.733812 5.794072 7.481585 40 H 4.926481 7.376909 7.951151 3.621207 5.633998 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124658 43 H 7.374782 2.555546 4.510125 5.769686 5.443073 44 H 4.150141 2.316543 6.160255 3.362021 2.072115 45 H 3.497728 3.846416 6.772706 2.720715 2.044752 46 H 4.208341 4.651576 5.471088 2.631256 5.190632 47 H 3.463402 4.388635 6.572769 3.946068 5.962720 48 H 4.611384 3.467147 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447358 0.000000 9 N 9.196282 11.292773 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978768 0.000000 11 C 2.203509 1.322465 5.677492 11.358531 2.087324 12 C 2.435165 3.603378 3.376508 10.048969 3.474086 13 C 3.297625 4.423121 2.970253 10.011171 4.295849 14 C 4.612385 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946216 3.172092 10.364853 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040684 8.045475 2.306748 7.760500 7.356303 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263147 10.416502 6.486573 1.163234 9.130073 20 C 5.645784 7.885270 2.462908 5.393073 6.872465 21 C 6.558026 8.809361 3.732676 4.832399 7.739413 22 C 7.283217 9.535004 4.877867 3.510335 8.358328 23 C 7.209288 9.425712 5.089825 2.592202 8.194199 24 C 6.387364 8.565308 4.252130 3.510752 7.376138 25 C 5.554325 7.757576 2.871241 4.833405 6.675272 26 C 4.022045 4.382242 4.426712 11.344535 4.658224 27 C 4.395708 4.503179 5.181386 11.507768 4.786478 28 C 5.481057 5.080225 6.530860 12.820560 5.633214 29 C 6.173693 5.529227 7.207712 13.914083 6.303716 30 C 5.914341 5.426695 6.690327 13.789427 6.206299 31 C 4.907503 4.872137 5.365872 12.571368 5.432728 32 H 2.101094 2.151207 6.372864 9.687429 1.081956 33 H 3.232378 2.149389 6.170388 12.301039 3.147187 34 H 3.264261 5.060657 1.905896 8.162667 4.412967 35 H 5.086833 6.130626 3.322062 10.947666 6.144324 36 H 6.910975 8.933569 3.350827 7.717502 8.209990 37 H 6.925020 9.127033 4.073598 5.635910 8.128662 38 H 8.113120 10.343783 5.835926 3.493380 9.155682 39 H 6.647443 8.716711 4.891949 3.494457 7.518356 40 H 5.144515 7.245154 2.525586 5.647239 6.243911 41 H 4.187505 4.578683 4.923089 10.697834 4.595477 42 H 7.121477 6.255965 8.280706 14.914972 7.129209 43 H 6.711353 6.091837 7.452588 14.704124 6.973328 44 H 3.263084 3.954708 4.085545 10.978411 4.118128 45 H 2.526081 4.187406 2.767279 9.223266 3.753214 46 H 5.648328 6.986842 2.989976 9.638047 6.684659 47 H 6.643144 7.932916 3.470420 10.546636 7.753330 48 H 6.086304 6.954972 4.179109 11.326753 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522538 1.504352 2.481238 17 C 7.214763 4.789604 4.817591 3.915573 4.672448 18 C 6.681893 4.387865 4.269909 3.670713 4.346585 19 C 10.396052 8.971871 8.927514 8.919752 9.263273 20 C 7.401562 5.369090 5.282515 4.933462 5.478187 21 C 8.388078 6.412011 6.528090 6.146236 6.768950 22 C 9.270453 7.492075 7.594621 7.344524 7.885111 23 C 9.277124 7.683344 7.628588 7.543235 7.934192 24 C 8.395054 6.839665 6.597500 6.598948 6.872917 25 C 7.416395 5.641223 5.342339 5.236995 5.562475 26 C 3.319585 2.518513 1.525002 2.538038 2.997854 27 C 3.753811 3.588187 2.534659 3.622758 3.664213 28 C 4.417593 4.729976 3.809727 4.770056 4.655049 29 C 4.715405 5.090299 4.354601 5.125925 5.093126 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081053 2.858480 3.602578 4.874222 5.926035 34 H 4.417097 2.666544 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131765 5.747494 5.876880 4.951727 5.671576 37 H 8.626697 6.565170 6.820555 6.312868 7.046643 38 H 10.105438 8.352820 8.556165 8.275198 8.863435 39 H 8.648179 7.296783 6.938581 7.074613 7.214795 40 H 6.871223 5.155251 4.626769 4.613642 4.791281 41 H 4.049897 3.829037 2.726348 3.862650 3.817544 42 H 5.548066 6.138614 5.438495 6.176473 6.056382 43 H 5.011827 5.081147 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810761 4.223002 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092717 4.227578 2.788825 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718282 1.402677 26 C 3.865285 6.247863 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518399 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553129 12.906216 9.546101 30 C 5.875525 8.224673 7.967878 12.730212 9.097205 31 C 4.534458 6.863064 6.616156 11.491182 7.769879 32 H 6.779096 7.959117 7.076873 8.932379 7.177175 33 H 5.731349 7.622708 7.225770 11.308408 8.093553 34 H 2.422300 4.171971 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741354 2.729880 4.583012 2.163436 38 H 6.866341 5.069025 4.648033 2.675585 3.408045 39 H 6.187515 5.883573 4.634031 2.675963 3.408639 40 H 3.784649 4.035373 2.687914 4.592330 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379335 5.139163 5.008483 9.884912 6.130427 45 H 2.556997 3.927577 3.540479 8.132488 4.485905 46 H 2.766967 4.795890 4.187358 8.573603 5.083723 47 H 2.690367 4.482026 4.395353 9.436033 5.582104 48 H 3.436368 5.706800 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036100 9.076942 9.030516 7.921748 6.711689 27 C 8.697519 9.604569 9.358080 8.135701 7.051833 28 C 10.080761 10.987754 10.716411 9.471823 8.412620 29 C 10.846398 11.853072 11.707764 10.517459 9.376814 30 C 10.332237 11.439092 11.456815 10.361064 9.131147 31 C 8.978959 10.109842 10.189425 9.146386 7.884606 32 H 7.953420 8.405632 8.137953 7.374133 6.863316 33 H 9.106180 10.073664 10.139016 9.241046 8.182243 34 H 5.102341 5.998096 5.845656 4.729256 3.534877 35 H 6.804447 8.074369 8.403125 7.546236 6.171273 36 H 2.932160 4.252794 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411131 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246794 9.039211 8.661635 7.387490 6.404955 42 H 11.923441 12.919001 12.744598 11.533576 10.414941 43 H 11.065230 12.224283 12.324731 11.274510 10.011871 44 H 7.094945 8.253681 8.566949 7.790821 6.554457 45 H 5.426290 6.526787 6.825526 6.107139 4.917418 46 H 6.440457 7.428090 7.307360 6.150519 4.919924 47 H 6.779502 7.936373 8.091964 7.127359 5.814959 48 H 7.831839 8.934887 8.934874 7.822105 6.539893 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626032 5.614262 6.433263 7.194600 7.204506 33 H 3.176279 3.711887 4.125806 4.112256 3.624208 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340594 9.143455 10.514101 11.166339 10.527683 38 H 10.055287 10.628591 12.014155 12.850220 12.390131 39 H 8.143767 8.172658 9.454013 10.591805 10.577430 40 H 5.892787 6.116257 7.454018 8.466868 8.313123 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938691 4.996660 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653333 4.731676 5.436122 5.219455 47 H 4.007230 4.726323 5.636801 5.956639 5.402029 48 H 2.666369 3.192232 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469447 0.000000 33 H 3.117033 4.163293 0.000000 34 H 4.434857 5.044007 4.993933 0.000000 35 H 2.835623 7.123658 4.774171 3.473888 0.000000 36 H 7.861271 8.764086 8.543538 5.214780 5.207965 37 H 9.150642 8.408858 9.278474 5.630706 6.818250 38 H 11.044628 9.160909 10.911519 7.021590 8.942629 39 H 9.440458 7.427853 9.520321 5.018665 8.083984 40 H 7.126351 6.498496 7.599627 2.751374 5.630529 41 H 3.369672 5.279341 4.275038 3.172778 4.523958 42 H 3.390752 7.975474 4.879323 6.933501 6.066878 43 H 2.136528 7.992446 4.119444 6.556798 4.579393 44 H 2.813769 5.156423 2.672539 3.645166 2.555729 45 H 4.109713 4.603857 3.784605 2.558796 3.023236 46 H 4.246722 7.427923 6.272323 2.645042 3.063049 47 H 4.425812 8.602357 6.839896 3.872953 2.511969 48 H 3.061886 7.887110 5.750237 3.741000 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312093 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303055 4.960267 4.307108 0.000000 40 H 4.764328 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803437 10.084959 7.322851 5.424620 42 H 11.096205 12.249378 13.921538 11.566289 9.484645 43 H 9.735224 11.177741 13.144248 11.542868 9.235226 44 H 6.030016 7.106978 9.060935 8.305957 6.113285 45 H 4.832913 5.529077 7.345062 6.678264 4.606689 46 H 5.806803 6.876029 8.452957 6.377246 4.041473 47 H 5.372137 6.964921 8.865002 7.546069 5.158731 48 H 6.702954 8.111822 9.923882 8.087083 5.702598 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771736 0.000000 46 H 3.494472 6.390173 6.053966 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528175150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000021 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2414 72. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000035 0.000000812 0.000000324 2 9 0.000000294 0.000001143 0.000000715 3 9 -0.000000538 0.000000290 -0.000000150 4 8 -0.000000174 -0.000000062 -0.000000133 5 7 0.000000677 -0.000000110 0.000000264 6 7 0.000000947 -0.000000710 0.000000175 7 7 0.000001012 -0.000000593 0.000000395 8 7 -0.000000291 0.000000092 -0.000000084 9 7 -0.000000436 -0.000002076 -0.000001219 10 6 0.000001007 -0.000000803 0.000000149 11 6 0.000001105 -0.000000073 0.000000425 12 6 0.000000449 0.000000108 0.000000410 13 6 0.000000055 0.000000353 0.000000125 14 6 -0.000000217 0.000000727 0.000000241 15 6 -0.000000666 0.000000808 0.000000002 16 6 -0.000000018 0.000000480 0.000000125 17 6 0.000000001 0.000000319 0.000000173 18 6 -0.000000131 -0.000000026 -0.000000046 19 6 -0.000000168 -0.000001875 -0.000000836 20 6 -0.000000183 -0.000000477 -0.000000227 21 6 -0.000000027 -0.000000583 -0.000000356 22 6 -0.000000134 -0.000000989 -0.000000504 23 6 -0.000000374 -0.000001269 -0.000000788 24 6 -0.000000471 -0.000001163 -0.000000929 25 6 -0.000000426 -0.000000757 -0.000000572 26 6 -0.000000062 0.000000540 0.000000237 27 6 -0.000000259 0.000000330 -0.000000017 28 6 -0.000000279 0.000000454 0.000000101 29 6 -0.000000188 0.000000903 0.000000314 30 6 0.000000070 0.000001105 0.000000481 31 6 0.000000155 0.000000898 0.000000528 32 1 0.000001082 -0.000001208 0.000000030 33 1 0.000000955 0.000000156 0.000000613 34 1 -0.000000189 -0.000000155 -0.000000153 35 1 -0.000000058 0.000000975 0.000000422 36 1 0.000000087 0.000000352 0.000000203 37 1 0.000000190 -0.000000384 -0.000000105 38 1 0.000000088 -0.000001145 -0.000000471 39 1 -0.000000629 -0.000001409 -0.000000979 40 1 -0.000000565 -0.000000633 -0.000000587 41 1 -0.000000371 0.000000010 -0.000000218 42 1 -0.000000210 0.000001012 0.000000356 43 1 0.000000173 0.000001407 0.000000752 44 1 0.000000690 0.000000500 0.000000552 45 1 0.000000579 0.000000064 0.000000375 46 1 -0.000000887 0.000000550 -0.000000224 47 1 -0.000000872 0.000001088 0.000000043 48 1 -0.000000759 0.000001024 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000040 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 1.36D-12 DEPred=-1.49D-11 R=-9.13D-02 Trust test=-9.13D-02 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.41356947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.491172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679284 12.653626 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766422 4.199174 11.971753 10 6 0 3.039805 11.829202 5.581819 11 6 0 1.457599 12.233514 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681220 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819973 5.786431 10.912739 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265780 5.345118 9.011979 25 6 0 1.325318 5.920492 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436038 2.100112 32 1 0 3.998003 11.886372 6.081036 33 1 0 0.798200 12.634441 3.524738 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020723 6.775708 10.485747 38 1 0 0.630768 5.739082 11.979696 39 1 0 3.190651 4.948038 8.607393 40 1 0 1.513752 5.969318 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471545 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490824 6.496988 3.635827 47 1 0 -2.265869 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883064 5.609919 2.853086 0.000000 6 N 5.940217 5.185092 6.193179 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699270 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975552 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202770 6.762266 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153550 25 C 4.981850 7.996989 8.961054 4.468053 6.129996 26 C 5.268144 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932237 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820388 4.797005 3.125481 33 H 6.775797 3.409984 5.107015 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851773 37 H 4.423352 8.746761 11.359933 6.573339 7.305080 38 H 6.769947 10.822333 12.672199 7.978544 8.813836 39 H 7.122432 9.754841 9.733842 5.794103 7.481657 40 H 4.926476 7.376935 7.951183 3.621251 5.634078 41 H 6.560886 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196308 11.292811 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978806 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416536 6.486573 1.163234 9.130108 20 C 5.645797 7.885283 2.462908 5.393072 6.872481 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534988 4.877864 3.510335 8.358316 23 C 7.209310 9.425740 5.089825 2.592202 8.194229 24 C 6.387421 8.565376 4.252132 3.510752 7.376209 25 C 5.554383 7.757640 2.871245 4.833405 6.675340 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395692 4.503187 5.181388 11.507772 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914087 6.303702 30 C 5.914328 5.426689 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687476 1.081956 33 H 3.232378 2.149389 6.170395 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209986 37 H 6.924967 9.126970 4.073591 5.635911 8.128604 38 H 8.113086 10.343743 5.835922 3.493380 9.155646 39 H 6.647529 8.716815 4.891954 3.494457 7.518462 40 H 5.144609 7.245257 2.525594 5.647240 6.244017 41 H 4.187490 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255962 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986855 2.989971 9.638037 6.684664 47 H 6.643143 7.932921 3.470417 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971876 8.927517 8.919751 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270433 7.492054 7.594609 7.344519 7.885112 23 C 9.277143 7.683347 7.628590 7.543234 7.934186 24 C 8.395109 6.839692 6.597517 6.598951 6.872905 25 C 7.416448 5.641252 5.342357 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926046 34 H 4.417114 2.666546 1.923658 2.469574 3.064860 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626634 6.565119 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648265 7.296828 6.938608 7.074618 7.214778 40 H 6.871312 5.155305 4.626805 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081147 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992589 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491184 7.769878 32 H 6.779103 7.959120 7.076885 8.932422 7.177196 33 H 5.731346 7.622690 7.225766 11.308428 8.093556 34 H 2.422300 4.171969 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379327 5.139146 5.008473 9.884915 6.130422 45 H 2.556995 3.927565 3.540472 8.132491 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582103 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030517 7.921764 6.711706 27 C 8.697507 9.604559 9.358083 8.135718 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846385 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439081 11.456816 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884621 32 H 7.953401 8.405623 8.137991 7.374213 6.863391 33 H 9.106149 10.073642 10.139032 9.241095 8.182290 34 H 5.102328 5.998086 5.845658 4.729272 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246783 9.039202 8.661639 7.387509 6.404974 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790844 6.554480 45 H 5.426259 6.526764 6.825527 6.107164 4.917446 46 H 6.440460 7.428090 7.307351 6.150502 4.919907 47 H 6.779513 7.936380 8.091958 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433245 7.194581 7.204489 33 H 3.176297 3.711916 4.125836 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454042 10.591832 10.577456 40 H 5.892820 6.116292 7.454050 8.466897 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861267 8.764086 8.543515 5.214778 5.207965 37 H 9.150614 8.408803 9.278409 5.630682 6.818240 38 H 11.044608 9.160875 10.911477 7.021574 8.942624 39 H 9.440484 7.427973 9.520399 5.018691 8.083991 40 H 7.126379 6.498610 7.599707 2.751418 5.630537 41 H 3.369672 5.279331 4.275070 3.172779 4.523959 42 H 3.390752 7.975453 4.879344 6.933502 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061889 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803414 10.084942 7.322882 5.424658 42 H 11.096203 12.249353 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144228 11.542893 9.235252 44 H 6.029997 7.106924 9.060899 8.305997 6.113330 45 H 4.832899 5.529021 7.345025 6.678306 4.606743 46 H 5.806809 6.876037 8.452961 6.377223 4.041445 47 H 5.372149 6.964943 8.865016 7.546039 5.158695 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494478 6.390178 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524907262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000022 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1352 736. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000796 0.000000424 2 9 0.000000350 0.000001137 0.000000682 3 9 -0.000000495 0.000000260 -0.000000165 4 8 -0.000000169 -0.000000070 -0.000000099 5 7 0.000000977 -0.000000299 0.000000508 6 7 0.000000490 -0.000000438 -0.000000068 7 7 0.000001390 -0.000000408 0.000000263 8 7 -0.000000183 0.000000078 -0.000000019 9 7 -0.000000424 -0.000002087 -0.000001213 10 6 0.000001021 -0.000000986 0.000000284 11 6 0.000000602 -0.000000385 0.000000525 12 6 0.000000692 0.000000361 0.000000357 13 6 -0.000000010 0.000000329 0.000000198 14 6 -0.000000201 0.000000659 0.000000148 15 6 -0.000000740 0.000000873 0.000000011 16 6 -0.000000112 0.000000436 0.000000256 17 6 -0.000000013 0.000000339 0.000000155 18 6 -0.000000077 0.000000027 -0.000000249 19 6 -0.000000278 -0.000001781 -0.000000926 20 6 -0.000000188 -0.000000455 -0.000000383 21 6 -0.000000023 -0.000000634 -0.000000272 22 6 -0.000000126 -0.000001034 -0.000000482 23 6 -0.000000283 -0.000001317 -0.000000809 24 6 -0.000000453 -0.000001143 -0.000000805 25 6 -0.000000433 -0.000000702 -0.000000580 26 6 -0.000000035 0.000000508 0.000000198 27 6 -0.000000277 0.000000297 0.000000046 28 6 -0.000000342 0.000000523 0.000000024 29 6 -0.000000146 0.000000873 0.000000321 30 6 0.000000031 0.000001095 0.000000601 31 6 0.000000089 0.000000920 0.000000450 32 1 0.000001155 -0.000001192 0.000000044 33 1 0.000000985 0.000000225 0.000000565 34 1 -0.000000177 -0.000000143 -0.000000189 35 1 -0.000000042 0.000000995 0.000000435 36 1 0.000000010 0.000000361 0.000000181 37 1 0.000000166 -0.000000450 -0.000000085 38 1 0.000000057 -0.000001179 -0.000000488 39 1 -0.000000621 -0.000001358 -0.000000981 40 1 -0.000000518 -0.000000616 -0.000000550 41 1 -0.000000386 -0.000000001 -0.000000193 42 1 -0.000000211 0.000001016 0.000000350 43 1 0.000000184 0.000001410 0.000000741 44 1 0.000000688 0.000000460 0.000000644 45 1 0.000000573 0.000000067 0.000000276 46 1 -0.000000852 0.000000547 -0.000000206 47 1 -0.000000855 0.000001078 0.000000031 48 1 -0.000000758 0.000001006 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000053 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= 2.18D-11 DEPred=-1.49D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.29875132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 -0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20480 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09002 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00001 -0.00001 3.11671 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 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0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.208876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965502 7.979807 6.699716 2 9 0 -1.992311 10.817554 2.789945 3 9 0 2.392314 9.343738 -0.040622 4 8 0 1.083735 8.428029 4.481592 5 7 0 1.110688 11.215297 5.090259 6 7 0 2.126700 10.941875 5.936934 7 7 0 2.679323 12.653586 4.564459 8 7 0 -0.489483 7.380068 6.492421 9 7 0 3.766436 4.199204 11.971756 10 6 0 3.039821 11.829173 5.581831 11 6 0 1.457635 12.233487 4.281779 12 6 0 -0.109576 10.439136 5.114531 13 6 0 -0.053060 9.196332 4.183065 14 6 0 -1.352620 8.344864 4.380032 15 6 0 -1.370237 7.119809 3.456188 16 6 0 -1.475519 7.895928 5.810566 17 6 0 -2.183677 7.277711 8.054572 18 6 0 -0.864123 7.030264 7.772278 19 6 0 2.981154 4.681244 11.261768 20 6 0 0.123519 6.433294 8.681888 21 6 0 -0.110679 6.362341 10.063641 22 6 0 0.819950 5.786385 10.912732 23 6 0 2.016246 5.273117 10.389651 24 6 0 2.265812 5.345189 9.011988 25 6 0 1.325346 5.920555 8.171778 26 6 0 0.072411 9.645730 2.731194 27 6 0 1.188932 9.284079 1.975295 28 6 0 1.303893 9.708452 0.660221 29 6 0 0.340389 10.492293 0.044438 30 6 0 -0.778143 10.860164 0.785751 31 6 0 -0.891004 10.436042 2.100111 32 1 0 3.998014 11.886337 6.081058 33 1 0 0.798250 12.634412 3.524714 34 1 0 0.897257 7.979437 5.330463 35 1 0 -2.210779 8.980031 4.144368 36 1 0 -2.733871 7.070130 8.961167 37 1 0 -1.020775 6.775605 10.485736 38 1 0 0.630723 5.738993 11.979684 39 1 0 3.190706 4.948157 8.607408 40 1 0 1.513801 5.969423 7.105210 41 1 0 1.961266 8.671022 2.422523 42 1 0 0.463668 10.805035 -0.986296 43 1 0 -1.564410 11.471551 0.356839 44 1 0 -0.941917 11.087666 4.836913 45 1 0 -0.251067 10.115333 6.147006 46 1 0 -0.490842 6.496995 3.635824 47 1 0 -2.265887 6.520292 3.637775 48 1 0 -1.371865 7.427846 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928106 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638675 4.246594 4.795969 0.000000 5 N 5.447392 3.883072 5.609923 2.853080 0.000000 6 N 5.940220 5.185100 6.193203 3.086296 1.350518 7 N 7.633321 5.323916 5.678401 4.517532 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385839 9 N 9.349136 12.699267 13.139698 9.010128 10.180057 10 C 7.220194 5.842975 6.181313 4.074871 2.083277 11 C 6.595784 4.016537 5.282747 3.828999 1.345632 12 C 4.088695 3.015227 5.833949 2.422633 1.446395 13 C 4.036804 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715501 3.808435 5.597350 2.963928 5.059466 16 C 1.737145 4.234044 7.161891 2.932420 4.269135 17 C 1.714591 6.346921 9.525772 4.976484 5.928286 18 C 2.543190 6.359247 8.774848 4.071426 5.348608 19 C 8.188745 11.582808 12.240490 7.975549 9.180414 20 C 3.982807 7.642870 9.471023 4.747996 6.061505 21 C 4.699170 8.734765 10.828196 6.070664 7.055313 22 C 6.073734 9.959977 11.623384 6.957545 7.966103 23 C 6.764584 10.225696 11.202766 6.762264 8.013307 24 C 6.297179 9.316234 9.897178 5.605863 7.153491 25 C 4.981853 7.996973 8.961033 4.468028 6.129937 26 C 5.268149 2.374805 3.627136 2.359971 3.017738 27 C 6.424999 3.624294 2.348533 2.650549 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683284 29 C 7.844376 3.617332 2.353043 4.949958 5.155231 30 C 6.932243 2.343675 3.610296 4.800115 4.714085 31 C 5.611863 1.354363 4.068912 3.688246 3.681711 32 H 8.008388 6.917928 6.820414 4.797000 3.125481 33 H 6.775827 3.409999 5.106975 4.323283 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251775 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257898 10.605624 6.040248 6.851786 37 H 4.423349 8.746796 11.359960 6.573372 7.305147 38 H 6.769944 10.822357 12.672219 7.978566 8.813878 39 H 7.122436 9.754813 9.733806 5.794066 7.481568 40 H 4.926482 7.376904 7.951145 3.621198 5.633979 41 H 6.560885 4.513687 2.589485 2.251415 3.783336 42 H 8.877832 4.504662 2.597954 5.994367 6.124661 43 H 7.374784 2.555546 4.510125 5.769686 5.443076 44 H 4.150147 2.316542 6.160254 3.362021 2.072115 45 H 3.497731 3.846415 6.772707 2.720716 2.044752 46 H 4.208339 4.651575 5.471086 2.631256 5.190631 47 H 3.463398 4.388635 6.572769 3.946068 5.962720 48 H 4.611382 3.467146 4.882057 3.366144 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454150 6.447353 0.000000 9 N 9.196272 11.292760 7.632422 0.000000 10 C 1.321811 1.358183 5.751495 9.978754 0.000000 11 C 2.203508 1.322465 5.677489 11.358522 2.087324 12 C 2.435165 3.603377 3.376507 10.048968 3.474086 13 C 3.297626 4.423120 2.970253 10.011171 4.295848 14 C 4.612384 5.903869 2.477503 10.051144 5.733958 15 C 5.743767 6.946214 3.172093 10.364856 6.793017 16 C 4.719083 6.438230 1.305107 8.894050 5.992581 17 C 6.040682 8.045476 2.306748 7.760501 7.356302 18 C 5.254923 7.380235 1.378678 6.862404 6.562649 19 C 8.263138 10.416490 6.486574 1.163234 9.130060 20 C 5.645778 7.885264 2.462908 5.393073 6.872457 21 C 6.558027 8.809363 3.732677 4.832399 7.739413 22 C 7.283216 9.535003 4.877867 3.510335 8.358326 23 C 7.209279 9.425702 5.089826 2.592202 8.194187 24 C 6.387347 8.565289 4.252129 3.510752 7.376117 25 C 5.554309 7.757558 2.871241 4.833405 6.675254 26 C 4.022048 4.382242 4.426712 11.344534 4.658227 27 C 4.395712 4.503179 5.181386 11.507768 4.786481 28 C 5.481063 5.080226 6.530860 12.820560 5.633218 29 C 6.173698 5.529231 7.207712 13.914082 6.303722 30 C 5.914346 5.426700 6.690327 13.789427 6.206305 31 C 4.907507 4.872140 5.365872 12.571367 5.432732 32 H 2.101094 2.151207 6.372857 9.687412 1.081956 33 H 3.232378 2.149389 6.170386 12.301032 3.147187 34 H 3.264258 5.060651 1.905895 8.162667 4.412962 35 H 5.086832 6.130627 3.322061 10.947667 6.144324 36 H 6.910973 8.933571 3.350827 7.717503 8.209989 37 H 6.925028 9.127043 4.073600 5.635910 8.128669 38 H 8.113123 10.343787 5.835927 3.493380 9.155685 39 H 6.647421 8.716684 4.891948 3.494457 7.518328 40 H 5.144492 7.245129 2.525585 5.647239 6.243884 41 H 4.187509 4.578680 4.923089 10.697834 4.595479 42 H 7.121483 6.255969 8.280706 14.914972 7.129216 43 H 6.711357 6.091843 7.452588 14.704123 6.973334 44 H 3.263084 3.954709 4.085546 10.978410 4.118128 45 H 2.526080 4.187406 2.767278 9.223265 3.753214 46 H 5.648327 6.986839 2.989978 9.638051 6.684657 47 H 6.643143 7.932915 3.470421 10.546639 7.753328 48 H 6.086305 6.954972 4.179110 11.326757 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393561 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901539 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214765 4.789607 4.817592 3.915573 4.672446 18 C 6.681892 4.387866 4.269909 3.670713 4.346585 19 C 10.396044 8.971869 8.927514 8.919753 9.263276 20 C 7.401558 5.369090 5.282515 4.933462 5.478188 21 C 8.388081 6.412016 6.528093 6.146237 6.768950 22 C 9.270454 7.492078 7.594623 7.344525 7.885112 23 C 9.277117 7.683343 7.628588 7.543236 7.934195 24 C 8.395039 6.839659 6.597497 6.598948 6.872921 25 C 7.416381 5.641217 5.342335 5.236994 5.562478 26 C 3.319585 2.518513 1.525002 2.538038 2.997854 27 C 3.753809 3.588187 2.534659 3.622758 3.664212 28 C 4.417592 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090299 4.354601 5.125925 5.093126 30 C 4.371148 4.400294 3.851730 4.424434 4.633796 31 C 3.675131 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638133 7.643811 33 H 1.081053 2.858480 3.602576 4.874222 5.926034 34 H 4.417092 2.666544 1.923657 2.469575 3.064864 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131768 5.747497 5.876881 4.951727 5.671575 37 H 8.626708 6.565179 6.820561 6.312869 7.046641 38 H 10.105443 8.352826 8.556168 8.275199 8.863435 39 H 8.648158 7.296773 6.938575 7.074612 7.214800 40 H 6.871202 5.155239 4.626762 4.613641 4.791286 41 H 4.049893 3.829037 2.726348 3.862650 3.817543 42 H 5.548068 6.138614 5.438495 6.176473 6.056381 43 H 5.011832 5.081148 4.701149 5.099717 5.346150 44 H 2.716419 1.091080 2.189687 2.810762 4.223002 45 H 3.299290 1.091271 2.177346 2.733163 4.179259 46 H 6.092714 4.227578 2.788825 2.170513 1.092475 47 H 6.849814 4.710395 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432949 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740267 6.610841 5.699174 0.000000 20 C 3.597320 2.535688 1.469421 4.229839 0.000000 21 C 4.722640 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764153 2.486931 3.718283 1.402677 26 C 3.865285 6.247864 5.755892 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518399 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553129 12.906216 9.546101 30 C 5.875525 8.224674 7.967879 12.730212 9.097205 31 C 4.534458 6.863065 6.616156 11.491182 7.769879 32 H 6.779093 7.959114 7.076867 8.932363 7.177165 33 H 5.731350 7.622713 7.225771 11.308402 8.093551 34 H 2.422300 4.171971 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607651 2.940788 37 H 4.828989 2.741352 2.729880 4.583013 2.163436 38 H 6.866341 5.069024 4.648033 2.675586 3.408045 39 H 6.187515 5.883574 4.634032 2.675963 3.408639 40 H 3.784648 4.035375 2.687915 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751448 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521972 8.787882 8.672034 13.626734 9.876212 44 H 3.379337 5.139168 5.008486 9.884912 6.130429 45 H 2.556997 3.927580 3.540480 8.132488 4.485905 46 H 2.766967 4.795888 4.187358 8.573606 5.083725 47 H 2.690367 4.482024 4.395353 9.436037 5.582105 48 H 3.436368 5.706799 5.403095 10.241349 6.526056 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036103 9.076945 9.030515 7.921745 6.711686 27 C 8.697522 9.604571 9.358080 8.135697 7.051830 28 C 10.080763 10.987756 10.716411 9.471819 8.412616 29 C 10.846400 11.853074 11.707764 10.517456 9.376811 30 C 10.332239 11.439094 11.456815 10.361061 9.131144 31 C 8.978962 10.109845 10.189424 9.146383 7.884603 32 H 7.953418 8.405627 8.137939 7.374109 6.863295 33 H 9.106185 10.073667 10.139011 9.241033 8.182231 34 H 5.102343 5.998098 5.845656 4.729253 3.534873 35 H 6.804448 8.074369 8.403125 7.546235 6.171272 36 H 2.932158 4.252793 5.275740 5.289124 4.292074 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246796 9.039214 8.661635 7.387487 6.404951 42 H 11.923443 12.919003 12.744598 11.533573 10.414938 43 H 11.065232 12.224285 12.324731 11.274507 10.011869 44 H 7.094952 8.253686 8.566949 7.790817 6.554452 45 H 5.426296 6.526792 6.825525 6.107133 4.917412 46 H 6.440457 7.428091 7.307363 6.150523 4.919929 47 H 6.779500 7.936372 8.091967 7.127364 5.814965 48 H 7.831839 8.934888 8.934876 7.822108 6.539897 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626035 5.614266 6.433269 7.194607 7.204512 33 H 3.176277 3.711882 4.125801 4.112253 3.624209 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107026 36 H 7.302157 8.312181 9.600520 10.033460 9.220990 37 H 8.340599 9.143460 10.514106 11.166344 10.527688 38 H 10.055291 10.628595 12.014159 12.850224 12.390135 39 H 8.143762 8.172652 9.454008 10.591799 10.577425 40 H 5.892780 6.116250 7.454011 8.466862 8.313117 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997787 4.938689 4.996658 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324176 3.653332 4.731675 5.436120 5.219454 47 H 4.007230 4.726323 5.636801 5.956638 5.402028 48 H 2.666369 3.192231 3.926181 4.231803 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469451 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044002 4.993929 0.000000 35 H 2.835624 7.123658 4.774173 3.473888 0.000000 36 H 7.861273 8.764083 8.543544 5.214780 5.207965 37 H 9.150647 8.408865 9.278486 5.630710 6.818251 38 H 11.044632 9.160910 10.911526 7.021593 8.942630 39 H 9.440453 7.427821 9.520302 5.018659 8.083983 40 H 7.126345 6.498467 7.599608 2.751365 5.630528 41 H 3.369672 5.279344 4.275031 3.172778 4.523959 42 H 3.390752 7.975482 4.879321 6.933501 6.066879 43 H 2.136528 7.992453 4.119446 6.556798 4.579393 44 H 2.813768 5.156423 2.672540 3.645167 2.555730 45 H 4.109712 4.603856 3.784606 2.558797 3.023234 46 H 4.246721 7.427921 6.272319 2.645043 3.063049 47 H 4.425812 8.602356 6.839896 3.872954 2.511969 48 H 3.061886 7.887111 5.750235 3.741001 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312089 0.000000 38 H 4.712098 2.456398 0.000000 39 H 6.303057 4.960267 4.307108 0.000000 40 H 4.764331 4.301391 4.959175 2.472164 0.000000 41 H 8.207376 8.803441 10.084962 7.322845 5.424613 42 H 11.096206 12.249383 13.921542 11.566283 9.484640 43 H 9.735225 11.177746 13.144252 11.542863 9.235221 44 H 6.030022 7.106989 9.060943 8.305949 6.113276 45 H 4.832916 5.529088 7.345069 6.678255 4.606678 46 H 5.806801 6.876028 8.452957 6.377252 4.041481 47 H 5.372134 6.964916 8.865000 7.546076 5.158740 48 H 6.702952 8.111821 9.923882 8.087087 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997108 4.539375 0.000000 45 H 4.566424 7.202120 6.090175 1.771736 0.000000 46 H 3.494471 6.390171 6.053965 4.766587 4.410884 47 H 4.896049 6.869608 5.980934 4.904256 4.824941 48 H 3.557452 5.127817 4.538180 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528924502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000025 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2781 384. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000011 0.000000811 0.000000298 2 9 0.000000282 0.000001146 0.000000722 3 9 -0.000000547 0.000000295 -0.000000145 4 8 -0.000000176 -0.000000062 -0.000000144 5 7 0.000000655 -0.000000046 0.000000201 6 7 0.000001033 -0.000000777 0.000000259 7 7 0.000000892 -0.000000637 0.000000388 8 7 -0.000000317 0.000000094 -0.000000082 9 7 -0.000000410 -0.000002091 -0.000001195 10 6 0.000001014 -0.000000767 0.000000126 11 6 0.000001216 0.000000018 0.000000391 12 6 0.000000380 0.000000051 0.000000415 13 6 0.000000062 0.000000330 0.000000106 14 6 -0.000000220 0.000000738 0.000000250 15 6 -0.000000653 0.000000802 0.000000006 16 6 -0.000000032 0.000000513 0.000000041 17 6 0.000000010 0.000000313 0.000000187 18 6 -0.000000133 -0.000000046 0.000000027 19 6 -0.000000266 -0.000001820 -0.000000925 20 6 -0.000000182 -0.000000483 -0.000000199 21 6 0.000000011 -0.000000593 -0.000000372 22 6 -0.000000078 -0.000001011 -0.000000525 23 6 -0.000000393 -0.000001257 -0.000000795 24 6 -0.000000470 -0.000001177 -0.000000870 25 6 -0.000000429 -0.000000769 -0.000000526 26 6 -0.000000055 0.000000544 0.000000252 27 6 -0.000000254 0.000000335 -0.000000029 28 6 -0.000000268 0.000000441 0.000000113 29 6 -0.000000186 0.000000906 0.000000312 30 6 0.000000071 0.000001112 0.000000462 31 6 0.000000156 0.000000897 0.000000540 32 1 0.000001064 -0.000001210 0.000000023 33 1 0.000000975 0.000000128 0.000000647 34 1 -0.000000183 -0.000000157 -0.000000146 35 1 -0.000000061 0.000000972 0.000000425 36 1 0.000000095 0.000000350 0.000000203 37 1 0.000000189 -0.000000374 -0.000000101 38 1 0.000000098 -0.000001141 -0.000000487 39 1 -0.000000643 -0.000001410 -0.000000971 40 1 -0.000000563 -0.000000637 -0.000000608 41 1 -0.000000369 0.000000010 -0.000000223 42 1 -0.000000210 0.000001012 0.000000357 43 1 0.000000172 0.000001407 0.000000754 44 1 0.000000686 0.000000510 0.000000538 45 1 0.000000575 0.000000060 0.000000406 46 1 -0.000000891 0.000000549 -0.000000228 47 1 -0.000000873 0.000001092 0.000000046 48 1 -0.000000759 0.000001029 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000051 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -1.86D-11 DEPred=-2.21D-11 R= 8.44D-01 Trust test= 8.44D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.70383898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.484904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699716 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392331 9.343756 -0.040614 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110674 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936916 7 7 0 2.679282 12.653629 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199172 11.971754 10 6 0 3.039804 11.829203 5.581818 11 6 0 1.457597 12.233516 4.281791 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277722 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681219 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110650 6.362396 10.063648 22 6 0 0.819975 5.786434 10.912739 23 6 0 2.016238 5.273100 10.389650 24 6 0 2.265778 5.345114 9.011978 25 6 0 1.325316 5.920488 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660227 29 6 0 0.340398 10.492299 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100112 32 1 0 3.998002 11.886374 6.081035 33 1 0 0.798197 12.634443 3.524740 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020720 6.775715 10.485748 38 1 0 0.630771 5.739088 11.979697 39 1 0 3.190648 4.948031 8.607393 40 1 0 1.513749 5.969312 7.105195 41 1 0 1.961280 8.671034 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941929 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496987 3.635827 47 1 0 -2.265868 6.520279 3.637769 48 1 0 -1.371842 7.427835 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193177 3.086292 1.350519 7 N 7.633304 5.323901 5.678410 4.517554 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385850 9 N 9.349135 12.699271 13.139705 9.010133 10.180084 10 C 7.220186 5.842962 6.181295 4.074880 2.083277 11 C 6.595761 4.016523 5.282766 3.829022 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928275 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240496 7.975553 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734745 10.828182 6.070646 7.055281 22 C 6.073735 9.959961 11.623372 6.957530 7.966081 23 C 6.764583 10.225696 11.202771 6.762267 8.013328 24 C 6.297176 9.316251 9.897200 5.605886 7.153553 25 C 4.981849 7.996990 8.961055 4.468055 6.129999 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820386 4.797006 3.125481 33 H 6.775795 3.409984 5.107018 4.323311 2.135986 34 H 4.098262 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746759 11.359931 6.573337 7.305076 38 H 6.769947 10.822331 12.672198 7.978543 8.813833 39 H 7.122432 9.754843 9.733845 5.794106 7.481662 40 H 4.926475 7.376937 7.951186 3.621254 5.634084 41 H 6.560886 4.513688 2.589484 2.251417 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443067 44 H 4.150119 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572773 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447372 0.000000 9 N 9.196311 11.292814 7.632421 0.000000 10 C 1.321811 1.358183 5.751516 9.978809 0.000000 11 C 2.203509 1.322465 5.677502 11.358560 2.087323 12 C 2.435166 3.603378 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477503 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364845 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263174 10.416539 6.486573 1.163234 9.130111 20 C 5.645798 7.885284 2.462908 5.393072 6.872483 21 C 6.558001 8.809333 3.732671 4.832399 7.739389 22 C 7.283202 9.534987 4.877863 3.510336 8.358315 23 C 7.209311 9.425742 5.089825 2.592202 8.194231 24 C 6.387426 8.565381 4.252133 3.510752 7.376214 25 C 5.554388 7.757645 2.871246 4.833405 6.675345 26 C 4.022032 4.382245 4.426713 11.344539 4.658217 27 C 4.395691 4.503188 5.181388 11.507773 4.786469 28 C 5.481038 5.080230 6.530861 12.820566 5.633201 29 C 6.173675 5.529225 7.207713 13.914088 6.303701 30 C 5.914327 5.426688 6.690327 13.789432 6.206285 31 C 4.907492 4.872131 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372881 9.687480 1.081956 33 H 3.232378 2.149389 6.170396 12.301064 3.147187 34 H 3.264265 5.060676 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910974 8.933557 3.350827 7.717497 8.209986 37 H 6.924963 9.126965 4.073590 5.635911 8.128599 38 H 8.113083 10.343740 5.835922 3.493380 9.155643 39 H 6.647535 8.716823 4.891954 3.494457 7.518470 40 H 5.144616 7.245265 2.525594 5.647240 6.244025 41 H 4.187488 4.578699 4.923092 10.697840 4.595472 42 H 7.121459 6.255962 8.280707 14.914978 7.129193 43 H 6.711340 6.091825 7.452587 14.704128 6.973313 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526087 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986857 2.989971 9.638037 6.684664 47 H 6.643143 7.932922 3.470417 10.546627 7.753332 48 H 6.086296 6.954978 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396078 8.971877 8.927517 8.919752 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388046 6.411981 6.528073 6.146230 6.768953 22 C 9.270432 7.492052 7.594608 7.344519 7.885112 23 C 9.277145 7.683347 7.628590 7.543234 7.934186 24 C 8.395113 6.839694 6.597518 6.598951 6.872904 25 C 7.416452 5.641254 5.342359 5.236999 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770056 4.655052 29 C 4.715411 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081054 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747480 5.876876 4.951728 5.671583 37 H 8.626629 6.565115 6.820524 6.312857 7.046651 38 H 10.105395 8.352784 8.556144 8.275192 8.863440 39 H 8.648271 7.296832 6.938611 7.074619 7.214777 40 H 6.871318 5.155309 4.626808 4.613650 4.791258 41 H 4.049918 3.829037 2.726348 3.862652 3.817547 42 H 5.548072 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081147 4.701149 5.099716 5.346153 44 H 2.716411 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959120 7.076886 8.932426 7.177197 33 H 5.731346 7.622689 7.225766 11.308430 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687912 4.592331 2.152666 41 H 4.887855 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923137 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130421 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582103 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030518 7.921765 6.711708 27 C 8.697506 9.604558 9.358083 8.135720 7.051853 28 C 10.080747 10.987744 10.716414 9.471841 8.412638 29 C 10.846384 11.853061 11.707767 10.517477 9.376831 30 C 10.332221 11.439080 11.456817 10.361080 9.131163 31 C 8.978943 10.109829 10.189426 9.146401 7.884622 32 H 7.953399 8.405623 8.137994 7.374219 6.863397 33 H 9.106146 10.073641 10.139033 9.241099 8.182294 34 H 5.102327 5.998085 5.845658 4.729274 3.534898 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289113 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661640 7.387511 6.404976 42 H 11.923427 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224270 12.324732 11.274525 10.011886 44 H 7.094913 8.253656 8.566949 7.790846 6.554482 45 H 5.426257 6.526762 6.825527 6.107166 4.917448 46 H 6.440460 7.428090 7.307351 6.150501 4.919907 47 H 6.779514 7.936381 8.091958 7.127338 5.814938 48 H 7.831841 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614248 6.433243 7.194579 7.204488 33 H 3.176299 3.711919 4.125839 4.112279 3.624219 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340564 9.143428 10.514074 11.166311 10.527653 38 H 10.055267 10.628572 12.014136 12.850201 12.390110 39 H 8.143797 8.172690 9.454045 10.591835 10.577458 40 H 5.892822 6.116294 7.454053 8.466900 8.313153 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993953 0.000000 35 H 2.835622 7.123660 4.774167 3.473888 0.000000 36 H 7.861266 8.764087 8.543514 5.214778 5.207965 37 H 9.150611 8.408799 9.278404 5.630680 6.818239 38 H 11.044607 9.160873 10.911474 7.021573 8.942623 39 H 9.440486 7.427982 9.520405 5.018694 8.083992 40 H 7.126382 6.498618 7.599714 2.751421 5.630538 41 H 3.369672 5.279330 4.275073 3.172779 4.523959 42 H 3.390752 7.975451 4.879346 6.933502 6.066877 43 H 2.136528 7.992428 4.119445 6.556798 4.579390 44 H 2.813770 5.156423 2.672528 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427926 6.272342 2.645037 3.063049 47 H 4.425813 8.602360 6.839903 3.872950 2.511967 48 H 3.061890 7.887105 5.750251 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803412 10.084941 7.322885 5.424661 42 H 11.096203 12.249351 13.921518 11.566318 9.484676 43 H 9.735218 11.177710 13.144227 11.542895 9.235254 44 H 6.029996 7.106920 9.060896 8.306000 6.113334 45 H 4.832899 5.529017 7.345022 6.678309 4.606747 46 H 5.806809 6.876038 8.452961 6.377222 4.041443 47 H 5.372149 6.964944 8.865018 7.546038 5.158692 48 H 6.702960 8.111827 9.923884 8.087067 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524472844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000027 0.000011 -0.000016 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2423 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3463. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3527 3449. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000083 0.000000764 0.000000464 2 9 0.000000347 0.000001137 0.000000687 3 9 -0.000000503 0.000000262 -0.000000154 4 8 -0.000000124 -0.000000079 -0.000000109 5 7 0.000000731 -0.000000364 0.000000430 6 7 0.000000672 -0.000000513 0.000000144 7 7 0.000001336 -0.000000640 0.000000452 8 7 -0.000000049 0.000000079 -0.000000134 9 7 -0.000000395 -0.000002105 -0.000001187 10 6 0.000001041 -0.000000726 0.000000026 11 6 0.000000861 -0.000000160 0.000000468 12 6 0.000000617 0.000000287 0.000000326 13 6 -0.000000038 0.000000280 0.000000224 14 6 -0.000000189 0.000000644 0.000000186 15 6 -0.000000760 0.000000890 0.000000019 16 6 -0.000000290 0.000000489 0.000000209 17 6 -0.000000090 0.000000374 0.000000105 18 6 -0.000000173 0.000000004 -0.000000089 19 6 -0.000000418 -0.000001691 -0.000001052 20 6 -0.000000156 -0.000000457 -0.000000396 21 6 -0.000000040 -0.000000635 -0.000000223 22 6 -0.000000070 -0.000001058 -0.000000499 23 6 -0.000000203 -0.000001370 -0.000000744 24 6 -0.000000441 -0.000001163 -0.000000717 25 6 -0.000000400 -0.000000708 -0.000000607 26 6 -0.000000035 0.000000517 0.000000198 27 6 -0.000000233 0.000000283 0.000000013 28 6 -0.000000362 0.000000549 -0.000000005 29 6 -0.000000133 0.000000856 0.000000342 30 6 0.000000052 0.000001086 0.000000597 31 6 0.000000047 0.000000958 0.000000414 32 1 0.000001091 -0.000001232 0.000000041 33 1 0.000000939 0.000000216 0.000000560 34 1 -0.000000188 -0.000000143 -0.000000179 35 1 -0.000000027 0.000000997 0.000000437 36 1 0.000000020 0.000000367 0.000000164 37 1 0.000000174 -0.000000440 -0.000000090 38 1 0.000000053 -0.000001159 -0.000000500 39 1 -0.000000642 -0.000001362 -0.000000994 40 1 -0.000000524 -0.000000626 -0.000000567 41 1 -0.000000387 -0.000000004 -0.000000179 42 1 -0.000000213 0.000001016 0.000000358 43 1 0.000000185 0.000001408 0.000000744 44 1 0.000000687 0.000000479 0.000000648 45 1 0.000000585 0.000000065 0.000000305 46 1 -0.000000839 0.000000542 -0.000000204 47 1 -0.000000844 0.000001082 0.000000026 48 1 -0.000000756 0.000001004 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000038 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -2.73D-12 DEPred=-2.48D-11 R= 1.10D-01 Trust test= 1.10D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.71565885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 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2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00001 -0.00001 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00001 -0.00001 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00001 -0.00001 -1.13758 D37 0.97682 -0.00000 0.00000 -0.00001 -0.00001 0.97682 D38 3.09100 0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07121 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D47 -1.08139 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.131537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979809 6.699716 2 9 0 -1.992312 10.817550 2.789943 3 9 0 2.392321 9.343745 -0.040618 4 8 0 1.083736 8.428029 4.481593 5 7 0 1.110683 11.215299 5.090259 6 7 0 2.126699 10.941878 5.936930 7 7 0 2.679311 12.653598 4.564462 8 7 0 -0.489483 7.380065 6.492419 9 7 0 3.766433 4.199197 11.971755 10 6 0 3.039815 11.829181 5.581829 11 6 0 1.457624 12.233495 4.281783 12 6 0 -0.109578 10.439134 5.114532 13 6 0 -0.053060 9.196331 4.183065 14 6 0 -1.352618 8.344860 4.380030 15 6 0 -1.370232 7.119805 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183675 7.277715 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981152 4.681238 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110669 6.362360 10.063643 22 6 0 0.819959 5.786403 10.912734 23 6 0 2.016244 5.273113 10.389650 24 6 0 2.265801 5.345164 9.011984 25 6 0 1.325336 5.920533 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284081 1.975297 28 6 0 1.303898 9.708456 0.660223 29 6 0 0.340393 10.492296 0.044440 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998010 11.886347 6.081054 33 1 0 0.798235 12.634420 3.524722 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980026 4.144365 36 1 0 -2.733868 7.070135 8.961168 37 1 0 -1.020756 6.775643 10.485740 38 1 0 0.630741 5.739027 11.979688 39 1 0 3.190687 4.948115 8.607402 40 1 0 1.513783 5.969385 7.105204 41 1 0 1.961270 8.671026 2.422525 42 1 0 0.463672 10.805038 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941921 11.087662 4.836914 45 1 0 -0.251068 10.115330 6.147007 46 1 0 -0.490836 6.496992 3.635824 47 1 0 -2.265881 6.520288 3.637773 48 1 0 -1.371858 7.427843 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447386 3.883070 5.609921 2.853081 0.000000 6 N 5.940218 5.185098 6.193196 3.086295 1.350518 7 N 7.633315 5.323913 5.678402 4.517538 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385841 9 N 9.349136 12.699268 13.139698 9.010128 10.180063 10 C 7.220190 5.842972 6.181307 4.074874 2.083277 11 C 6.595777 4.016533 5.282751 3.829006 1.345632 12 C 4.088689 3.015228 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715504 3.808435 5.597352 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932419 4.269135 17 C 1.714591 6.346919 9.525772 4.976483 5.928281 18 C 2.543190 6.359246 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180419 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734758 10.828190 6.070657 7.055300 22 C 6.073734 9.959972 11.623378 6.957539 7.966093 23 C 6.764584 10.225695 11.202766 6.762264 8.013311 24 C 6.297178 9.316240 9.897184 5.605870 7.153510 25 C 4.981852 7.996979 8.961039 4.468036 6.129956 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611860 1.354363 4.068912 3.688246 3.681709 32 H 8.008386 6.917925 6.820405 4.797001 3.125481 33 H 6.775817 3.409995 5.106985 4.323290 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605625 6.040247 6.851780 37 H 4.423350 8.746784 11.359950 6.573359 7.305121 38 H 6.769945 10.822348 12.672211 7.978557 8.813860 39 H 7.122434 9.754823 9.733818 5.794078 7.481597 40 H 4.926480 7.376915 7.951158 3.621216 5.634013 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877832 4.504662 2.597954 5.994367 6.124658 43 H 7.374782 2.555546 4.510125 5.769686 5.443074 44 H 4.150139 2.316543 6.160255 3.362021 2.072115 45 H 3.497725 3.846416 6.772706 2.720715 2.044752 46 H 4.208342 4.651576 5.471090 2.631256 5.190632 47 H 3.463404 4.388635 6.572771 3.946067 5.962720 48 H 4.611385 3.467147 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454154 6.447358 0.000000 9 N 9.196281 11.292773 7.632421 0.000000 10 C 1.321811 1.358183 5.751500 9.978767 0.000000 11 C 2.203508 1.322465 5.677493 11.358530 2.087324 12 C 2.435165 3.603378 3.376508 10.048969 3.474087 13 C 3.297625 4.423122 2.970253 10.011171 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743767 6.946217 3.172091 10.364853 6.793018 16 C 4.719085 6.438231 1.305107 8.894050 5.992583 17 C 6.040681 8.045472 2.306748 7.760500 7.356300 18 C 5.254925 7.380236 1.378678 6.862404 6.562651 19 C 8.263146 10.416501 6.486574 1.163234 9.130072 20 C 5.645782 7.885268 2.462908 5.393073 6.872463 21 C 6.558015 8.809350 3.732675 4.832399 7.739401 22 C 7.283208 9.534994 4.877866 3.510335 8.358318 23 C 7.209286 9.425711 5.089825 2.592202 8.194197 24 C 6.387371 8.565316 4.252131 3.510752 7.376146 25 C 5.554333 7.757584 2.871242 4.833405 6.675281 26 C 4.022044 4.382243 4.426712 11.344535 4.658224 27 C 4.395706 4.503181 5.181386 11.507768 4.786477 28 C 5.481056 5.080226 6.530860 12.820560 5.633213 29 C 6.173691 5.529229 7.207712 13.914083 6.303715 30 C 5.914341 5.426697 6.690327 13.789427 6.206299 31 C 4.907503 4.872138 5.365872 12.571367 5.432728 32 H 2.101094 2.151207 6.372863 9.687428 1.081956 33 H 3.232378 2.149390 6.170389 12.301039 3.147187 34 H 3.264260 5.060658 1.905895 8.162667 4.412967 35 H 5.086833 6.130627 3.322062 10.947667 6.144324 36 H 6.910971 8.933565 3.350827 7.717501 8.209986 37 H 6.925002 9.127014 4.073596 5.635910 8.128642 38 H 8.113105 10.343767 5.835926 3.493380 9.155666 39 H 6.647457 8.716727 4.891950 3.494457 7.518372 40 H 5.144533 7.245172 2.525588 5.647239 6.243929 41 H 4.187503 4.578685 4.923089 10.697834 4.595476 42 H 7.121476 6.255966 8.280706 14.914972 7.129209 43 H 6.711353 6.091838 7.452587 14.704124 6.973328 44 H 3.263085 3.954707 4.085545 10.978411 4.118128 45 H 2.526082 4.187406 2.767278 9.223266 3.753215 46 H 5.648327 6.986844 2.989976 9.638047 6.684659 47 H 6.643143 7.932917 3.470420 10.546636 7.753329 48 H 6.086303 6.954974 4.179109 11.326753 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214760 4.789602 4.817590 3.915574 4.672449 18 C 6.681891 4.387863 4.269908 3.670713 4.346586 19 C 10.396051 8.971870 8.927514 8.919752 9.263273 20 C 7.401560 5.369089 5.282514 4.933462 5.478187 21 C 8.388067 6.412003 6.528086 6.146235 6.768951 22 C 9.270444 7.492068 7.594617 7.344523 7.885112 23 C 9.277123 7.683343 7.628588 7.543235 7.934192 24 C 8.395061 6.839670 6.597503 6.598949 6.872916 25 C 7.416402 5.641229 5.342343 5.236996 5.562473 26 C 3.319587 2.518513 1.525002 2.538038 2.997855 27 C 3.753813 3.588187 2.534659 3.622758 3.664214 28 C 4.417595 4.729976 3.809727 4.770056 4.655050 29 C 4.715406 5.090298 4.354601 5.125926 5.093127 30 C 4.371147 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638134 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417099 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131761 5.747491 5.876879 4.951727 5.671578 37 H 8.626679 6.565157 6.820548 6.312865 7.046645 38 H 10.105424 8.352811 8.556159 8.275197 8.863437 39 H 8.648193 7.296792 6.938586 7.074615 7.214793 40 H 6.871239 5.155262 4.626777 4.613644 4.791277 41 H 4.049899 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011829 5.081148 4.701149 5.099717 5.346151 44 H 2.716417 1.091080 2.189687 2.810761 4.223002 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883201 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206759 4.270214 1.428968 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549788 10.518399 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616155 11.491182 7.769879 32 H 6.779095 7.959113 7.076871 8.932377 7.177172 33 H 5.731349 7.622705 7.225769 11.308408 8.093551 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741356 2.729880 4.583013 2.163436 38 H 6.866340 5.069026 4.648033 2.675586 3.408045 39 H 6.187516 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876211 44 H 3.379334 5.139161 5.008482 9.884912 6.130426 45 H 2.556996 3.927574 3.540477 8.132488 4.485903 46 H 2.766967 4.795891 4.187358 8.573603 5.083723 47 H 2.690367 4.482028 4.395354 9.436034 5.582105 48 H 3.436368 5.706801 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036096 9.076939 9.030515 7.921751 6.711693 27 C 8.697516 9.604566 9.358080 8.135704 7.051837 28 C 10.080757 10.987751 10.716410 9.471825 8.412623 29 C 10.846394 11.853068 11.707764 10.517462 9.376817 30 C 10.332233 11.439089 11.456814 10.361067 9.131150 31 C 8.978955 10.109839 10.189424 9.146388 7.884609 32 H 7.953407 8.405620 8.137951 7.374141 6.863325 33 H 9.106170 10.073656 10.139016 9.241052 8.182250 34 H 5.102337 5.998093 5.845655 4.729259 3.534881 35 H 6.804446 8.074368 8.403125 7.546237 6.171274 36 H 2.932161 4.252795 5.275738 5.289121 4.292070 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661635 7.387493 6.404958 42 H 11.923437 12.918998 12.744598 11.533579 10.414944 43 H 11.065226 12.224280 12.324731 11.274513 10.011874 44 H 7.094938 8.253675 8.566948 7.790826 6.554462 45 H 5.426282 6.526781 6.825525 6.107144 4.917424 46 H 6.440459 7.428091 7.307359 6.150516 4.919922 47 H 6.779505 7.936376 8.091965 7.127356 5.814956 48 H 7.831840 8.934888 8.934873 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194599 7.204505 33 H 3.176283 3.711891 4.125810 4.112260 3.624211 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312181 9.600520 10.033460 9.220989 37 H 8.340587 9.143448 10.514095 11.166333 10.527676 38 H 10.055282 10.628586 12.014150 12.850215 12.390126 39 H 8.143773 8.172664 9.454019 10.591810 10.577435 40 H 5.892794 6.116264 7.454025 8.466874 8.313129 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653334 4.731677 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469447 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044007 4.993935 0.000000 35 H 2.835623 7.123658 4.774172 3.473888 0.000000 36 H 7.861271 8.764082 8.543534 5.214779 5.207965 37 H 9.150635 8.408838 9.278458 5.630699 6.818247 38 H 11.044623 9.160891 10.911506 7.021585 8.942628 39 H 9.440464 7.427870 9.520334 5.018670 8.083986 40 H 7.126357 6.498515 7.599642 2.751384 5.630531 41 H 3.369672 5.279340 4.275042 3.172778 4.523959 42 H 3.390752 7.975473 4.879327 6.933501 6.066879 43 H 2.136528 7.992446 4.119446 6.556798 4.579393 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023236 46 H 4.246722 7.427922 6.272326 2.645041 3.063049 47 H 4.425812 8.602357 6.839898 3.872953 2.511968 48 H 3.061887 7.887110 5.750240 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312099 0.000000 38 H 4.712102 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764325 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803431 10.084954 7.322857 5.424628 42 H 11.096205 12.249372 13.921533 11.566294 9.484651 43 H 9.735223 11.177734 13.144243 11.542873 9.235232 44 H 6.030014 7.106965 9.060926 8.305965 6.113295 45 H 4.832910 5.529063 7.345052 6.678273 4.606702 46 H 5.806804 6.876032 8.452959 6.377242 4.041468 47 H 5.372140 6.964927 8.865007 7.546064 5.158724 48 H 6.702955 8.111824 9.923884 8.087081 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494473 6.390174 6.053967 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904255 4.824942 48 H 3.557452 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528263016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2422 1733. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000023 0.000000818 0.000000308 2 9 0.000000310 0.000001137 0.000000708 3 9 -0.000000531 0.000000285 -0.000000153 4 8 -0.000000200 -0.000000056 -0.000000120 5 7 0.000000792 0.000000031 0.000000216 6 7 0.000000929 -0.000000758 0.000000223 7 7 0.000000882 -0.000000546 0.000000263 8 7 -0.000000264 0.000000058 -0.000000000 9 7 -0.000000376 -0.000002118 -0.000001163 10 6 0.000000997 -0.000000897 0.000000232 11 6 0.000001051 -0.000000085 0.000000390 12 6 0.000000458 0.000000103 0.000000398 13 6 0.000000079 0.000000341 0.000000129 14 6 -0.000000206 0.000000698 0.000000222 15 6 -0.000000676 0.000000815 -0.000000002 16 6 -0.000000119 0.000000529 0.000000097 17 6 0.000000068 0.000000323 0.000000142 18 6 -0.000000103 -0.000000049 -0.000000015 19 6 -0.000000350 -0.000001756 -0.000001003 20 6 -0.000000204 -0.000000454 -0.000000281 21 6 0.000000024 -0.000000607 -0.000000338 22 6 -0.000000053 -0.000001022 -0.000000526 23 6 -0.000000352 -0.000001281 -0.000000778 24 6 -0.000000484 -0.000001170 -0.000000827 25 6 -0.000000413 -0.000000773 -0.000000524 26 6 -0.000000041 0.000000533 0.000000226 27 6 -0.000000267 0.000000328 -0.000000002 28 6 -0.000000285 0.000000458 0.000000097 29 6 -0.000000176 0.000000896 0.000000307 30 6 0.000000054 0.000001110 0.000000502 31 6 0.000000138 0.000000904 0.000000527 32 1 0.000001126 -0.000001203 0.000000053 33 1 0.000001014 0.000000135 0.000000673 34 1 -0.000000184 -0.000000147 -0.000000167 35 1 -0.000000055 0.000000980 0.000000426 36 1 0.000000063 0.000000346 0.000000216 37 1 0.000000171 -0.000000387 -0.000000099 38 1 0.000000081 -0.000001146 -0.000000502 39 1 -0.000000651 -0.000001393 -0.000000978 40 1 -0.000000555 -0.000000633 -0.000000594 41 1 -0.000000383 0.000000013 -0.000000218 42 1 -0.000000211 0.000001015 0.000000351 43 1 0.000000173 0.000001409 0.000000748 44 1 0.000000692 0.000000493 0.000000569 45 1 0.000000573 0.000000067 0.000000375 46 1 -0.000000884 0.000000551 -0.000000223 47 1 -0.000000869 0.000001085 0.000000041 48 1 -0.000000759 0.000001020 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000036 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= -2.73D-12 DEPred=-1.13D-11 R= 2.41D-01 Trust test= 2.41D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.47185020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 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-0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.054836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979817 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343756 -0.040614 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941886 5.936916 7 7 0 2.679282 12.653628 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199172 11.971754 10 6 0 3.039804 11.829203 5.581818 11 6 0 1.457597 12.233516 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681219 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362395 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016238 5.273100 10.389650 24 6 0 2.265779 5.345115 9.011978 25 6 0 1.325317 5.920489 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886374 6.081035 33 1 0 0.798197 12.634443 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070148 8.961172 37 1 0 -1.020721 6.775712 10.485748 38 1 0 0.630770 5.739085 11.979697 39 1 0 3.190649 4.948033 8.607393 40 1 0 1.513750 5.969314 7.105195 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941929 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496987 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193177 3.086292 1.350519 7 N 7.633303 5.323901 5.678409 4.517554 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385850 9 N 9.349135 12.699271 13.139704 9.010133 10.180084 10 C 7.220186 5.842962 6.181295 4.074880 2.083277 11 C 6.595761 4.016523 5.282765 3.829022 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928275 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240495 7.975553 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828182 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957530 7.966083 23 C 6.764583 10.225696 11.202771 6.762267 8.013328 24 C 6.297176 9.316251 9.897200 5.605886 7.153552 25 C 4.981850 7.996990 8.961055 4.468054 6.129998 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820386 4.797006 3.125481 33 H 6.775795 3.409984 5.107017 4.323310 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040245 6.851772 37 H 4.423352 8.746760 11.359932 6.573338 7.305078 38 H 6.769947 10.822332 12.672198 7.978543 8.813835 39 H 7.122432 9.754843 9.733844 5.794105 7.481661 40 H 4.926475 7.376937 7.951185 3.621253 5.634082 41 H 6.560886 4.513687 2.589484 2.251417 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150119 2.316542 6.160257 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572773 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447372 0.000000 9 N 9.196311 11.292814 7.632421 0.000000 10 C 1.321811 1.358183 5.751516 9.978809 0.000000 11 C 2.203509 1.322465 5.677503 11.358560 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477502 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263174 10.416539 6.486573 1.163234 9.130111 20 C 5.645798 7.885284 2.462908 5.393072 6.872483 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877863 3.510335 8.358316 23 C 7.209312 9.425742 5.089825 2.592202 8.194231 24 C 6.387425 8.565380 4.252133 3.510752 7.376213 25 C 5.554387 7.757644 2.871245 4.833405 6.675344 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395691 4.503187 5.181388 11.507773 4.786469 28 C 5.481039 5.080229 6.530861 12.820566 5.633200 29 C 6.173675 5.529224 7.207713 13.914088 6.303701 30 C 5.914327 5.426688 6.690327 13.789432 6.206285 31 C 4.907492 4.872131 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372881 9.687480 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264265 5.060676 1.905897 8.162670 4.412979 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933556 3.350827 7.717498 8.209986 37 H 6.924965 9.126967 4.073590 5.635911 8.128602 38 H 8.113085 10.343742 5.835922 3.493380 9.155645 39 H 6.647534 8.716822 4.891954 3.494457 7.518469 40 H 5.144615 7.245263 2.525594 5.647240 6.244023 41 H 4.187489 4.578698 4.923092 10.697840 4.595472 42 H 7.121459 6.255961 8.280707 14.914977 7.129193 43 H 6.711340 6.091825 7.452587 14.704128 6.973313 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986856 2.989970 9.638036 6.684664 47 H 6.643143 7.932922 3.470416 10.546626 7.753332 48 H 6.086296 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396078 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388048 6.411982 6.528074 6.146230 6.768953 22 C 9.270433 7.492053 7.594608 7.344519 7.885112 23 C 9.277145 7.683348 7.628590 7.543234 7.934186 24 C 8.395112 6.839694 6.597518 6.598951 6.872904 25 C 7.416451 5.641254 5.342358 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131747 5.747480 5.876876 4.951728 5.671583 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105397 8.352785 8.556144 8.275192 8.863439 39 H 8.648270 7.296831 6.938610 7.074619 7.214777 40 H 6.871317 5.155308 4.626807 4.613649 4.791258 41 H 4.049917 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081147 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959120 7.076886 8.932426 7.177198 33 H 5.731346 7.622689 7.225766 11.308430 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139144 5.008473 9.884916 6.130421 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921765 6.711707 27 C 8.697506 9.604559 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412638 29 C 10.846384 11.853061 11.707767 10.517476 9.376831 30 C 10.332222 11.439080 11.456817 10.361080 9.131163 31 C 8.978943 10.109830 10.189426 9.146401 7.884622 32 H 7.953401 8.405624 8.137994 7.374219 6.863396 33 H 9.106147 10.073642 10.139033 9.241098 8.182293 34 H 5.102327 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404976 42 H 11.923428 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324733 11.274525 10.011886 44 H 7.094914 8.253657 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107166 4.917448 46 H 6.440460 7.428090 7.307350 6.150501 4.919906 47 H 6.779513 7.936380 8.091957 7.127338 5.814938 48 H 7.831840 8.934886 8.934866 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614248 6.433243 7.194579 7.204488 33 H 3.176298 3.711918 4.125837 4.112278 3.624219 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340565 9.143429 10.514075 11.166312 10.527654 38 H 10.055267 10.628573 12.014136 12.850201 12.390111 39 H 8.143796 8.172689 9.454044 10.591834 10.577457 40 H 5.892821 6.116294 7.454052 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993952 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764087 8.543514 5.214778 5.207965 37 H 9.150612 8.408801 9.278407 5.630681 6.818239 38 H 11.044607 9.160875 10.911475 7.021573 8.942623 39 H 9.440485 7.427980 9.520404 5.018693 8.083992 40 H 7.126381 6.498616 7.599712 2.751420 5.630538 41 H 3.369672 5.279330 4.275072 3.172779 4.523959 42 H 3.390752 7.975451 4.879345 6.933502 6.066877 43 H 2.136528 7.992428 4.119445 6.556798 4.579390 44 H 2.813770 5.156423 2.672528 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272342 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803413 10.084942 7.322884 5.424660 42 H 11.096203 12.249352 13.921519 11.566318 9.484675 43 H 9.735218 11.177711 13.144228 11.542894 9.235253 44 H 6.029996 7.106921 9.060897 8.305999 6.113333 45 H 4.832898 5.529019 7.345023 6.678309 4.606746 46 H 5.806809 6.876037 8.452961 6.377222 4.041443 47 H 5.372149 6.964944 8.865017 7.546037 5.158693 48 H 6.702960 8.111827 9.923884 8.087067 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127821 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524692483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000015 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2128 321. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000078 0.000000768 0.000000436 2 9 0.000000336 0.000001142 0.000000688 3 9 -0.000000509 0.000000267 -0.000000154 4 8 -0.000000135 -0.000000075 -0.000000117 5 7 0.000000695 -0.000000347 0.000000417 6 7 0.000000700 -0.000000507 0.000000105 7 7 0.000001331 -0.000000593 0.000000427 8 7 -0.000000106 0.000000089 -0.000000137 9 7 -0.000000403 -0.000002099 -0.000001194 10 6 0.000001036 -0.000000759 0.000000071 11 6 0.000000907 -0.000000192 0.000000502 12 6 0.000000600 0.000000257 0.000000344 13 6 -0.000000024 0.000000313 0.000000198 14 6 -0.000000201 0.000000661 0.000000195 15 6 -0.000000738 0.000000877 0.000000021 16 6 -0.000000248 0.000000482 0.000000177 17 6 -0.000000080 0.000000359 0.000000138 18 6 -0.000000162 0.000000001 -0.000000081 19 6 -0.000000382 -0.000001719 -0.000001022 20 6 -0.000000162 -0.000000464 -0.000000363 21 6 -0.000000035 -0.000000628 -0.000000248 22 6 -0.000000078 -0.000001048 -0.000000503 23 6 -0.000000224 -0.000001356 -0.000000743 24 6 -0.000000448 -0.000001163 -0.000000749 25 6 -0.000000411 -0.000000713 -0.000000597 26 6 -0.000000031 0.000000514 0.000000205 27 6 -0.000000249 0.000000294 0.000000015 28 6 -0.000000346 0.000000527 0.000000015 29 6 -0.000000139 0.000000864 0.000000334 30 6 0.000000047 0.000001091 0.000000581 31 6 0.000000070 0.000000943 0.000000439 32 1 0.000001080 -0.000001221 0.000000025 33 1 0.000000939 0.000000212 0.000000558 34 1 -0.000000178 -0.000000153 -0.000000168 35 1 -0.000000032 0.000000989 0.000000437 36 1 0.000000032 0.000000366 0.000000169 37 1 0.000000177 -0.000000433 -0.000000093 38 1 0.000000057 -0.000001159 -0.000000494 39 1 -0.000000636 -0.000001366 -0.000000992 40 1 -0.000000528 -0.000000623 -0.000000572 41 1 -0.000000381 -0.000000003 -0.000000186 42 1 -0.000000212 0.000001015 0.000000357 43 1 0.000000183 0.000001409 0.000000744 44 1 0.000000689 0.000000484 0.000000633 45 1 0.000000580 0.000000063 0.000000315 46 1 -0.000000850 0.000000544 -0.000000209 47 1 -0.000000850 0.000001082 0.000000030 48 1 -0.000000757 0.000001008 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000031 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 1.05D-11 DEPred=-1.05D-11 R=-9.92D-01 Trust test=-9.92D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.69991348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.011537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979811 6.699716 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392323 9.343747 -0.040617 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110681 11.215300 5.090259 6 7 0 2.126699 10.941879 5.936929 7 7 0 2.679306 12.653602 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766431 4.199193 11.971754 10 6 0 3.039813 11.829185 5.581828 11 6 0 1.457619 12.233498 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352618 8.344859 4.380030 15 6 0 -1.370230 7.119804 3.456186 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183674 7.277716 8.054573 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681235 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110665 6.362367 10.063644 22 6 0 0.819962 5.786409 10.912735 23 6 0 2.016243 5.273111 10.389650 24 6 0 2.265797 5.345155 9.011982 25 6 0 1.325332 5.920524 8.171773 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303899 9.708457 0.660224 29 6 0 0.340394 10.492296 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998008 11.886351 6.081052 33 1 0 0.798229 12.634424 3.524725 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733867 7.070138 8.961169 37 1 0 -1.020749 6.775657 10.485742 38 1 0 0.630747 5.739039 11.979690 39 1 0 3.190679 4.948099 8.607400 40 1 0 1.513776 5.969371 7.105202 41 1 0 1.961272 8.671027 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356839 44 1 0 -0.941923 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490834 6.496991 3.635824 47 1 0 -2.265879 6.520286 3.637772 48 1 0 -1.371855 7.427841 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447384 3.883069 5.609921 2.853082 0.000000 6 N 5.940217 5.185097 6.193193 3.086294 1.350519 7 N 7.633313 5.323911 5.678403 4.517541 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180066 10 C 7.220189 5.842971 6.181305 4.074875 2.083277 11 C 6.595774 4.016532 5.282753 3.829008 1.345632 12 C 4.088686 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928279 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188744 11.582808 12.240490 7.975549 9.180422 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734756 10.828188 6.070655 7.055296 22 C 6.073735 9.959970 11.623377 6.957537 7.966090 23 C 6.764584 10.225695 11.202767 6.762264 8.013313 24 C 6.297178 9.316242 9.897187 5.605873 7.153517 25 C 4.981851 7.996981 8.961042 4.468040 6.129963 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008385 6.917923 6.820402 4.797002 3.125481 33 H 6.775813 3.409993 5.106990 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257894 10.605625 6.040246 6.851778 37 H 4.423350 8.746779 11.359946 6.573355 7.305112 38 H 6.769946 10.822345 12.672208 7.978554 8.813854 39 H 7.122434 9.754826 9.733822 5.794083 7.481609 40 H 4.926479 7.376919 7.951163 3.621223 5.634026 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443072 44 H 4.150135 2.316543 6.160255 3.362021 2.072115 45 H 3.497723 3.846417 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471091 2.631256 5.190633 47 H 3.463407 4.388635 6.572771 3.946067 5.962721 48 H 4.611386 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447360 0.000000 9 N 9.196285 11.292778 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978773 0.000000 11 C 2.203508 1.322465 5.677494 11.358534 2.087323 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364852 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040681 8.045470 2.306748 7.760500 7.356300 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263149 10.416507 6.486574 1.163234 9.130077 20 C 5.645784 7.885270 2.462908 5.393073 6.872465 21 C 6.558011 8.809346 3.732674 4.832399 7.739398 22 C 7.283205 9.534991 4.877866 3.510335 8.358315 23 C 7.209290 9.425715 5.089825 2.592202 8.194202 24 C 6.387380 8.565327 4.252131 3.510752 7.376157 25 C 5.554343 7.757595 2.871243 4.833405 6.675292 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481053 5.080227 6.530860 12.820560 5.633211 29 C 6.173689 5.529228 7.207712 13.914083 6.303713 30 C 5.914339 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372866 9.687435 1.081956 33 H 3.232378 2.149390 6.170390 12.301043 3.147187 34 H 3.264261 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933563 3.350827 7.717501 8.209985 37 H 6.924994 9.127003 4.073595 5.635910 8.128633 38 H 8.113099 10.343760 5.835925 3.493380 9.155660 39 H 6.647471 8.716743 4.891951 3.494457 7.518389 40 H 5.144548 7.245189 2.525589 5.647239 6.243947 41 H 4.187501 4.578687 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711351 6.091836 7.452587 14.704124 6.973326 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223266 3.753215 46 H 5.648326 6.986846 2.989975 9.638045 6.684660 47 H 6.643143 7.932918 3.470419 10.546635 7.753330 48 H 6.086302 6.954974 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214757 4.789600 4.817590 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396055 8.971871 8.927514 8.919752 9.263271 20 C 7.401561 5.369088 5.282514 4.933461 5.478187 21 C 8.388063 6.411998 6.528083 6.146234 6.768952 22 C 9.270440 7.492065 7.594615 7.344522 7.885112 23 C 9.277126 7.683343 7.628588 7.543235 7.934191 24 C 8.395070 6.839674 6.597506 6.598949 6.872913 25 C 7.416411 5.641233 5.342345 5.236996 5.562471 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090298 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131758 5.747489 5.876878 4.951727 5.671579 37 H 8.626669 6.565149 6.820543 6.312864 7.046646 38 H 10.105418 8.352805 8.556156 8.275196 8.863438 39 H 8.648207 7.296799 6.938591 7.074615 7.214790 40 H 6.871254 5.155271 4.626783 4.613645 4.791274 41 H 4.049902 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011828 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162003 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224672 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959114 7.076873 8.932384 7.177175 33 H 5.731349 7.622702 7.225768 11.308411 8.093552 34 H 2.422300 4.171970 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379333 5.139158 5.008480 9.884912 6.130425 45 H 2.556996 3.927572 3.540475 8.132488 4.485903 46 H 2.766967 4.795892 4.187358 8.573601 5.083723 47 H 2.690368 4.482030 4.395354 9.436033 5.582105 48 H 3.436368 5.706802 5.403095 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076937 9.030515 7.921753 6.711695 27 C 8.697513 9.604564 9.358080 8.135706 7.051839 28 C 10.080755 10.987749 10.716411 9.471828 8.412625 29 C 10.846392 11.853067 11.707764 10.517464 9.376819 30 C 10.332230 11.439087 11.456815 10.361069 9.131152 31 C 8.978953 10.109837 10.189424 9.146391 7.884612 32 H 7.953404 8.405618 8.137957 7.374154 6.863337 33 H 9.106165 10.073652 10.139018 9.241060 8.182258 34 H 5.102335 5.998091 5.845656 4.729262 3.534884 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387496 6.404961 42 H 11.923435 12.918996 12.744598 11.533581 10.414947 43 H 11.065223 12.224278 12.324731 11.274515 10.011876 44 H 7.094933 8.253671 8.566948 7.790829 6.554465 45 H 5.426277 6.526777 6.825525 6.107148 4.917428 46 H 6.440459 7.428091 7.307358 6.150514 4.919919 47 H 6.779507 7.936377 8.091964 7.127353 5.814953 48 H 7.831840 8.934887 8.934872 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194596 7.204503 33 H 3.176285 3.711895 4.125814 4.112262 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312180 9.600519 10.033459 9.220988 37 H 8.340583 9.143444 10.514091 11.166329 10.527671 38 H 10.055279 10.628583 12.014147 12.850212 12.390123 39 H 8.143777 8.172668 9.454023 10.591814 10.577439 40 H 5.892799 6.116270 7.454029 8.466879 8.313133 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402029 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764081 8.543530 5.214779 5.207965 37 H 9.150630 8.408829 9.278447 5.630695 6.818246 38 H 11.044619 9.160885 10.911499 7.021582 8.942627 39 H 9.440468 7.427890 9.520346 5.018674 8.083987 40 H 7.126362 6.498534 7.599655 2.751391 5.630532 41 H 3.369672 5.279338 4.275046 3.172778 4.523959 42 H 3.390752 7.975470 4.879329 6.933501 6.066878 43 H 2.136528 7.992443 4.119446 6.556798 4.579393 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427923 6.272328 2.645041 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061887 7.887109 5.750241 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803427 10.084951 7.322862 5.424634 42 H 11.096205 12.249368 13.921529 11.566298 9.484656 43 H 9.735222 11.177730 13.144240 11.542877 9.235236 44 H 6.030010 7.106956 9.060920 8.305972 6.113303 45 H 4.832907 5.529054 7.345046 6.678280 4.606710 46 H 5.806805 6.876033 8.452960 6.377238 4.041463 47 H 5.372142 6.964930 8.865009 7.546059 5.158718 48 H 6.702956 8.111825 9.923884 8.087078 5.702592 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527958336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3148 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3135 1508. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000031 0.000000817 0.000000324 2 9 0.000000313 0.000001136 0.000000708 3 9 -0.000000529 0.000000283 -0.000000153 4 8 -0.000000195 -0.000000059 -0.000000117 5 7 0.000000814 -0.000000004 0.000000244 6 7 0.000000896 -0.000000732 0.000000205 7 7 0.000000921 -0.000000545 0.000000270 8 7 -0.000000248 0.000000063 -0.000000011 9 7 -0.000000384 -0.000002112 -0.000001172 10 6 0.000000999 -0.000000906 0.000000236 11 6 0.000001008 -0.000000100 0.000000391 12 6 0.000000478 0.000000128 0.000000395 13 6 0.000000077 0.000000334 0.000000145 14 6 -0.000000208 0.000000691 0.000000217 15 6 -0.000000682 0.000000821 -0.000000003 16 6 -0.000000105 0.000000520 0.000000126 17 6 0.000000044 0.000000329 0.000000145 18 6 -0.000000107 -0.000000036 -0.000000057 19 6 -0.000000353 -0.000001754 -0.000001004 20 6 -0.000000199 -0.000000456 -0.000000286 21 6 0.000000014 -0.000000610 -0.000000317 22 6 -0.000000045 -0.000001032 -0.000000526 23 6 -0.000000340 -0.000001287 -0.000000777 24 6 -0.000000480 -0.000001168 -0.000000807 25 6 -0.000000401 -0.000000770 -0.000000536 26 6 -0.000000046 0.000000532 0.000000225 27 6 -0.000000261 0.000000323 -0.000000004 28 6 -0.000000290 0.000000467 0.000000088 29 6 -0.000000177 0.000000894 0.000000311 30 6 0.000000056 0.000001107 0.000000509 31 6 0.000000130 0.000000910 0.000000514 32 1 0.000001127 -0.000001204 0.000000052 33 1 0.000001006 0.000000145 0.000000656 34 1 -0.000000190 -0.000000141 -0.000000172 35 1 -0.000000054 0.000000983 0.000000426 36 1 0.000000060 0.000000347 0.000000210 37 1 0.000000170 -0.000000392 -0.000000099 38 1 0.000000077 -0.000001148 -0.000000502 39 1 -0.000000651 -0.000001388 -0.000000979 40 1 -0.000000554 -0.000000630 -0.000000591 41 1 -0.000000382 0.000000011 -0.000000215 42 1 -0.000000211 0.000001014 0.000000353 43 1 0.000000175 0.000001408 0.000000749 44 1 0.000000689 0.000000491 0.000000574 45 1 0.000000575 0.000000068 0.000000366 46 1 -0.000000881 0.000000551 -0.000000221 47 1 -0.000000867 0.000001085 0.000000040 48 1 -0.000000759 0.000001018 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002112 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000028 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 1.77D-11 DEPred=-7.01D-12 R=-2.53D+00 Trust test=-2.53D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.38453037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14613 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 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0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.759592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979817 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428031 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936918 7 7 0 2.679284 12.653626 4.564463 8 7 0 -0.489480 7.380059 6.492418 9 7 0 3.766421 4.199173 11.971753 10 6 0 3.039805 11.829202 5.581819 11 6 0 1.457599 12.233514 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456187 16 6 0 -1.475514 7.895923 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681220 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362392 10.063648 22 6 0 0.819973 5.786430 10.912738 23 6 0 2.016239 5.273100 10.389650 24 6 0 2.265780 5.345118 9.011979 25 6 0 1.325318 5.920492 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886372 6.081036 33 1 0 0.798200 12.634441 3.524737 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070148 8.961172 37 1 0 -1.020723 6.775707 10.485747 38 1 0 0.630768 5.739081 11.979696 39 1 0 3.190651 4.948038 8.607393 40 1 0 1.513752 5.969319 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941928 11.087654 4.836917 45 1 0 -0.251065 10.115326 6.147008 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853086 0.000000 6 N 5.940216 5.185092 6.193179 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282764 3.829020 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055284 22 C 6.073735 9.959963 11.623373 6.957531 7.966084 23 C 6.764583 10.225697 11.202771 6.762266 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153550 25 C 4.981850 7.996989 8.961054 4.468053 6.129996 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820388 4.797005 3.125481 33 H 6.775796 3.409984 5.107014 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746762 11.359933 6.573340 7.305081 38 H 6.769947 10.822334 12.672199 7.978544 8.813837 39 H 7.122432 9.754841 9.733841 5.794103 7.481657 40 H 4.926476 7.376935 7.951183 3.621250 5.634077 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316543 6.160257 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196309 11.292811 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978806 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040684 8.045467 2.306748 7.760499 7.356301 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558004 8.809336 3.732672 4.832399 7.739392 22 C 7.283204 9.534989 4.877864 3.510335 8.358317 23 C 7.209310 9.425741 5.089825 2.592202 8.194229 24 C 6.387422 8.565376 4.252132 3.510752 7.376209 25 C 5.554383 7.757640 2.871245 4.833405 6.675340 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395693 4.503187 5.181388 11.507773 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173677 5.529225 7.207713 13.914087 6.303702 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209985 37 H 6.924968 9.126971 4.073591 5.635911 8.128605 38 H 8.113087 10.343744 5.835922 3.493380 9.155647 39 H 6.647529 8.716815 4.891954 3.494457 7.518462 40 H 5.144609 7.245257 2.525594 5.647240 6.244017 41 H 4.187490 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684663 47 H 6.643143 7.932921 3.470416 10.546626 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388050 6.411984 6.528075 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885111 23 C 9.277144 7.683348 7.628590 7.543234 7.934186 24 C 8.395109 6.839692 6.597517 6.598951 6.872904 25 C 7.416448 5.641252 5.342357 5.236998 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770057 4.655052 29 C 4.715409 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626636 6.565120 6.820527 6.312858 7.046650 38 H 10.105399 8.352787 8.556146 8.275192 8.863439 39 H 8.648265 7.296828 6.938608 7.074618 7.214778 40 H 6.871311 5.155305 4.626805 4.613649 4.791259 41 H 4.049915 3.829037 2.726348 3.862652 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788826 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779102 7.959119 7.076885 8.932423 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379327 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030518 7.921764 6.711706 27 C 8.697507 9.604559 9.358083 8.135718 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412636 29 C 10.846385 11.853061 11.707766 10.517475 9.376830 30 C 10.332223 11.439081 11.456817 10.361079 9.131162 31 C 8.978944 10.109831 10.189426 9.146400 7.884621 32 H 7.953402 8.405624 8.137991 7.374213 6.863391 33 H 9.106149 10.073643 10.139032 9.241095 8.182290 34 H 5.102328 5.998086 5.845658 4.729272 3.534897 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289115 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246783 9.039202 8.661639 7.387509 6.404974 42 H 11.923428 12.918991 12.744601 11.533592 10.414957 43 H 11.065215 12.224272 12.324732 11.274524 10.011885 44 H 7.094916 8.253658 8.566949 7.790844 6.554480 45 H 5.426260 6.526764 6.825527 6.107164 4.917446 46 H 6.440459 7.428089 7.307351 6.150501 4.919907 47 H 6.779512 7.936379 8.091957 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433245 7.194581 7.204489 33 H 3.176297 3.711916 4.125835 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514077 11.166314 10.527656 38 H 10.055269 10.628574 12.014137 12.850202 12.390112 39 H 8.143795 8.172687 9.454042 10.591832 10.577455 40 H 5.892819 6.116291 7.454050 8.466897 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543515 5.214778 5.207965 37 H 9.150614 8.408804 9.278411 5.630682 6.818240 38 H 11.044609 9.160876 10.911478 7.021574 8.942624 39 H 9.440484 7.427972 9.520399 5.018691 8.083991 40 H 7.126379 6.498609 7.599707 2.751417 5.630537 41 H 3.369672 5.279331 4.275070 3.172779 4.523959 42 H 3.390752 7.975453 4.879343 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645037 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511968 48 H 3.061890 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322882 5.424658 42 H 11.096203 12.249353 13.921520 11.566316 9.484673 43 H 9.735218 11.177713 13.144229 11.542892 9.235252 44 H 6.029997 7.106925 9.060900 8.305997 6.113330 45 H 4.832899 5.529022 7.345026 6.678306 4.606743 46 H 5.806809 6.876036 8.452960 6.377222 4.041444 47 H 5.372149 6.964942 8.865016 7.546039 5.158695 48 H 6.702960 8.111826 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494477 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127821 4.538185 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525023306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3631 147. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2849 2422. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000055 0.000000777 0.000000403 2 9 0.000000334 0.000001143 0.000000690 3 9 -0.000000513 0.000000269 -0.000000155 4 8 -0.000000154 -0.000000069 -0.000000122 5 7 0.000000745 -0.000000252 0.000000367 6 7 0.000000724 -0.000000528 0.000000120 7 7 0.000001226 -0.000000544 0.000000324 8 7 -0.000000144 0.000000088 -0.000000106 9 7 -0.000000356 -0.000002128 -0.000001150 10 6 0.000001022 -0.000000852 0.000000163 11 6 0.000000919 -0.000000200 0.000000503 12 6 0.000000576 0.000000228 0.000000354 13 6 -0.000000003 0.000000329 0.000000187 14 6 -0.000000199 0.000000672 0.000000195 15 6 -0.000000724 0.000000862 0.000000019 16 6 -0.000000225 0.000000480 0.000000166 17 6 -0.000000050 0.000000348 0.000000141 18 6 -0.000000145 -0.000000001 -0.000000089 19 6 -0.000000576 -0.000001603 -0.000001198 20 6 -0.000000179 -0.000000455 -0.000000364 21 6 -0.000000006 -0.000000647 -0.000000209 22 6 0.000000044 -0.000001101 -0.000000550 23 6 -0.000000187 -0.000001375 -0.000000699 24 6 -0.000000471 -0.000001169 -0.000000626 25 6 -0.000000361 -0.000000746 -0.000000571 26 6 -0.000000030 0.000000513 0.000000214 27 6 -0.000000258 0.000000299 0.000000019 28 6 -0.000000332 0.000000511 0.000000031 29 6 -0.000000146 0.000000872 0.000000326 30 6 0.000000045 0.000001097 0.000000569 31 6 0.000000081 0.000000932 0.000000457 32 1 0.000001105 -0.000001208 0.000000032 33 1 0.000000969 0.000000192 0.000000586 34 1 -0.000000171 -0.000000154 -0.000000167 35 1 -0.000000038 0.000000988 0.000000436 36 1 0.000000031 0.000000360 0.000000185 37 1 0.000000155 -0.000000429 -0.000000097 38 1 0.000000043 -0.000001159 -0.000000525 39 1 -0.000000658 -0.000001343 -0.000000995 40 1 -0.000000533 -0.000000609 -0.000000587 41 1 -0.000000382 -0.000000001 -0.000000193 42 1 -0.000000212 0.000001015 0.000000355 43 1 0.000000182 0.000001410 0.000000745 44 1 0.000000688 0.000000487 0.000000624 45 1 0.000000579 0.000000065 0.000000319 46 1 -0.000000859 0.000000548 -0.000000211 47 1 -0.000000855 0.000001082 0.000000032 48 1 -0.000000758 0.000001012 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002128 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000037 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -3.87D-11 DEPred=-5.76D-12 R= 6.71D+00 Trust test= 6.71D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.78481203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-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 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09002 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11672 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55339 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58366 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00001 -0.00001 1.55609 D18 -0.59003 -0.00000 0.00000 -0.00002 -0.00002 -0.59005 D19 -2.62841 -0.00000 0.00000 -0.00002 -0.00002 -2.62843 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D28 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00000 -0.00000 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00000 -0.00000 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00000 -0.00000 -1.13757 D37 0.97682 0.00000 0.00000 -0.00000 -0.00000 0.97682 D38 3.09100 0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07121 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 -0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D47 -1.08139 -0.00000 0.00000 -0.00000 -0.00000 -1.08139 D48 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 0.00000 0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00000 0.00000 -2.10950 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00853 0.00000 0.00000 -0.00000 -0.00000 1.00853 D55 3.10335 0.00000 0.00000 -0.00000 -0.00000 3.10335 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13114 -0.00000 0.00000 -0.00000 -0.00000 -1.13114 D58 0.96368 -0.00000 0.00000 -0.00000 -0.00000 0.96368 D59 3.05349 -0.00000 0.00000 -0.00000 -0.00000 3.05349 D60 3.08752 0.00000 0.00000 -0.00000 -0.00000 3.08752 D61 -1.10084 0.00000 0.00000 -0.00000 -0.00000 -1.10084 D62 0.98896 0.00000 0.00000 -0.00000 -0.00000 0.98896 D63 2.36278 0.00000 0.00000 0.00001 0.00001 2.36279 D64 -0.80735 0.00000 0.00000 0.00001 0.00001 -0.80735 D65 -1.76915 0.00000 0.00000 0.00001 0.00001 -1.76914 D66 1.34391 0.00000 0.00000 0.00001 0.00001 1.34391 D67 0.30246 0.00000 0.00000 0.00001 0.00001 0.30247 D68 -2.86767 0.00000 0.00000 0.00001 0.00001 -2.86766 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D71 3.10396 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D73 2.86932 0.00000 0.00000 0.00003 0.00003 2.86935 D74 -0.27332 0.00000 0.00000 0.00003 0.00003 -0.27329 D75 -0.28798 0.00000 0.00000 0.00003 0.00003 -0.28795 D76 2.85257 0.00000 0.00000 0.00003 0.00003 2.85260 D77 3.13068 0.00000 0.00000 0.00000 0.00000 3.13068 D78 -0.02943 0.00000 0.00000 0.00000 0.00000 -0.02942 D79 -0.00988 -0.00000 0.00000 0.00000 0.00000 -0.00988 D80 3.11320 0.00000 0.00000 0.00000 0.00000 3.11320 D81 -3.13382 -0.00000 0.00000 -0.00000 -0.00000 -3.13382 D82 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D83 0.00675 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D84 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.189904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979810 6.699717 2 9 0 -1.992311 10.817551 2.789944 3 9 0 2.392319 9.343742 -0.040619 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110684 11.215300 5.090258 6 7 0 2.126701 10.941880 5.936930 7 7 0 2.679312 12.653597 4.564459 8 7 0 -0.489483 7.380066 6.492420 9 7 0 3.766432 4.199195 11.971755 10 6 0 3.039817 11.829182 5.581827 11 6 0 1.457625 12.233494 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370232 7.119806 3.456188 16 6 0 -1.475518 7.895927 5.810565 17 6 0 -2.183675 7.277715 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981151 4.681238 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110672 6.362354 10.063643 22 6 0 0.819956 5.786396 10.912733 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265804 5.345170 9.011985 25 6 0 1.325338 5.920538 8.171776 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284080 1.975296 28 6 0 1.303897 9.708455 0.660223 29 6 0 0.340392 10.492295 0.044439 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998011 11.886348 6.081051 33 1 0 0.798236 12.634419 3.524718 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980027 4.144366 36 1 0 -2.733869 7.070135 8.961169 37 1 0 -1.020761 6.775631 10.485740 38 1 0 0.630735 5.739015 11.979687 39 1 0 3.190692 4.948126 8.607404 40 1 0 1.513788 5.969396 7.105206 41 1 0 1.961269 8.671025 2.422525 42 1 0 0.463671 10.805037 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941921 11.087662 4.836915 45 1 0 -0.251066 10.115331 6.147007 46 1 0 -0.490837 6.496993 3.635825 47 1 0 -2.265882 6.520289 3.637774 48 1 0 -1.371859 7.427843 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447387 3.883070 5.609921 2.853082 0.000000 6 N 5.940220 5.185097 6.193197 3.086296 1.350519 7 N 7.633317 5.323911 5.678401 4.517538 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010128 10.180064 10 C 7.220192 5.842971 6.181307 4.074874 2.083277 11 C 6.595778 4.016532 5.282751 3.829005 1.345632 12 C 4.088690 3.015227 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932420 4.269136 17 C 1.714591 6.346919 9.525772 4.976484 5.928283 18 C 2.543190 6.359246 8.774848 4.071426 5.348609 19 C 8.188744 11.582808 12.240490 7.975549 9.180421 20 C 3.982807 7.642870 9.471024 4.747996 6.061508 21 C 4.699171 8.734761 10.828192 6.070660 7.055307 22 C 6.073734 9.959974 11.623380 6.957541 7.966099 23 C 6.764584 10.225696 11.202767 6.762264 8.013313 24 C 6.297178 9.316238 9.897183 5.605868 7.153507 25 C 4.981852 7.996977 8.961038 4.468034 6.129953 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611861 1.354363 4.068912 3.688246 3.681708 32 H 8.008388 6.917924 6.820406 4.797002 3.125481 33 H 6.775818 3.409993 5.106984 4.323289 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040247 6.851782 37 H 4.423350 8.746788 11.359953 6.573364 7.305131 38 H 6.769945 10.822351 12.672214 7.978560 8.813868 39 H 7.122435 9.754820 9.733815 5.794075 7.481592 40 H 4.926480 7.376912 7.951154 3.621211 5.634005 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124658 43 H 7.374782 2.555546 4.510125 5.769686 5.443073 44 H 4.150139 2.316543 6.160255 3.362021 2.072115 45 H 3.497727 3.846417 6.772706 2.720715 2.044752 46 H 4.208342 4.651576 5.471089 2.631256 5.190632 47 H 3.463403 4.388636 6.572770 3.946067 5.962721 48 H 4.611384 3.467147 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447358 0.000000 9 N 9.196283 11.292775 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978770 0.000000 11 C 2.203509 1.322465 5.677493 11.358532 2.087324 12 C 2.435165 3.603378 3.376508 10.048969 3.474087 13 C 3.297625 4.423121 2.970253 10.011171 4.295849 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040683 8.045474 2.306748 7.760500 7.356303 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263148 10.416504 6.486573 1.163234 9.130075 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558022 8.809358 3.732676 4.832399 7.739410 22 C 7.283215 9.535001 4.877866 3.510335 8.358326 23 C 7.209289 9.425714 5.089825 2.592202 8.194200 24 C 6.387368 8.565313 4.252130 3.510752 7.376143 25 C 5.554330 7.757581 2.871242 4.833405 6.675278 26 C 4.022044 4.382242 4.426712 11.344535 4.658224 27 C 4.395707 4.503180 5.181386 11.507768 4.786478 28 C 5.481056 5.080225 6.530860 12.820560 5.633213 29 C 6.173692 5.529227 7.207712 13.914083 6.303715 30 C 5.914340 5.426695 6.690327 13.789427 6.206298 31 C 4.907503 4.872137 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687432 1.081956 33 H 3.232378 2.149389 6.170389 12.301041 3.147187 34 H 3.264261 5.060658 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947666 6.144324 36 H 6.910974 8.933568 3.350827 7.717501 8.209989 37 H 6.925014 9.127026 4.073598 5.635910 8.128655 38 H 8.113115 10.343777 5.835926 3.493380 9.155677 39 H 6.647450 8.716720 4.891949 3.494457 7.518365 40 H 5.144524 7.245163 2.525587 5.647239 6.243920 41 H 4.187504 4.578684 4.923089 10.697834 4.595477 42 H 7.121476 6.255965 8.280706 14.914972 7.129208 43 H 6.711352 6.091836 7.452588 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526081 4.187406 2.767279 9.223266 3.753214 46 H 5.648327 6.986843 2.989976 9.638046 6.684660 47 H 6.643144 7.932916 3.470420 10.546635 7.753330 48 H 6.086303 6.954973 4.179109 11.326753 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522538 1.504352 2.481238 17 C 7.214761 4.789603 4.817591 3.915574 4.672448 18 C 6.681893 4.387864 4.269908 3.670713 4.346585 19 C 10.396053 8.971871 8.927514 8.919752 9.263272 20 C 7.401562 5.369090 5.282514 4.933462 5.478187 21 C 8.388074 6.412007 6.528088 6.146235 6.768950 22 C 9.270450 7.492072 7.594619 7.344523 7.885111 23 C 9.277125 7.683344 7.628588 7.543235 7.934192 24 C 8.395058 6.839667 6.597502 6.598949 6.872916 25 C 7.416399 5.641226 5.342341 5.236995 5.562474 26 C 3.319586 2.518513 1.525002 2.538038 2.997854 27 C 3.753812 3.588187 2.534659 3.622758 3.664213 28 C 4.417594 4.729976 3.809727 4.770056 4.655050 29 C 4.715405 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081053 2.858480 3.602578 4.874222 5.926036 34 H 4.417098 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131763 5.747493 5.876880 4.951727 5.671577 37 H 8.626690 6.565164 6.820552 6.312867 7.046643 38 H 10.105433 8.352816 8.556162 8.275198 8.863436 39 H 8.648187 7.296787 6.938583 7.074614 7.214794 40 H 6.871231 5.155256 4.626773 4.613643 4.791279 41 H 4.049899 3.829037 2.726348 3.862650 3.817544 42 H 5.548066 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081147 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092718 4.227578 2.788825 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171189 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865285 6.247863 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518399 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616156 11.491182 7.769879 32 H 6.779096 7.959116 7.076873 8.932381 7.177175 33 H 5.731349 7.622706 7.225770 11.308409 8.093553 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741355 2.729880 4.583012 2.163436 38 H 6.866341 5.069025 4.648033 2.675585 3.408045 39 H 6.187515 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035372 2.687914 4.592330 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379334 5.139161 5.008482 9.884912 6.130427 45 H 2.556997 3.927576 3.540478 8.132488 4.485904 46 H 2.766967 4.795890 4.187358 8.573602 5.083723 47 H 2.690367 4.482027 4.395353 9.436033 5.582104 48 H 3.436368 5.706801 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036098 9.076941 9.030515 7.921749 6.711691 27 C 8.697518 9.604568 9.358080 8.135702 7.051835 28 C 10.080759 10.987753 10.716411 9.471824 8.412621 29 C 10.846396 11.853070 11.707764 10.517461 9.376815 30 C 10.332235 11.439091 11.456815 10.361065 9.131149 31 C 8.978957 10.109841 10.189425 9.146387 7.884608 32 H 7.953416 8.405629 8.137955 7.374139 6.863322 33 H 9.106176 10.073661 10.139017 9.241049 8.182247 34 H 5.102339 5.998095 5.845656 4.729258 3.534879 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932160 4.252794 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246793 9.039210 8.661635 7.387492 6.404956 42 H 11.923440 12.919000 12.744598 11.533578 10.414943 43 H 11.065228 12.224282 12.324731 11.274511 10.011873 44 H 7.094942 8.253678 8.566948 7.790823 6.554459 45 H 5.426287 6.526784 6.825526 6.107141 4.917420 46 H 6.440458 7.428090 7.307359 6.150517 4.919923 47 H 6.779503 7.936374 8.091964 7.127357 5.814958 48 H 7.831839 8.934887 8.934873 7.822104 6.539893 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194599 7.204505 33 H 3.176281 3.711889 4.125808 4.112257 3.624209 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340591 9.143452 10.514098 11.166337 10.527680 38 H 10.055285 10.628589 12.014153 12.850218 12.390129 39 H 8.143770 8.172661 9.454016 10.591807 10.577432 40 H 5.892790 6.116260 7.454021 8.466871 8.313125 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653333 4.731677 5.436122 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926181 4.231804 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044008 4.993935 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861271 8.764085 8.543536 5.214780 5.207965 37 H 9.150639 8.408851 9.278467 5.630703 6.818249 38 H 11.044626 9.160904 10.911514 7.021588 8.942629 39 H 9.440461 7.427863 9.520327 5.018667 8.083985 40 H 7.126353 6.498506 7.599634 2.751379 5.630530 41 H 3.369672 5.279341 4.275040 3.172778 4.523958 42 H 3.390752 7.975473 4.879324 6.933501 6.066878 43 H 2.136528 7.992445 4.119444 6.556798 4.579393 44 H 2.813769 5.156423 2.672538 3.645167 2.555729 45 H 4.109713 4.603858 3.784605 2.558796 3.023236 46 H 4.246722 7.427923 6.272324 2.645041 3.063049 47 H 4.425812 8.602357 6.839897 3.872953 2.511968 48 H 3.061887 7.887110 5.750238 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312096 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303054 4.960267 4.307108 0.000000 40 H 4.764327 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803434 10.084957 7.322854 5.424624 42 H 11.096205 12.249376 13.921536 11.566291 9.484648 43 H 9.735223 11.177738 13.144246 11.542870 9.235229 44 H 6.030014 7.106972 9.060931 8.305961 6.113289 45 H 4.832911 5.529071 7.345058 6.678268 4.606695 46 H 5.806804 6.876030 8.452957 6.377244 4.041471 47 H 5.372138 6.964923 8.865004 7.546066 5.158728 48 H 6.702954 8.111823 9.923882 8.087082 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771736 0.000000 46 H 3.494472 6.390173 6.053967 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528124020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3170 1679. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2640 498. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000034 0.000000812 0.000000330 2 9 0.000000296 0.000001142 0.000000715 3 9 -0.000000537 0.000000288 -0.000000150 4 8 -0.000000174 -0.000000062 -0.000000129 5 7 0.000000696 -0.000000113 0.000000272 6 7 0.000000934 -0.000000704 0.000000174 7 7 0.000001018 -0.000000592 0.000000389 8 7 -0.000000281 0.000000091 -0.000000081 9 7 -0.000000432 -0.000002079 -0.000001216 10 6 0.000001005 -0.000000812 0.000000155 11 6 0.000001083 -0.000000077 0.000000420 12 6 0.000000458 0.000000117 0.000000407 13 6 0.000000057 0.000000346 0.000000133 14 6 -0.000000216 0.000000720 0.000000237 15 6 -0.000000670 0.000000811 0.000000001 16 6 -0.000000025 0.000000484 0.000000133 17 6 -0.000000002 0.000000323 0.000000170 18 6 -0.000000131 -0.000000024 -0.000000057 19 6 -0.000000191 -0.000001860 -0.000000857 20 6 -0.000000183 -0.000000475 -0.000000237 21 6 -0.000000025 -0.000000587 -0.000000346 22 6 -0.000000122 -0.000000997 -0.000000506 23 6 -0.000000365 -0.000001274 -0.000000786 24 6 -0.000000470 -0.000001163 -0.000000909 25 6 -0.000000420 -0.000000758 -0.000000572 26 6 -0.000000062 0.000000540 0.000000235 27 6 -0.000000256 0.000000328 -0.000000017 28 6 -0.000000282 0.000000459 0.000000095 29 6 -0.000000186 0.000000900 0.000000316 30 6 0.000000069 0.000001105 0.000000486 31 6 0.000000150 0.000000901 0.000000522 32 1 0.000001085 -0.000001209 0.000000031 33 1 0.000000958 0.000000158 0.000000612 34 1 -0.000000192 -0.000000151 -0.000000157 35 1 -0.000000057 0.000000977 0.000000422 36 1 0.000000082 0.000000352 0.000000201 37 1 0.000000187 -0.000000387 -0.000000104 38 1 0.000000085 -0.000001147 -0.000000474 39 1 -0.000000631 -0.000001405 -0.000000980 40 1 -0.000000563 -0.000000632 -0.000000586 41 1 -0.000000373 0.000000009 -0.000000217 42 1 -0.000000210 0.000001012 0.000000356 43 1 0.000000173 0.000001407 0.000000752 44 1 0.000000689 0.000000499 0.000000556 45 1 0.000000579 0.000000065 0.000000371 46 1 -0.000000885 0.000000549 -0.000000223 47 1 -0.000000871 0.000001087 0.000000042 48 1 -0.000000759 0.000001022 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000035 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= -2.73D-12 DEPred=-1.19D-11 R= 2.29D-01 Trust test= 2.29D-01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.63747650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 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0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.153814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979816 6.699717 2 9 0 -1.992311 10.817544 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936918 7 7 0 2.679285 12.653626 4.564464 8 7 0 -0.489480 7.380059 6.492418 9 7 0 3.766422 4.199174 11.971753 10 6 0 3.039805 11.829202 5.581819 11 6 0 1.457600 12.233514 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681221 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362392 10.063648 22 6 0 0.819973 5.786430 10.912738 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265781 5.345119 9.011979 25 6 0 1.325318 5.920493 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891001 10.436038 2.100111 32 1 0 3.998003 11.886372 6.081037 33 1 0 0.798201 12.634441 3.524737 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980018 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020724 6.775706 10.485747 38 1 0 0.630767 5.739080 11.979696 39 1 0 3.190652 4.948040 8.607394 40 1 0 1.513753 5.969321 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087654 4.836917 45 1 0 -0.251065 10.115326 6.147008 46 1 0 -0.490824 6.496988 3.635827 47 1 0 -2.265869 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883064 5.609919 2.853086 0.000000 6 N 5.940217 5.185092 6.193179 3.086292 1.350519 7 N 7.633304 5.323902 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759833 4.385849 9 N 9.349135 12.699270 13.139703 9.010132 10.180082 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282764 3.829020 1.345632 12 C 4.088678 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240494 7.975552 9.180437 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055284 22 C 6.073735 9.959963 11.623373 6.957531 7.966084 23 C 6.764583 10.225696 11.202770 6.762266 8.013326 24 C 6.297176 9.316250 9.897198 5.605884 7.153549 25 C 4.981850 7.996989 8.961053 4.468053 6.129994 26 C 5.268144 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932237 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917916 6.820388 4.797005 3.125481 33 H 6.775797 3.409985 5.107014 4.323308 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851773 37 H 4.423352 8.746762 11.359933 6.573340 7.305082 38 H 6.769947 10.822334 12.672199 7.978544 8.813837 39 H 7.122432 9.754841 9.733841 5.794102 7.481655 40 H 4.926476 7.376935 7.951182 3.621250 5.634076 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150121 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196308 11.292810 7.632421 0.000000 10 C 1.321811 1.358183 5.751514 9.978805 0.000000 11 C 2.203509 1.322465 5.677502 11.358557 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263171 10.416535 6.486573 1.163234 9.130107 20 C 5.645797 7.885282 2.462908 5.393072 6.872481 21 C 6.558004 8.809336 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877864 3.510335 8.358316 23 C 7.209309 9.425739 5.089825 2.592202 8.194228 24 C 6.387420 8.565375 4.252132 3.510752 7.376207 25 C 5.554382 7.757639 2.871245 4.833405 6.675339 26 C 4.022034 4.382244 4.426713 11.344538 4.658218 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633202 29 C 6.173677 5.529225 7.207713 13.914087 6.303702 30 C 5.914329 5.426689 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687475 1.081956 33 H 3.232378 2.149389 6.170395 12.301062 3.147187 34 H 3.264265 5.060674 1.905897 8.162670 4.412978 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209985 37 H 6.924968 9.126971 4.073591 5.635911 8.128605 38 H 8.113086 10.343744 5.835922 3.493380 9.155647 39 H 6.647527 8.716813 4.891954 3.494457 7.518460 40 H 5.144607 7.245255 2.525593 5.647240 6.244015 41 H 4.187490 4.578697 4.923092 10.697839 4.595473 42 H 7.121461 6.255962 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986855 2.989971 9.638037 6.684664 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396075 8.971876 8.927517 8.919751 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388050 6.411984 6.528075 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344520 7.885112 23 C 9.277143 7.683347 7.628590 7.543234 7.934186 24 C 8.395107 6.839691 6.597516 6.598951 6.872905 25 C 7.416446 5.641252 5.342357 5.236998 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614696 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131749 5.747481 5.876876 4.951728 5.671583 37 H 8.626636 6.565120 6.820527 6.312858 7.046650 38 H 10.105399 8.352787 8.556146 8.275192 8.863439 39 H 8.648263 7.296827 6.938608 7.074618 7.214778 40 H 6.871310 5.155304 4.626804 4.613649 4.791260 41 H 4.049915 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944613 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992589 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616154 11.491184 7.769878 32 H 6.779102 7.959119 7.076885 8.932421 7.177195 33 H 5.731346 7.622690 7.225766 11.308428 8.093556 34 H 2.422300 4.171969 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379327 5.139146 5.008474 9.884915 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482035 4.395355 9.436026 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030517 7.921763 6.711706 27 C 8.697507 9.604559 9.358083 8.135717 7.051851 28 C 10.080749 10.987744 10.716414 9.471839 8.412636 29 C 10.846385 11.853061 11.707766 10.517475 9.376829 30 C 10.332223 11.439081 11.456816 10.361078 9.131162 31 C 8.978945 10.109831 10.189426 9.146400 7.884621 32 H 7.953401 8.405623 8.137990 7.374212 6.863389 33 H 9.106149 10.073643 10.139031 9.241094 8.182289 34 H 5.102328 5.998086 5.845658 4.729272 3.534896 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289115 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246783 9.039203 8.661639 7.387508 6.404974 42 H 11.923428 12.918991 12.744601 11.533591 10.414956 43 H 11.065215 12.224272 12.324732 11.274523 10.011885 44 H 7.094916 8.253658 8.566949 7.790843 6.554479 45 H 5.426260 6.526764 6.825527 6.107164 4.917446 46 H 6.440460 7.428090 7.307351 6.150502 4.919908 47 H 6.779513 7.936379 8.091958 7.127340 5.814940 48 H 7.831840 8.934886 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626023 5.614249 6.433245 7.194581 7.204490 33 H 3.176297 3.711915 4.125835 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514077 11.166314 10.527656 38 H 10.055269 10.628574 12.014138 12.850202 12.390112 39 H 8.143794 8.172687 9.454041 10.591831 10.577455 40 H 5.892819 6.116291 7.454049 8.466897 8.313150 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044017 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861267 8.764086 8.543515 5.214778 5.207965 37 H 9.150614 8.408804 9.278411 5.630682 6.818240 38 H 11.044609 9.160876 10.911478 7.021574 8.942624 39 H 9.440483 7.427970 9.520397 5.018691 8.083991 40 H 7.126379 6.498607 7.599705 2.751417 5.630537 41 H 3.369672 5.279331 4.275069 3.172779 4.523959 42 H 3.390752 7.975454 4.879343 6.933502 6.066877 43 H 2.136528 7.992430 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645037 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511967 48 H 3.061889 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207378 8.803414 10.084942 7.322881 5.424657 42 H 11.096203 12.249354 13.921520 11.566315 9.484673 43 H 9.735219 11.177714 13.144229 11.542892 9.235251 44 H 6.029998 7.106925 9.060900 8.305996 6.113329 45 H 4.832899 5.529023 7.345026 6.678305 4.606742 46 H 5.806809 6.876037 8.452960 6.377223 4.041445 47 H 5.372149 6.964942 8.865016 7.546040 5.158695 48 H 6.702960 8.111826 9.923884 8.087068 5.702581 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494477 6.390178 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525025280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000018 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3135 1508. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000029 0.000000796 0.000000417 2 9 0.000000347 0.000001138 0.000000683 3 9 -0.000000498 0.000000262 -0.000000164 4 8 -0.000000168 -0.000000070 -0.000000105 5 7 0.000000945 -0.000000288 0.000000487 6 7 0.000000523 -0.000000456 -0.000000046 7 7 0.000001364 -0.000000426 0.000000274 8 7 -0.000000186 0.000000079 -0.000000025 9 7 -0.000000420 -0.000002089 -0.000001209 10 6 0.000001023 -0.000000965 0.000000267 11 6 0.000000647 -0.000000360 0.000000521 12 6 0.000000672 0.000000341 0.000000359 13 6 -0.000000009 0.000000332 0.000000189 14 6 -0.000000201 0.000000666 0.000000155 15 6 -0.000000735 0.000000869 0.000000012 16 6 -0.000000119 0.000000439 0.000000238 17 6 -0.000000011 0.000000337 0.000000154 18 6 -0.000000082 0.000000021 -0.000000221 19 6 -0.000000281 -0.000001781 -0.000000930 20 6 -0.000000188 -0.000000456 -0.000000372 21 6 -0.000000021 -0.000000632 -0.000000280 22 6 -0.000000126 -0.000001031 -0.000000485 23 6 -0.000000286 -0.000001315 -0.000000805 24 6 -0.000000453 -0.000001145 -0.000000811 25 6 -0.000000435 -0.000000705 -0.000000577 26 6 -0.000000035 0.000000509 0.000000201 27 6 -0.000000279 0.000000300 0.000000044 28 6 -0.000000337 0.000000517 0.000000030 29 6 -0.000000148 0.000000875 0.000000320 30 6 0.000000032 0.000001096 0.000000595 31 6 0.000000095 0.000000916 0.000000457 32 1 0.000001149 -0.000001193 0.000000043 33 1 0.000000983 0.000000219 0.000000569 34 1 -0.000000175 -0.000000147 -0.000000184 35 1 -0.000000042 0.000000993 0.000000435 36 1 0.000000016 0.000000361 0.000000182 37 1 0.000000169 -0.000000446 -0.000000087 38 1 0.000000059 -0.000001177 -0.000000488 39 1 -0.000000622 -0.000001361 -0.000000981 40 1 -0.000000521 -0.000000616 -0.000000554 41 1 -0.000000385 -0.000000001 -0.000000195 42 1 -0.000000211 0.000001016 0.000000350 43 1 0.000000183 0.000001410 0.000000742 44 1 0.000000689 0.000000463 0.000000638 45 1 0.000000574 0.000000067 0.000000284 46 1 -0.000000854 0.000000547 -0.000000208 47 1 -0.000000856 0.000001079 0.000000032 48 1 -0.000000758 0.000001008 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000047 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= 4.18D-11 DEPred=-1.15D-11 R=-3.63D+00 Trust test=-3.63D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.18361707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.746579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965502 7.979807 6.699716 2 9 0 -1.992311 10.817553 2.789944 3 9 0 2.392316 9.343740 -0.040621 4 8 0 1.083735 8.428029 4.481592 5 7 0 1.110687 11.215298 5.090259 6 7 0 2.126700 10.941876 5.936933 7 7 0 2.679320 12.653589 4.564460 8 7 0 -0.489483 7.380067 6.492420 9 7 0 3.766435 4.199202 11.971756 10 6 0 3.039820 11.829175 5.581831 11 6 0 1.457632 12.233489 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053060 9.196332 4.183065 14 6 0 -1.352620 8.344863 4.380032 15 6 0 -1.370235 7.119808 3.456188 16 6 0 -1.475519 7.895928 5.810566 17 6 0 -2.183676 7.277712 8.054572 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981153 4.681243 11.261767 20 6 0 0.123519 6.433294 8.681887 21 6 0 -0.110676 6.362346 10.063642 22 6 0 0.819952 5.786390 10.912732 23 6 0 2.016245 5.273116 10.389651 24 6 0 2.265810 5.345183 9.011987 25 6 0 1.325343 5.920549 8.171777 26 6 0 0.072411 9.645730 2.731194 27 6 0 1.188933 9.284079 1.975295 28 6 0 1.303894 9.708453 0.660222 29 6 0 0.340390 10.492294 0.044438 30 6 0 -0.778142 10.860163 0.785751 31 6 0 -0.891004 10.436042 2.100111 32 1 0 3.998013 11.886339 6.081057 33 1 0 0.798246 12.634414 3.524716 34 1 0 0.897257 7.979437 5.330463 35 1 0 -2.210779 8.980030 4.144367 36 1 0 -2.733870 7.070131 8.961167 37 1 0 -1.020770 6.775615 10.485737 38 1 0 0.630728 5.739001 11.979685 39 1 0 3.190701 4.948146 8.607407 40 1 0 1.513796 5.969413 7.105209 41 1 0 1.961267 8.671023 2.422523 42 1 0 0.463669 10.805036 -0.986295 43 1 0 -1.564410 11.471550 0.356839 44 1 0 -0.941918 11.087665 4.836913 45 1 0 -0.251067 10.115332 6.147006 46 1 0 -0.490840 6.496994 3.635824 47 1 0 -2.265885 6.520291 3.637775 48 1 0 -1.371863 7.427845 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928105 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447390 3.883072 5.609923 2.853080 0.000000 6 N 5.940220 5.185099 6.193201 3.086295 1.350518 7 N 7.633320 5.323915 5.678401 4.517534 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385840 9 N 9.349136 12.699267 13.139698 9.010128 10.180059 10 C 7.220193 5.842974 6.181311 4.074872 2.083277 11 C 6.595782 4.016536 5.282749 3.829001 1.345632 12 C 4.088693 3.015227 5.833949 2.422634 1.446395 13 C 4.036803 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715502 3.808435 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346921 9.525772 4.976484 5.928284 18 C 2.543190 6.359247 8.774848 4.071426 5.348608 19 C 8.188745 11.582808 12.240490 7.975549 9.180416 20 C 3.982807 7.642870 9.471023 4.747996 6.061506 21 C 4.699170 8.734763 10.828195 6.070663 7.055310 22 C 6.073734 9.959976 11.623382 6.957543 7.966101 23 C 6.764584 10.225696 11.202767 6.762264 8.013308 24 C 6.297179 9.316236 9.897180 5.605865 7.153496 25 C 4.981853 7.996974 8.961035 4.468030 6.129942 26 C 5.268148 2.374805 3.627136 2.359971 3.017738 27 C 6.424999 3.624294 2.348533 2.650549 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844376 3.617332 2.353043 4.949958 5.155230 30 C 6.932242 2.343675 3.610296 4.800115 4.714084 31 C 5.611862 1.354363 4.068912 3.688246 3.681710 32 H 8.008388 6.917927 6.820412 4.797000 3.125481 33 H 6.775824 3.409998 5.106978 4.323285 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251776 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040248 6.851784 37 H 4.423349 8.746793 11.359958 6.573369 7.305140 38 H 6.769944 10.822354 12.672217 7.978564 8.813874 39 H 7.122435 9.754815 9.733809 5.794069 7.481576 40 H 4.926482 7.376907 7.951148 3.621203 5.633988 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877832 4.504662 2.597954 5.994367 6.124660 43 H 7.374783 2.555546 4.510125 5.769686 5.443076 44 H 4.150145 2.316542 6.160254 3.362021 2.072115 45 H 3.497730 3.846415 6.772707 2.720716 2.044752 46 H 4.208340 4.651576 5.471087 2.631256 5.190632 47 H 3.463400 4.388635 6.572769 3.946068 5.962720 48 H 4.611383 3.467147 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454151 6.447354 0.000000 9 N 9.196275 11.292764 7.632421 0.000000 10 C 1.321811 1.358183 5.751496 9.978758 0.000000 11 C 2.203508 1.322465 5.677490 11.358524 2.087324 12 C 2.435165 3.603378 3.376508 10.048968 3.474086 13 C 3.297625 4.423120 2.970253 10.011171 4.295848 14 C 4.612384 5.903870 2.477503 10.051144 5.733958 15 C 5.743767 6.946215 3.172092 10.364855 6.793017 16 C 4.719084 6.438230 1.305107 8.894050 5.992582 17 C 6.040682 8.045475 2.306748 7.760501 7.356302 18 C 5.254924 7.380235 1.378678 6.862404 6.562650 19 C 8.263140 10.416494 6.486574 1.163234 9.130063 20 C 5.645779 7.885265 2.462908 5.393073 6.872459 21 C 6.558024 8.809360 3.732676 4.832399 7.739411 22 C 7.283214 9.535001 4.877867 3.510335 8.358324 23 C 7.209281 9.425704 5.089825 2.592202 8.194190 24 C 6.387354 8.565296 4.252130 3.510752 7.376125 25 C 5.554316 7.757565 2.871241 4.833405 6.675261 26 C 4.022047 4.382243 4.426712 11.344534 4.658226 27 C 4.395711 4.503179 5.181386 11.507768 4.786480 28 C 5.481061 5.080226 6.530860 12.820560 5.633217 29 C 6.173696 5.529230 7.207712 13.914083 6.303720 30 C 5.914344 5.426699 6.690327 13.789427 6.206303 31 C 4.907505 4.872140 5.365872 12.571367 5.432731 32 H 2.101094 2.151207 6.372859 9.687417 1.081956 33 H 3.232378 2.149389 6.170387 12.301034 3.147187 34 H 3.264259 5.060653 1.905895 8.162667 4.412963 35 H 5.086832 6.130627 3.322061 10.947667 6.144324 36 H 6.910973 8.933570 3.350827 7.717502 8.209988 37 H 6.925021 9.127035 4.073599 5.635910 8.128663 38 H 8.113118 10.343782 5.835927 3.493380 9.155680 39 H 6.647430 8.716695 4.891949 3.494457 7.518340 40 H 5.144503 7.245140 2.525586 5.647239 6.243896 41 H 4.187507 4.578682 4.923089 10.697834 4.595478 42 H 7.121481 6.255968 8.280706 14.914972 7.129214 43 H 6.711356 6.091841 7.452588 14.704124 6.973332 44 H 3.263084 3.954708 4.085545 10.978410 4.118128 45 H 2.526080 4.187406 2.767278 9.223265 3.753214 46 H 5.648327 6.986841 2.989977 9.638050 6.684658 47 H 6.643143 7.932915 3.470421 10.546638 7.753329 48 H 6.086304 6.954972 4.179110 11.326756 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214764 4.789606 4.817592 3.915573 4.672447 18 C 6.681892 4.387865 4.269909 3.670713 4.346585 19 C 10.396046 8.971870 8.927514 8.919753 9.263275 20 C 7.401559 5.369090 5.282514 4.933462 5.478188 21 C 8.388078 6.412012 6.528091 6.146236 6.768950 22 C 9.270451 7.492076 7.594621 7.344524 7.885112 23 C 9.277119 7.683343 7.628588 7.543236 7.934194 24 C 8.395045 6.839662 6.597499 6.598948 6.872919 25 C 7.416387 5.641220 5.342337 5.236995 5.562477 26 C 3.319585 2.518513 1.525002 2.538038 2.997854 27 C 3.753810 3.588187 2.534659 3.622758 3.664213 28 C 4.417593 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090299 4.354601 5.125925 5.093126 30 C 4.371147 4.400294 3.851730 4.424434 4.633796 31 C 3.675131 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638134 7.643812 33 H 1.081053 2.858480 3.602577 4.874222 5.926035 34 H 4.417094 2.666544 1.923657 2.469575 3.064864 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131766 5.747496 5.876881 4.951727 5.671575 37 H 8.626700 6.565174 6.820558 6.312868 7.046642 38 H 10.105439 8.352822 8.556166 8.275199 8.863436 39 H 8.648167 7.296778 6.938578 7.074613 7.214798 40 H 6.871212 5.155245 4.626766 4.613642 4.791284 41 H 4.049895 3.829037 2.726348 3.862650 3.817543 42 H 5.548068 6.138614 5.438495 6.176473 6.056382 43 H 5.011831 5.081148 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810762 4.223002 45 H 3.299290 1.091271 2.177346 2.733163 4.179259 46 H 6.092715 4.227578 2.788825 2.170513 1.092475 47 H 6.849814 4.710395 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432949 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764153 2.486931 3.718283 1.402677 26 C 3.865285 6.247863 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518399 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553128 12.906216 9.546101 30 C 5.875525 8.224673 7.967878 12.730212 9.097205 31 C 4.534458 6.863064 6.616156 11.491182 7.769879 32 H 6.779093 7.959114 7.076868 8.932367 7.177167 33 H 5.731350 7.622711 7.225770 11.308403 8.093551 34 H 2.422300 4.171971 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741353 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634032 2.675963 3.408639 40 H 3.784648 4.035374 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521972 8.787882 8.672033 13.626734 9.876212 44 H 3.379337 5.139166 5.008485 9.884912 6.130428 45 H 2.556997 3.927579 3.540479 8.132488 4.485905 46 H 2.766967 4.795889 4.187358 8.573605 5.083724 47 H 2.690367 4.482025 4.395353 9.436036 5.582105 48 H 3.436368 5.706799 5.403095 10.241349 6.526056 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036101 9.076943 9.030515 7.921746 6.711688 27 C 8.697520 9.604570 9.358080 8.135699 7.051832 28 C 10.080762 10.987755 10.716411 9.471821 8.412618 29 C 10.846399 11.853073 11.707764 10.517458 9.376813 30 C 10.332238 11.439093 11.456815 10.361062 9.131146 31 C 8.978960 10.109843 10.189424 9.146384 7.884605 32 H 7.953415 8.405626 8.137942 7.374118 6.863303 33 H 9.106181 10.073664 10.139012 9.241038 8.182236 34 H 5.102342 5.998097 5.845656 4.729255 3.534875 35 H 6.804447 8.074369 8.403125 7.546236 6.171273 36 H 2.932159 4.252793 5.275739 5.289123 4.292073 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246795 9.039212 8.661635 7.387489 6.404953 42 H 11.923442 12.919002 12.744598 11.533575 10.414940 43 H 11.065231 12.224284 12.324731 11.274509 10.011870 44 H 7.094948 8.253683 8.566948 7.790819 6.554454 45 H 5.426292 6.526789 6.825525 6.107136 4.917415 46 H 6.440458 7.428091 7.307362 6.150522 4.919927 47 H 6.779501 7.936373 8.091966 7.127362 5.814962 48 H 7.831839 8.934888 8.934875 7.822107 6.539895 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626034 5.614265 6.433267 7.194605 7.204510 33 H 3.176278 3.711884 4.125803 4.112255 3.624210 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220990 37 H 8.340596 9.143457 10.514103 11.166341 10.527685 38 H 10.055289 10.628593 12.014156 12.850222 12.390132 39 H 8.143765 8.172655 9.454010 10.591802 10.577427 40 H 5.892784 6.116254 7.454015 8.466865 8.313120 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324176 3.653332 4.731675 5.436121 5.219454 47 H 4.007230 4.726323 5.636801 5.956638 5.402028 48 H 2.666369 3.192231 3.926181 4.231803 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044003 4.993930 0.000000 35 H 2.835624 7.123658 4.774173 3.473888 0.000000 36 H 7.861272 8.764083 8.543541 5.214780 5.207965 37 H 9.150644 8.408858 9.278479 5.630708 6.818250 38 H 11.044629 9.160905 10.911521 7.021591 8.942630 39 H 9.440456 7.427834 9.520310 5.018662 8.083984 40 H 7.126348 6.498480 7.599617 2.751370 5.630529 41 H 3.369672 5.279343 4.275034 3.172778 4.523959 42 H 3.390752 7.975480 4.879322 6.933501 6.066879 43 H 2.136528 7.992451 4.119446 6.556798 4.579393 44 H 2.813768 5.156423 2.672540 3.645167 2.555730 45 H 4.109712 4.603857 3.784606 2.558797 3.023234 46 H 4.246721 7.427921 6.272321 2.645043 3.063049 47 H 4.425812 8.602356 6.839896 3.872953 2.511969 48 H 3.061886 7.887111 5.750236 3.741001 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312091 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303056 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959176 2.472164 0.000000 41 H 8.207376 8.803439 10.084960 7.322848 5.424617 42 H 11.096205 12.249380 13.921539 11.566286 9.484643 43 H 9.735224 11.177743 13.144250 11.542866 9.235224 44 H 6.030020 7.106983 9.060938 8.305953 6.113281 45 H 4.832915 5.529082 7.345065 6.678259 4.606684 46 H 5.806802 6.876028 8.452957 6.377250 4.041477 47 H 5.372136 6.964919 8.865001 7.546073 5.158736 48 H 6.702953 8.111822 9.923883 8.087086 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771736 0.000000 46 H 3.494471 6.390172 6.053966 4.766586 4.410884 47 H 4.896049 6.869609 5.980934 4.904256 4.824941 48 H 3.557451 5.127817 4.538181 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528748589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000022 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2421 2241. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000010 0.000000810 0.000000308 2 9 0.000000285 0.000001145 0.000000721 3 9 -0.000000546 0.000000293 -0.000000145 4 8 -0.000000175 -0.000000063 -0.000000139 5 7 0.000000668 -0.000000060 0.000000215 6 7 0.000001011 -0.000000763 0.000000251 7 7 0.000000914 -0.000000632 0.000000386 8 7 -0.000000305 0.000000093 -0.000000084 9 7 -0.000000411 -0.000002091 -0.000001196 10 6 0.000001012 -0.000000773 0.000000128 11 6 0.000001190 0.000000006 0.000000394 12 6 0.000000395 0.000000065 0.000000411 13 6 0.000000061 0.000000326 0.000000117 14 6 -0.000000219 0.000000731 0.000000246 15 6 -0.000000659 0.000000806 0.000000005 16 6 -0.000000037 0.000000511 0.000000059 17 6 0.000000004 0.000000317 0.000000183 18 6 -0.000000135 -0.000000040 0.000000009 19 6 -0.000000276 -0.000001812 -0.000000934 20 6 -0.000000181 -0.000000481 -0.000000212 21 6 0.000000008 -0.000000596 -0.000000358 22 6 -0.000000071 -0.000001017 -0.000000524 23 6 -0.000000383 -0.000001263 -0.000000793 24 6 -0.000000470 -0.000001176 -0.000000856 25 6 -0.000000422 -0.000000769 -0.000000532 26 6 -0.000000055 0.000000543 0.000000250 27 6 -0.000000250 0.000000331 -0.000000029 28 6 -0.000000273 0.000000448 0.000000105 29 6 -0.000000184 0.000000903 0.000000314 30 6 0.000000071 0.000001110 0.000000468 31 6 0.000000149 0.000000902 0.000000531 32 1 0.000001067 -0.000001211 0.000000025 33 1 0.000000974 0.000000134 0.000000642 34 1 -0.000000186 -0.000000154 -0.000000150 35 1 -0.000000060 0.000000974 0.000000425 36 1 0.000000090 0.000000350 0.000000202 37 1 0.000000186 -0.000000378 -0.000000100 38 1 0.000000094 -0.000001143 -0.000000489 39 1 -0.000000644 -0.000001406 -0.000000972 40 1 -0.000000562 -0.000000636 -0.000000606 41 1 -0.000000370 0.000000010 -0.000000221 42 1 -0.000000210 0.000001011 0.000000358 43 1 0.000000173 0.000001407 0.000000754 44 1 0.000000685 0.000000508 0.000000544 45 1 0.000000576 0.000000061 0.000000399 46 1 -0.000000889 0.000000549 -0.000000226 47 1 -0.000000871 0.000001091 0.000000045 48 1 -0.000000759 0.000001027 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000046 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= -1.73D-11 DEPred=-1.75D-11 R= 9.89D-01 Trust test= 9.89D-01 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.50159387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 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-0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.960200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392330 9.343756 -0.040614 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653628 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039804 11.829203 5.581818 11 6 0 1.457598 12.233515 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362395 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016239 5.273100 10.389650 24 6 0 2.265779 5.345116 9.011978 25 6 0 1.325317 5.920489 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436038 2.100112 32 1 0 3.998002 11.886373 6.081036 33 1 0 0.798198 12.634442 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020721 6.775712 10.485748 38 1 0 0.630770 5.739085 11.979697 39 1 0 3.190649 4.948034 8.607393 40 1 0 1.513750 5.969315 7.105195 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496987 3.635827 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678410 4.517554 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010133 10.180084 10 C 7.220186 5.842963 6.181295 4.074880 2.083277 11 C 6.595762 4.016523 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957531 7.966082 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316251 9.897200 5.605886 7.153551 25 C 4.981850 7.996990 8.961055 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820387 4.797006 3.125481 33 H 6.775796 3.409984 5.107017 4.323310 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851773 37 H 4.423352 8.746760 11.359932 6.573338 7.305078 38 H 6.769947 10.822332 12.672199 7.978543 8.813835 39 H 7.122432 9.754842 9.733843 5.794105 7.481660 40 H 4.926475 7.376936 7.951185 3.621253 5.634081 41 H 6.560886 4.513688 2.589484 2.251417 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374775 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196310 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358559 2.087323 12 C 2.435166 3.603378 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477503 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416538 6.486573 1.163234 9.130110 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558002 8.809334 3.732672 4.832399 7.739390 22 C 7.283203 9.534988 4.877864 3.510336 8.358315 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387424 8.565379 4.252133 3.510752 7.376212 25 C 5.554386 7.757643 2.871245 4.833405 6.675343 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395692 4.503188 5.181388 11.507773 4.786469 28 C 5.481039 5.080230 6.530861 12.820566 5.633201 29 C 6.173676 5.529225 7.207713 13.914088 6.303701 30 C 5.914328 5.426688 6.690327 13.789432 6.206286 31 C 4.907492 4.872131 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372881 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301064 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910974 8.933557 3.350827 7.717498 8.209986 37 H 6.924965 9.126967 4.073590 5.635911 8.128601 38 H 8.113084 10.343741 5.835922 3.493380 9.155645 39 H 6.647533 8.716820 4.891954 3.494457 7.518467 40 H 5.144613 7.245262 2.525594 5.647240 6.244021 41 H 4.187489 4.578698 4.923092 10.697840 4.595472 42 H 7.121459 6.255962 8.280707 14.914977 7.129193 43 H 6.711341 6.091825 7.452587 14.704128 6.973313 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526087 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986856 2.989971 9.638037 6.684664 47 H 6.643143 7.932922 3.470416 10.546627 7.753332 48 H 6.086296 6.954978 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919752 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388047 6.411982 6.528074 6.146231 6.768953 22 C 9.270433 7.492053 7.594608 7.344519 7.885112 23 C 9.277144 7.683347 7.628590 7.543234 7.934186 24 C 8.395111 6.839693 6.597517 6.598951 6.872904 25 C 7.416450 5.641253 5.342358 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926047 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105396 8.352785 8.556144 8.275192 8.863440 39 H 8.648268 7.296830 6.938610 7.074619 7.214778 40 H 6.871315 5.155307 4.626807 4.613649 4.791259 41 H 4.049917 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959120 7.076886 8.932424 7.177197 33 H 5.731346 7.622689 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582103 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707767 10.517476 9.376831 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978943 10.109830 10.189426 9.146401 7.884622 32 H 7.953400 8.405623 8.137992 7.374217 6.863394 33 H 9.106147 10.073641 10.139032 9.241097 8.182292 34 H 5.102327 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404975 42 H 11.923428 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324732 11.274524 10.011886 44 H 7.094914 8.253657 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917448 46 H 6.440460 7.428090 7.307351 6.150501 4.919907 47 H 6.779513 7.936380 8.091958 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204489 33 H 3.176298 3.711918 4.125837 4.112278 3.624219 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766437 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340565 9.143429 10.514075 11.166312 10.527654 38 H 10.055267 10.628573 12.014137 12.850201 12.390111 39 H 8.143796 8.172689 9.454044 10.591834 10.577457 40 H 5.892821 6.116293 7.454051 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993952 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764087 8.543514 5.214778 5.207965 37 H 9.150612 8.408801 9.278407 5.630681 6.818239 38 H 11.044607 9.160874 10.911475 7.021573 8.942623 39 H 9.440485 7.427978 9.520403 5.018693 8.083992 40 H 7.126381 6.498614 7.599711 2.751420 5.630538 41 H 3.369672 5.279330 4.275072 3.172779 4.523959 42 H 3.390752 7.975452 4.879345 6.933502 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672528 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272342 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750251 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803413 10.084942 7.322884 5.424660 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542894 9.235253 44 H 6.029997 7.106922 9.060897 8.305999 6.113332 45 H 4.832899 5.529019 7.345024 6.678308 4.606746 46 H 5.806809 6.876037 8.452961 6.377222 4.041444 47 H 5.372149 6.964944 8.865017 7.546038 5.158693 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524640408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000023 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3478 128. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2974 2765. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000768 0.000000452 2 9 0.000000345 0.000001137 0.000000688 3 9 -0.000000504 0.000000263 -0.000000154 4 8 -0.000000129 -0.000000078 -0.000000112 5 7 0.000000737 -0.000000345 0.000000423 6 7 0.000000678 -0.000000520 0.000000135 7 7 0.000001320 -0.000000626 0.000000439 8 7 -0.000000069 0.000000079 -0.000000123 9 7 -0.000000393 -0.000002105 -0.000001185 10 6 0.000001040 -0.000000742 0.000000045 11 6 0.000000864 -0.000000167 0.000000470 12 6 0.000000611 0.000000281 0.000000332 13 6 -0.000000034 0.000000289 0.000000214 14 6 -0.000000191 0.000000651 0.000000187 15 6 -0.000000754 0.000000885 0.000000018 16 6 -0.000000272 0.000000485 0.000000202 17 6 -0.000000078 0.000000369 0.000000110 18 6 -0.000000164 0.000000002 -0.000000088 19 6 -0.000000412 -0.000001697 -0.000001048 20 6 -0.000000160 -0.000000457 -0.000000386 21 6 -0.000000036 -0.000000633 -0.000000234 22 6 -0.000000071 -0.000001055 -0.000000501 23 6 -0.000000212 -0.000001364 -0.000000746 24 6 -0.000000444 -0.000001163 -0.000000727 25 6 -0.000000404 -0.000000711 -0.000000601 26 6 -0.000000035 0.000000518 0.000000200 27 6 -0.000000239 0.000000287 0.000000015 28 6 -0.000000356 0.000000541 0.000000004 29 6 -0.000000136 0.000000860 0.000000339 30 6 0.000000050 0.000001088 0.000000592 31 6 0.000000056 0.000000950 0.000000424 32 1 0.000001094 -0.000001229 0.000000040 33 1 0.000000943 0.000000212 0.000000565 34 1 -0.000000186 -0.000000146 -0.000000176 35 1 -0.000000029 0.000000995 0.000000436 36 1 0.000000023 0.000000366 0.000000168 37 1 0.000000175 -0.000000437 -0.000000091 38 1 0.000000055 -0.000001159 -0.000000499 39 1 -0.000000642 -0.000001364 -0.000000993 40 1 -0.000000526 -0.000000626 -0.000000568 41 1 -0.000000386 -0.000000003 -0.000000182 42 1 -0.000000213 0.000001016 0.000000357 43 1 0.000000184 0.000001408 0.000000744 44 1 0.000000688 0.000000480 0.000000642 45 1 0.000000584 0.000000065 0.000000308 46 1 -0.000000843 0.000000543 -0.000000206 47 1 -0.000000846 0.000001082 0.000000027 48 1 -0.000000756 0.000001005 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000034 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -2.18D-11 DEPred=-1.96D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.17710935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.079246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979810 6.699716 2 9 0 -1.992312 10.817550 2.789943 3 9 0 2.392321 9.343746 -0.040618 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110682 11.215299 5.090259 6 7 0 2.126699 10.941878 5.936930 7 7 0 2.679309 12.653599 4.564462 8 7 0 -0.489483 7.380064 6.492419 9 7 0 3.766432 4.199195 11.971755 10 6 0 3.039814 11.829182 5.581829 11 6 0 1.457622 12.233496 4.281783 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352618 8.344860 4.380030 15 6 0 -1.370231 7.119805 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183674 7.277715 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110668 6.362363 10.063643 22 6 0 0.819960 5.786405 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265800 5.345161 9.011983 25 6 0 1.325334 5.920530 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303898 9.708457 0.660224 29 6 0 0.340393 10.492296 0.044440 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998009 11.886348 6.081053 33 1 0 0.798233 12.634421 3.524723 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980025 4.144365 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020753 6.775647 10.485741 38 1 0 0.630743 5.739031 11.979689 39 1 0 3.190684 4.948110 8.607401 40 1 0 1.513781 5.969380 7.105203 41 1 0 1.961271 8.671026 2.422525 42 1 0 0.463673 10.805039 -0.986293 43 1 0 -1.564408 11.471549 0.356839 44 1 0 -0.941922 11.087661 4.836914 45 1 0 -0.251068 10.115330 6.147007 46 1 0 -0.490836 6.496992 3.635824 47 1 0 -2.265880 6.520287 3.637772 48 1 0 -1.371857 7.427842 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447385 3.883070 5.609921 2.853082 0.000000 6 N 5.940218 5.185097 6.193195 3.086295 1.350518 7 N 7.633314 5.323912 5.678403 4.517539 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010129 10.180064 10 C 7.220190 5.842972 6.181306 4.074874 2.083277 11 C 6.595776 4.016533 5.282752 3.829006 1.345632 12 C 4.088688 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715505 3.808435 5.597352 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928281 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180420 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734758 10.828190 6.070656 7.055299 22 C 6.073735 9.959971 11.623378 6.957538 7.966092 23 C 6.764584 10.225695 11.202767 6.762264 8.013312 24 C 6.297178 9.316240 9.897185 5.605871 7.153512 25 C 4.981852 7.996979 8.961040 4.468038 6.129959 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008386 6.917924 6.820404 4.797002 3.125481 33 H 6.775816 3.409995 5.106987 4.323291 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605625 6.040246 6.851780 37 H 4.423350 8.746782 11.359948 6.573358 7.305118 38 H 6.769945 10.822347 12.672210 7.978556 8.813858 39 H 7.122434 9.754824 9.733819 5.794080 7.481601 40 H 4.926479 7.376917 7.951159 3.621219 5.634018 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124658 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316543 6.160255 3.362021 2.072115 45 H 3.497725 3.846417 6.772706 2.720715 2.044752 46 H 4.208343 4.651576 5.471090 2.631256 5.190633 47 H 3.463405 4.388635 6.572771 3.946067 5.962720 48 H 4.611385 3.467147 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447359 0.000000 9 N 9.196282 11.292775 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978769 0.000000 11 C 2.203508 1.322465 5.677493 11.358532 2.087324 12 C 2.435165 3.603378 3.376508 10.048969 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743767 6.946217 3.172091 10.364853 6.793018 16 C 4.719085 6.438231 1.305107 8.894050 5.992583 17 C 6.040681 8.045471 2.306748 7.760500 7.356300 18 C 5.254925 7.380236 1.378678 6.862404 6.562652 19 C 8.263147 10.416503 6.486574 1.163234 9.130074 20 C 5.645783 7.885268 2.462908 5.393073 6.872464 21 C 6.558014 8.809349 3.732675 4.832399 7.739400 22 C 7.283207 9.534993 4.877866 3.510335 8.358317 23 C 7.209288 9.425712 5.089825 2.592202 8.194199 24 C 6.387374 8.565320 4.252131 3.510752 7.376150 25 C 5.554337 7.757588 2.871243 4.833405 6.675285 26 C 4.022043 4.382243 4.426712 11.344535 4.658224 27 C 4.395706 4.503181 5.181386 11.507768 4.786477 28 C 5.481055 5.080226 6.530860 12.820560 5.633212 29 C 6.173690 5.529228 7.207712 13.914083 6.303715 30 C 5.914340 5.426696 6.690327 13.789427 6.206298 31 C 4.907502 4.872138 5.365872 12.571368 5.432728 32 H 2.101094 2.151207 6.372864 9.687431 1.081956 33 H 3.232378 2.149390 6.170389 12.301040 3.147187 34 H 3.264260 5.060659 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209986 37 H 6.924999 9.127010 4.073596 5.635910 8.128639 38 H 8.113103 10.343764 5.835925 3.493380 9.155664 39 H 6.647462 8.716733 4.891950 3.494457 7.518378 40 H 5.144538 7.245178 2.525588 5.647239 6.243935 41 H 4.187502 4.578685 4.923089 10.697834 4.595476 42 H 7.121475 6.255966 8.280706 14.914972 7.129208 43 H 6.711352 6.091837 7.452587 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767278 9.223266 3.753215 46 H 5.648326 6.986845 2.989975 9.638046 6.684660 47 H 6.643143 7.932917 3.470420 10.546636 7.753330 48 H 6.086302 6.954974 4.179108 11.326753 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672449 18 C 6.681891 4.387863 4.269908 3.670713 4.346586 19 C 10.396053 8.971871 8.927514 8.919752 9.263272 20 C 7.401560 5.369089 5.282514 4.933461 5.478187 21 C 8.388066 6.412002 6.528085 6.146234 6.768952 22 C 9.270442 7.492067 7.594616 7.344522 7.885112 23 C 9.277124 7.683343 7.628588 7.543235 7.934192 24 C 8.395064 6.839671 6.597504 6.598949 6.872915 25 C 7.416405 5.641230 5.342344 5.236996 5.562472 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655050 29 C 4.715407 5.090299 4.354601 5.125926 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638134 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417100 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131760 5.747491 5.876879 4.951727 5.671578 37 H 8.626676 6.565154 6.820546 6.312865 7.046645 38 H 10.105422 8.352809 8.556158 8.275196 8.863437 39 H 8.648198 7.296795 6.938588 7.074615 7.214792 40 H 6.871244 5.155265 4.626779 4.613644 4.791276 41 H 4.049900 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883201 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762625 27 C 4.871916 7.235856 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616155 11.491182 7.769879 32 H 6.779095 7.959114 7.076871 8.932380 7.177173 33 H 5.731349 7.622704 7.225768 11.308409 8.093552 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741356 2.729880 4.583013 2.163436 38 H 6.866340 5.069026 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672033 13.626734 9.876211 44 H 3.379334 5.139160 5.008481 9.884912 6.130426 45 H 2.556996 3.927574 3.540476 8.132488 4.485903 46 H 2.766967 4.795891 4.187358 8.573602 5.083723 47 H 2.690368 4.482029 4.395354 9.436034 5.582105 48 H 3.436368 5.706802 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030515 7.921751 6.711694 27 C 8.697515 9.604565 9.358080 8.135705 7.051838 28 C 10.080756 10.987750 10.716411 9.471826 8.412624 29 C 10.846393 11.853068 11.707764 10.517463 9.376818 30 C 10.332232 11.439088 11.456814 10.361067 9.131151 31 C 8.978954 10.109838 10.189424 9.146389 7.884610 32 H 7.953406 8.405620 8.137954 7.374146 6.863329 33 H 9.106169 10.073655 10.139016 9.241055 8.182253 34 H 5.102336 5.998092 5.845656 4.729260 3.534882 35 H 6.804446 8.074367 8.403125 7.546237 6.171274 36 H 2.932162 4.252795 5.275738 5.289121 4.292070 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661635 7.387494 6.404959 42 H 11.923437 12.918997 12.744598 11.533580 10.414945 43 H 11.065225 12.224279 12.324731 11.274513 10.011875 44 H 7.094937 8.253674 8.566948 7.790827 6.554463 45 H 5.426280 6.526779 6.825525 6.107145 4.917425 46 H 6.440459 7.428091 7.307359 6.150515 4.919921 47 H 6.779506 7.936376 8.091964 7.127355 5.814955 48 H 7.831840 8.934887 8.934873 7.822103 6.539891 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614260 6.433260 7.194598 7.204504 33 H 3.176283 3.711893 4.125812 4.112261 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340586 9.143447 10.514093 11.166331 10.527674 38 H 10.055281 10.628585 12.014149 12.850214 12.390125 39 H 8.143774 8.172665 9.454020 10.591812 10.577436 40 H 5.892796 6.116266 7.454026 8.466876 8.313130 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653334 4.731678 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044007 4.993936 0.000000 35 H 2.835623 7.123658 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543533 5.214779 5.207965 37 H 9.150633 8.408835 9.278454 5.630698 6.818247 38 H 11.044621 9.160889 10.911504 7.021584 8.942627 39 H 9.440465 7.427877 9.520338 5.018672 8.083986 40 H 7.126359 6.498522 7.599646 2.751386 5.630532 41 H 3.369672 5.279339 4.275043 3.172778 4.523959 42 H 3.390752 7.975472 4.879328 6.933501 6.066879 43 H 2.136528 7.992445 4.119446 6.556798 4.579393 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023236 46 H 4.246722 7.427922 6.272327 2.645041 3.063049 47 H 4.425812 8.602357 6.839898 3.872952 2.511968 48 H 3.061887 7.887109 5.750240 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312100 0.000000 38 H 4.712102 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803429 10.084953 7.322859 5.424630 42 H 11.096205 12.249370 13.921532 11.566295 9.484653 43 H 9.735223 11.177733 13.144242 11.542874 9.235233 44 H 6.030012 7.106962 9.060924 8.305968 6.113298 45 H 4.832909 5.529060 7.345050 6.678275 4.606705 46 H 5.806805 6.876032 8.452959 6.377241 4.041467 47 H 5.372140 6.964928 8.865008 7.546062 5.158722 48 H 6.702956 8.111824 9.923884 8.087080 5.702594 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494473 6.390174 6.053967 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904255 4.824942 48 H 3.557452 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528138403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3150 1521. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000816 0.000000316 2 9 0.000000310 0.000001137 0.000000708 3 9 -0.000000530 0.000000285 -0.000000153 4 8 -0.000000197 -0.000000058 -0.000000119 5 7 0.000000792 0.000000010 0.000000227 6 7 0.000000916 -0.000000745 0.000000216 7 7 0.000000905 -0.000000548 0.000000271 8 7 -0.000000259 0.000000062 -0.000000011 9 7 -0.000000380 -0.000002116 -0.000001167 10 6 0.000000998 -0.000000891 0.000000225 11 6 0.000001042 -0.000000089 0.000000394 12 6 0.000000464 0.000000112 0.000000396 13 6 0.000000075 0.000000337 0.000000135 14 6 -0.000000206 0.000000696 0.000000221 15 6 -0.000000679 0.000000818 -0.000000001 16 6 -0.000000116 0.000000526 0.000000104 17 6 0.000000056 0.000000325 0.000000145 18 6 -0.000000107 -0.000000044 -0.000000025 19 6 -0.000000349 -0.000001756 -0.000001001 20 6 -0.000000201 -0.000000455 -0.000000283 21 6 0.000000020 -0.000000608 -0.000000330 22 6 -0.000000053 -0.000001024 -0.000000525 23 6 -0.000000346 -0.000001284 -0.000000777 24 6 -0.000000482 -0.000001170 -0.000000821 25 6 -0.000000411 -0.000000771 -0.000000529 26 6 -0.000000042 0.000000532 0.000000227 27 6 -0.000000264 0.000000326 -0.000000003 28 6 -0.000000288 0.000000462 0.000000093 29 6 -0.000000175 0.000000895 0.000000308 30 6 0.000000054 0.000001109 0.000000505 31 6 0.000000135 0.000000907 0.000000522 32 1 0.000001123 -0.000001204 0.000000051 33 1 0.000001010 0.000000139 0.000000666 34 1 -0.000000185 -0.000000145 -0.000000168 35 1 -0.000000054 0.000000981 0.000000427 36 1 0.000000062 0.000000347 0.000000213 37 1 0.000000171 -0.000000390 -0.000000099 38 1 0.000000080 -0.000001147 -0.000000501 39 1 -0.000000650 -0.000001391 -0.000000979 40 1 -0.000000554 -0.000000632 -0.000000593 41 1 -0.000000382 0.000000012 -0.000000216 42 1 -0.000000211 0.000001015 0.000000352 43 1 0.000000174 0.000001409 0.000000748 44 1 0.000000691 0.000000492 0.000000572 45 1 0.000000573 0.000000067 0.000000372 46 1 -0.000000882 0.000000551 -0.000000222 47 1 -0.000000868 0.000001085 0.000000040 48 1 -0.000000759 0.000001019 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000032 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -4.55D-12 DEPred=-9.08D-12 R= 5.01D-01 Trust test= 5.01D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.98057413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.436982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979817 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653627 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039804 11.829203 5.581818 11 6 0 1.457598 12.233515 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362394 10.063648 22 6 0 0.819973 5.786431 10.912739 23 6 0 2.016239 5.273100 10.389650 24 6 0 2.265780 5.345117 9.011978 25 6 0 1.325317 5.920491 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081036 33 1 0 0.798199 12.634442 3.524738 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020722 6.775709 10.485748 38 1 0 0.630769 5.739083 11.979697 39 1 0 3.190650 4.948036 8.607393 40 1 0 1.513751 5.969317 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941929 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180084 10 C 7.220186 5.842963 6.181295 4.074880 2.083277 11 C 6.595762 4.016523 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070647 7.055283 22 C 6.073735 9.959962 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107016 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746761 11.359933 6.573339 7.305080 38 H 6.769947 10.822333 12.672199 7.978544 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481659 40 H 4.926476 7.376936 7.951184 3.621252 5.634080 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150119 2.316543 6.160257 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572773 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196310 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358559 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416538 6.486573 1.163234 9.130110 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387423 8.565378 4.252132 3.510752 7.376211 25 C 5.554385 7.757642 2.871245 4.833405 6.675342 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395692 4.503187 5.181388 11.507773 4.786469 28 C 5.481039 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914087 6.303701 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301064 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209986 37 H 6.924966 9.126969 4.073590 5.635911 8.128603 38 H 8.113086 10.343743 5.835922 3.493380 9.155646 39 H 6.647531 8.716818 4.891954 3.494457 7.518465 40 H 5.144611 7.245260 2.525594 5.647240 6.244019 41 H 4.187489 4.578697 4.923092 10.697840 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129193 43 H 6.711341 6.091825 7.452587 14.704127 6.973313 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684664 47 H 6.643143 7.932921 3.470416 10.546626 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277144 7.683348 7.628590 7.543234 7.934186 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416449 5.641253 5.342358 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626634 6.565118 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648267 7.296829 6.938609 7.074619 7.214778 40 H 6.871314 5.155306 4.626806 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076886 8.932424 7.177197 33 H 5.731346 7.622689 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707767 10.517475 9.376830 30 C 10.332222 11.439081 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953401 8.405624 8.137992 7.374216 6.863393 33 H 9.106148 10.073642 10.139032 9.241096 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246783 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253657 8.566949 7.790844 6.554480 45 H 5.426259 6.526763 6.825527 6.107165 4.917447 46 H 6.440460 7.428090 7.307351 6.150501 4.919907 47 H 6.779513 7.936380 8.091957 7.127339 5.814938 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204489 33 H 3.176297 3.711917 4.125836 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454043 10.591833 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993952 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543514 5.214778 5.207965 37 H 9.150613 8.408803 9.278409 5.630681 6.818239 38 H 11.044608 9.160875 10.911477 7.021574 8.942624 39 H 9.440485 7.427976 9.520401 5.018692 8.083992 40 H 7.126380 6.498612 7.599709 2.751419 5.630537 41 H 3.369672 5.279330 4.275071 3.172779 4.523959 42 H 3.390752 7.975452 4.879344 6.933502 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803413 10.084942 7.322883 5.424659 42 H 11.096203 12.249353 13.921519 11.566317 9.484674 43 H 9.735218 11.177712 13.144228 11.542893 9.235252 44 H 6.029997 7.106923 9.060898 8.305998 6.113331 45 H 4.832899 5.529021 7.345025 6.678307 4.606744 46 H 5.806809 6.876037 8.452960 6.377222 4.041444 47 H 5.372149 6.964943 8.865016 7.546038 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127821 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524856198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000013 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1221 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2256 201. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 0.000000771 0.000000428 2 9 0.000000335 0.000001142 0.000000689 3 9 -0.000000510 0.000000268 -0.000000154 4 8 -0.000000137 -0.000000074 -0.000000119 5 7 0.000000701 -0.000000330 0.000000409 6 7 0.000000709 -0.000000518 0.000000108 7 7 0.000001312 -0.000000590 0.000000420 8 7 -0.000000117 0.000000088 -0.000000129 9 7 -0.000000401 -0.000002099 -0.000001192 10 6 0.000001035 -0.000000767 0.000000080 11 6 0.000000912 -0.000000188 0.000000497 12 6 0.000000593 0.000000251 0.000000347 13 6 -0.000000020 0.000000316 0.000000193 14 6 -0.000000202 0.000000665 0.000000196 15 6 -0.000000735 0.000000873 0.000000020 16 6 -0.000000238 0.000000481 0.000000173 17 6 -0.000000072 0.000000356 0.000000138 18 6 -0.000000157 -0.000000001 -0.000000079 19 6 -0.000000379 -0.000001722 -0.000001020 20 6 -0.000000165 -0.000000463 -0.000000357 21 6 -0.000000033 -0.000000627 -0.000000254 22 6 -0.000000078 -0.000001047 -0.000000505 23 6 -0.000000231 -0.000001352 -0.000000746 24 6 -0.000000450 -0.000001163 -0.000000754 25 6 -0.000000412 -0.000000715 -0.000000592 26 6 -0.000000032 0.000000515 0.000000207 27 6 -0.000000251 0.000000296 0.000000015 28 6 -0.000000342 0.000000523 0.000000020 29 6 -0.000000141 0.000000866 0.000000332 30 6 0.000000047 0.000001093 0.000000576 31 6 0.000000074 0.000000940 0.000000445 32 1 0.000001083 -0.000001220 0.000000026 33 1 0.000000942 0.000000208 0.000000563 34 1 -0.000000177 -0.000000154 -0.000000167 35 1 -0.000000033 0.000000989 0.000000437 36 1 0.000000035 0.000000365 0.000000171 37 1 0.000000177 -0.000000430 -0.000000093 38 1 0.000000058 -0.000001159 -0.000000494 39 1 -0.000000636 -0.000001367 -0.000000991 40 1 -0.000000530 -0.000000623 -0.000000573 41 1 -0.000000381 -0.000000003 -0.000000188 42 1 -0.000000212 0.000001015 0.000000357 43 1 0.000000182 0.000001409 0.000000744 44 1 0.000000689 0.000000484 0.000000629 45 1 0.000000580 0.000000063 0.000000318 46 1 -0.000000852 0.000000544 -0.000000210 47 1 -0.000000851 0.000001082 0.000000030 48 1 -0.000000757 0.000001009 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000028 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= 1.77D-11 DEPred=-8.44D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.37203439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-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 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.649964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979811 6.699716 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110681 11.215300 5.090259 6 7 0 2.126699 10.941880 5.936928 7 7 0 2.679305 12.653604 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766431 4.199192 11.971754 10 6 0 3.039812 11.829185 5.581828 11 6 0 1.457618 12.233499 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119804 3.456186 16 6 0 -1.475517 7.895924 5.810564 17 6 0 -2.183674 7.277717 8.054573 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681235 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819963 5.786410 10.912735 23 6 0 2.016243 5.273110 10.389650 24 6 0 2.265796 5.345153 9.011982 25 6 0 1.325331 5.920522 8.171773 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081051 33 1 0 0.798227 12.634424 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733867 7.070138 8.961169 37 1 0 -1.020747 6.775660 10.485742 38 1 0 0.630748 5.739042 11.979690 39 1 0 3.190678 4.948096 8.607400 40 1 0 1.513775 5.969368 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356839 44 1 0 -0.941923 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520286 3.637772 48 1 0 -1.371854 7.427841 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447383 3.883069 5.609920 2.853083 0.000000 6 N 5.940217 5.185096 6.193192 3.086294 1.350519 7 N 7.633312 5.323910 5.678403 4.517541 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139699 9.010129 10.180067 10 C 7.220189 5.842970 6.181305 4.074875 2.083277 11 C 6.595773 4.016531 5.282754 3.829009 1.345632 12 C 4.088686 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928279 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188744 11.582808 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055295 22 C 6.073735 9.959969 11.623376 6.957536 7.966090 23 C 6.764583 10.225696 11.202767 6.762264 8.013314 24 C 6.297177 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961043 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008385 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106991 4.323294 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257894 10.605625 6.040246 6.851778 37 H 4.423350 8.746778 11.359945 6.573354 7.305110 38 H 6.769946 10.822344 12.672207 7.978553 8.813853 39 H 7.122434 9.754827 9.733823 5.794084 7.481612 40 H 4.926479 7.376920 7.951164 3.621225 5.634029 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150134 2.316543 6.160255 3.362021 2.072115 45 H 3.497723 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631256 5.190633 47 H 3.463407 4.388635 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447361 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203508 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040681 8.045470 2.306748 7.760500 7.356300 18 C 5.254926 7.380237 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130079 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387382 8.565329 4.252131 3.510752 7.376160 25 C 5.554345 7.757597 2.871243 4.833405 6.675295 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481052 5.080227 6.530860 12.820561 5.633210 29 C 6.173688 5.529228 7.207712 13.914083 6.303712 30 C 5.914338 5.426695 6.690327 13.789428 6.206296 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687437 1.081956 33 H 3.232378 2.149390 6.170390 12.301044 3.147187 34 H 3.264261 5.060662 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933562 3.350827 7.717501 8.209985 37 H 6.924992 9.127001 4.073595 5.635910 8.128631 38 H 8.113098 10.343759 5.835925 3.493380 9.155659 39 H 6.647474 8.716747 4.891951 3.494457 7.518393 40 H 5.144552 7.245193 2.525589 5.647239 6.243951 41 H 4.187500 4.578687 4.923090 10.697835 4.595476 42 H 7.121472 6.255965 8.280706 14.914972 7.129206 43 H 6.711350 6.091835 7.452587 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526083 4.187406 2.767279 9.223266 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932918 3.470419 10.546634 7.753330 48 H 6.086301 6.954974 4.179108 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214757 4.789599 4.817590 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971871 8.927514 8.919752 9.263271 20 C 7.401561 5.369088 5.282514 4.933461 5.478187 21 C 8.388062 6.411998 6.528083 6.146234 6.768952 22 C 9.270440 7.492064 7.594615 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934191 24 C 8.395072 6.839675 6.597506 6.598950 6.872913 25 C 7.416413 5.641234 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602581 4.874223 5.926039 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671579 37 H 8.626667 6.565147 6.820542 6.312863 7.046646 38 H 10.105416 8.352804 8.556155 8.275196 8.863438 39 H 8.648210 7.296801 6.938592 7.074615 7.214789 40 H 6.871257 5.155273 4.626784 4.613645 4.791273 41 H 4.049902 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959114 7.076873 8.932386 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171970 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379333 5.139157 5.008480 9.884912 6.130425 45 H 2.556996 3.927571 3.540475 8.132488 4.485903 46 H 2.766967 4.795892 4.187358 8.573600 5.083722 47 H 2.690368 4.482030 4.395354 9.436032 5.582104 48 H 3.436368 5.706802 5.403095 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697513 9.604564 9.358080 8.135707 7.051840 28 C 10.080754 10.987749 10.716411 9.471828 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953403 8.405619 8.137959 7.374158 6.863340 33 H 9.106164 10.073651 10.139018 9.241062 8.182259 34 H 5.102334 5.998091 5.845656 4.729262 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923435 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224278 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790830 6.554466 45 H 5.426276 6.526776 6.825525 6.107149 4.917429 46 H 6.440459 7.428091 7.307357 6.150513 4.919918 47 H 6.779508 7.936377 8.091963 7.127352 5.814952 48 H 7.831840 8.934887 8.934872 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194595 7.204502 33 H 3.176285 3.711896 4.125815 4.112263 3.624213 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312180 9.600519 10.033459 9.220988 37 H 8.340582 9.143443 10.514090 11.166328 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172669 9.454024 10.591815 10.577440 40 H 5.892800 6.116271 7.454031 8.466880 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402029 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044009 4.993939 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764081 8.543529 5.214779 5.207965 37 H 9.150629 8.408827 9.278445 5.630695 6.818245 38 H 11.044619 9.160884 10.911498 7.021582 8.942627 39 H 9.440469 7.427895 9.520349 5.018675 8.083987 40 H 7.126363 6.498538 7.599658 2.751392 5.630533 41 H 3.369672 5.279338 4.275047 3.172778 4.523959 42 H 3.390752 7.975469 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427923 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061887 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803426 10.084950 7.322863 5.424635 42 H 11.096205 12.249367 13.921529 11.566299 9.484657 43 H 9.735222 11.177729 13.144239 11.542878 9.235237 44 H 6.030009 7.106955 9.060919 8.305973 6.113304 45 H 4.832906 5.529052 7.345045 6.678281 4.606712 46 H 5.806806 6.876033 8.452960 6.377238 4.041462 47 H 5.372142 6.964931 8.865009 7.546058 5.158717 48 H 6.702957 8.111825 9.923884 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527841761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3329 1969. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000001 0.000000807 0.000000342 2 9 0.000000310 0.000001137 0.000000708 3 9 -0.000000528 0.000000283 -0.000000152 4 8 -0.000000181 -0.000000064 -0.000000116 5 7 0.000000765 -0.000000088 0.000000290 6 7 0.000000880 -0.000000715 0.000000180 7 7 0.000001017 -0.000000584 0.000000366 8 7 -0.000000230 0.000000081 -0.000000083 9 7 -0.000000359 -0.000002127 -0.000001149 10 6 0.000001011 -0.000000822 0.000000156 11 6 0.000001008 -0.000000094 0.000000394 12 6 0.000000490 0.000000148 0.000000392 13 6 0.000000055 0.000000325 0.000000144 14 6 -0.000000213 0.000000691 0.000000228 15 6 -0.000000688 0.000000829 0.000000001 16 6 -0.000000112 0.000000518 0.000000123 17 6 -0.000000013 0.000000343 0.000000149 18 6 -0.000000141 -0.000000029 -0.000000040 19 6 -0.000000539 -0.000001640 -0.000001171 20 6 -0.000000180 -0.000000465 -0.000000281 21 6 0.000000005 -0.000000613 -0.000000260 22 6 0.000000076 -0.000001085 -0.000000564 23 6 -0.000000257 -0.000001340 -0.000000707 24 6 -0.000000489 -0.000001186 -0.000000666 25 6 -0.000000358 -0.000000787 -0.000000556 26 6 -0.000000047 0.000000535 0.000000220 27 6 -0.000000259 0.000000322 -0.000000006 28 6 -0.000000297 0.000000474 0.000000082 29 6 -0.000000174 0.000000891 0.000000315 30 6 0.000000058 0.000001104 0.000000511 31 6 0.000000132 0.000000911 0.000000509 32 1 0.000001103 -0.000001213 0.000000043 33 1 0.000000979 0.000000161 0.000000632 34 1 -0.000000190 -0.000000143 -0.000000171 35 1 -0.000000049 0.000000980 0.000000427 36 1 0.000000065 0.000000349 0.000000207 37 1 0.000000168 -0.000000379 -0.000000102 38 1 0.000000068 -0.000001130 -0.000000518 39 1 -0.000000674 -0.000001386 -0.000000992 40 1 -0.000000563 -0.000000634 -0.000000602 41 1 -0.000000380 0.000000010 -0.000000212 42 1 -0.000000211 0.000001014 0.000000354 43 1 0.000000175 0.000001408 0.000000748 44 1 0.000000691 0.000000488 0.000000576 45 1 0.000000575 0.000000067 0.000000366 46 1 -0.000000876 0.000000547 -0.000000221 47 1 -0.000000864 0.000001086 0.000000038 48 1 -0.000000759 0.000001016 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000036 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= 9.09D-12 DEPred=-5.65D-12 R=-1.61D+00 Trust test=-1.61D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.73472563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07539 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 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0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.192276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992312 10.817540 2.789941 3 9 0 2.392334 9.343760 -0.040611 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110671 11.215307 5.090259 6 7 0 2.126699 10.941887 5.936916 7 7 0 2.679276 12.653633 4.564468 8 7 0 -0.489480 7.380056 6.492416 9 7 0 3.766420 4.199170 11.971752 10 6 0 3.039800 11.829206 5.581819 11 6 0 1.457592 12.233519 4.281793 12 6 0 -0.109582 10.439130 5.114534 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352612 8.344852 4.380027 15 6 0 -1.370216 7.119796 3.456185 16 6 0 -1.475513 7.895920 5.810562 17 6 0 -2.183669 7.277726 8.054575 18 6 0 -0.864118 7.030265 7.772277 19 6 0 2.981142 4.681217 11.261764 20 6 0 0.123521 6.433290 8.681887 21 6 0 -0.110644 6.362407 10.063649 22 6 0 0.819980 5.786444 10.912740 23 6 0 2.016238 5.273098 10.389649 24 6 0 2.265773 5.345101 9.011976 25 6 0 1.325311 5.920476 8.171766 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188945 9.284088 1.975300 28 6 0 1.303908 9.708465 0.660228 29 6 0 0.340400 10.492300 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436036 2.100111 32 1 0 3.997999 11.886377 6.081036 33 1 0 0.798191 12.634447 3.524744 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980014 4.144358 36 1 0 -2.733860 7.070151 8.961173 37 1 0 -1.020709 6.775735 10.485750 38 1 0 0.630781 5.739107 11.979699 39 1 0 3.190637 4.948008 8.607389 40 1 0 1.513739 5.969291 7.105191 41 1 0 1.961282 8.671036 2.422530 42 1 0 0.463681 10.805044 -0.986290 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941931 11.087651 4.836917 45 1 0 -0.251067 10.115324 6.147009 46 1 0 -0.490820 6.496986 3.635827 47 1 0 -2.265865 6.520276 3.637768 48 1 0 -1.371839 7.427832 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928092 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447372 3.883064 5.609918 2.853087 0.000000 6 N 5.940213 5.185091 6.193174 3.086291 1.350519 7 N 7.633299 5.323900 5.678411 4.517556 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385850 9 N 9.349134 12.699271 13.139703 9.010132 10.180085 10 C 7.220182 5.842962 6.181293 4.074881 2.083277 11 C 6.595756 4.016523 5.282768 3.829024 1.345632 12 C 4.088673 3.015227 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715514 3.808438 5.597356 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269135 17 C 1.714592 6.346911 9.525773 4.976481 5.928271 18 C 2.543190 6.359242 8.774849 4.071425 5.348607 19 C 8.188743 11.582810 12.240494 7.975552 9.180440 20 C 3.982807 7.642867 9.471026 4.747996 6.061513 21 C 4.699172 8.734742 10.828178 6.070642 7.055272 22 C 6.073735 9.959959 11.623368 6.957526 7.966074 23 C 6.764582 10.225696 11.202770 6.762266 8.013328 24 C 6.297175 9.316254 9.897203 5.605890 7.153562 25 C 4.981849 7.996994 8.961058 4.468059 6.130008 26 C 5.268142 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932235 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681703 32 H 8.008382 6.917914 6.820383 4.797005 3.125481 33 H 6.775790 3.409984 5.107022 4.323314 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257887 10.605625 6.040244 6.851767 37 H 4.423353 8.746752 11.359925 6.573330 7.305060 38 H 6.769947 10.822327 12.672192 7.978537 8.813822 39 H 7.122431 9.754848 9.733850 5.794112 7.481677 40 H 4.926474 7.376943 7.951193 3.621264 5.634101 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374774 2.555546 4.510125 5.769686 5.443066 44 H 4.150114 2.316543 6.160257 3.362021 2.072114 45 H 3.497711 3.846419 6.772704 2.720713 2.044753 46 H 4.208351 4.651579 5.471097 2.631255 5.190635 47 H 3.463420 4.388636 6.572774 3.946066 5.962721 48 H 4.611394 3.467151 4.882060 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447373 0.000000 9 N 9.196312 11.292816 7.632420 0.000000 10 C 1.321811 1.358183 5.751517 9.978811 0.000000 11 C 2.203509 1.322465 5.677504 11.358561 2.087323 12 C 2.435166 3.603378 3.376510 10.048977 3.474087 13 C 3.297620 4.423128 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477502 10.051142 5.733961 15 C 5.743764 6.946224 3.172086 10.364843 6.793019 16 C 4.719090 6.438234 1.305107 8.894048 5.992589 17 C 6.040681 8.045462 2.306748 7.760498 7.356298 18 C 5.254933 7.380241 1.378678 6.862402 6.562662 19 C 8.263175 10.416541 6.486573 1.163234 9.130113 20 C 5.645797 7.885283 2.462908 5.393072 6.872483 21 C 6.557992 8.809323 3.732671 4.832399 7.739379 22 C 7.283194 9.534979 4.877863 3.510335 8.358307 23 C 7.209312 9.425744 5.089824 2.592202 8.194233 24 C 6.387436 8.565393 4.252133 3.510752 7.376226 25 C 5.554399 7.757657 2.871246 4.833404 6.675358 26 C 4.022031 4.382245 4.426713 11.344538 4.658216 27 C 4.395689 4.503189 5.181388 11.507772 4.786468 28 C 5.481036 5.080230 6.530861 12.820564 5.633199 29 C 6.173673 5.529225 7.207713 13.914087 6.303699 30 C 5.914326 5.426688 6.690327 13.789431 6.206284 31 C 4.907491 4.872131 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372882 9.687483 1.081956 33 H 3.232378 2.149390 6.170397 12.301066 3.147187 34 H 3.264265 5.060678 1.905897 8.162669 4.412981 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910969 8.933551 3.350827 7.717497 8.209981 37 H 6.924946 9.126947 4.073588 5.635911 8.128582 38 H 8.113070 10.343726 5.835921 3.493379 9.155629 39 H 6.647553 8.716843 4.891955 3.494456 7.518491 40 H 5.144637 7.245287 2.525596 5.647240 6.244047 41 H 4.187486 4.578700 4.923092 10.697839 4.595471 42 H 7.121457 6.255962 8.280707 14.914976 7.129191 43 H 6.711339 6.091825 7.452587 14.704127 6.973312 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526087 4.187405 2.767281 9.223271 3.753217 46 H 5.648323 6.986858 2.989969 9.638033 6.684664 47 H 6.643142 7.932923 3.470415 10.546624 7.753332 48 H 6.086295 6.954979 4.179104 11.326742 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798815 2.543742 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534456 0.000000 16 C 5.454814 2.969535 2.522536 1.504352 2.481239 17 C 7.214745 4.789588 4.817586 3.915574 4.672455 18 C 6.681891 4.387857 4.269906 3.670712 4.346585 19 C 10.396079 8.971877 8.927517 8.919751 9.263263 20 C 7.401569 5.369087 5.282514 4.933461 5.478184 21 C 8.388038 6.411974 6.528069 6.146229 6.768954 22 C 9.270425 7.492047 7.594604 7.344518 7.885112 23 C 9.277146 7.683347 7.628590 7.543234 7.934184 24 C 8.395123 6.839700 6.597521 6.598952 6.872901 25 C 7.416462 5.641261 5.342363 5.236999 5.562458 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753828 3.588186 2.534659 3.622759 3.664217 28 C 4.417607 4.729976 3.809727 4.770057 4.655054 29 C 4.715411 5.090298 4.354601 5.125926 5.093131 30 C 4.371145 4.400294 3.851730 4.424434 4.633800 31 C 3.675128 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643812 33 H 1.081054 2.858479 3.602592 4.874226 5.926050 34 H 4.417117 2.666547 1.923658 2.469574 3.064858 35 H 4.905211 2.735922 2.168879 1.093349 2.154189 36 H 8.131742 5.747476 5.876874 4.951728 5.671585 37 H 8.626613 6.565103 6.820517 6.312855 7.046653 38 H 10.105382 8.352775 8.556138 8.275190 8.863441 39 H 8.648288 7.296842 6.938617 7.074620 7.214773 40 H 6.871337 5.155322 4.626816 4.613651 4.791253 41 H 4.049920 3.829036 2.726348 3.862652 3.817547 42 H 5.548072 6.138614 5.438495 6.176473 6.056387 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229684 1.371912 0.000000 19 C 7.740265 6.610838 5.699172 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028467 2.502827 3.717664 1.403255 22 C 5.979248 4.406238 3.774358 2.452338 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800870 24 C 5.545535 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764146 2.486930 3.718282 1.402677 26 C 3.865284 6.247859 5.755889 10.289687 6.762625 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097204 31 C 4.534456 6.863058 6.616153 11.491184 7.769878 32 H 6.779103 7.959116 7.076885 8.932428 7.177197 33 H 5.731346 7.622684 7.225764 11.308431 8.093556 34 H 2.422300 4.171968 3.156872 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828980 2.741365 2.729879 4.583014 2.163435 38 H 6.866337 5.069031 4.648033 2.675585 3.408045 39 H 6.187519 5.883566 4.634031 2.675962 3.408639 40 H 3.784653 4.035363 2.687912 4.592331 2.152666 41 H 4.887855 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923135 10.616100 43 H 6.521969 8.787875 8.672030 13.626737 9.876210 44 H 3.379325 5.139140 5.008471 9.884915 6.130420 45 H 2.556994 3.927560 3.540469 8.132492 4.485900 46 H 2.766967 4.795897 4.187357 8.573590 5.083718 47 H 2.690369 4.482039 4.395356 9.436023 5.582102 48 H 3.436368 5.706807 5.403095 10.241336 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411530 1.386173 0.000000 26 C 8.036081 9.076926 9.030517 7.921768 6.711711 27 C 8.697502 9.604555 9.358083 8.135722 7.051856 28 C 10.080744 10.987740 10.716413 9.471843 8.412641 29 C 10.846380 11.853057 11.707766 10.517479 9.376834 30 C 10.332218 11.439076 11.456816 10.361083 9.131166 31 C 8.978939 10.109826 10.189426 9.146404 7.884626 32 H 7.953389 8.405614 8.137996 7.374233 6.863410 33 H 9.106138 10.073634 10.139034 9.241108 8.182303 34 H 5.102323 5.998082 5.845657 4.729277 3.534902 35 H 6.804441 8.074364 8.403125 7.546242 6.171279 36 H 2.932169 4.252799 5.275734 5.289112 4.292061 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246778 9.039198 8.661638 7.387513 6.404979 42 H 11.923424 12.918986 12.744600 11.533596 10.414961 43 H 11.065210 12.224267 12.324732 11.274528 10.011889 44 H 7.094906 8.253650 8.566949 7.790851 6.554487 45 H 5.426249 6.526756 6.825527 6.107172 4.917455 46 H 6.440461 7.428090 7.307348 6.150497 4.919902 47 H 6.779517 7.936382 8.091956 7.127333 5.814933 48 H 7.831841 8.934886 8.934865 7.822090 6.539879 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614246 6.433241 7.194577 7.204487 33 H 3.176302 3.711923 4.125842 4.112282 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340558 9.143421 10.514068 11.166305 10.527647 38 H 10.055261 10.628567 12.014130 12.850195 12.390105 39 H 8.143803 8.172696 9.454050 10.591840 10.577463 40 H 5.892830 6.116302 7.454059 8.466906 8.313159 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324182 3.653340 4.731684 5.436129 5.219461 47 H 4.007231 4.726327 5.636805 5.956642 5.402030 48 H 2.666371 3.192233 3.926184 4.231807 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044019 4.993955 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861265 8.764082 8.543508 5.214777 5.207965 37 H 9.150605 8.408780 9.278389 5.630674 6.818237 38 H 11.044602 9.160857 10.911462 7.021568 8.942622 39 H 9.440491 7.428005 9.520421 5.018699 8.083994 40 H 7.126388 6.498642 7.599731 2.751431 5.630540 41 H 3.369672 5.279328 4.275077 3.172779 4.523959 42 H 3.390752 7.975449 4.879349 6.933501 6.066877 43 H 2.136528 7.992426 4.119447 6.556798 4.579390 44 H 2.813770 5.156423 2.672527 3.645167 2.555726 45 H 4.109714 4.603861 3.784599 2.558796 3.023242 46 H 4.246727 7.427925 6.272345 2.645036 3.063049 47 H 4.425813 8.602359 6.839905 3.872949 2.511967 48 H 3.061890 7.887105 5.750254 3.740993 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312121 0.000000 38 H 4.712111 2.456400 0.000000 39 H 6.303040 4.960268 4.307108 0.000000 40 H 4.764311 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803405 10.084935 7.322891 5.424669 42 H 11.096203 12.249345 13.921513 11.566323 9.484682 43 H 9.735217 11.177704 13.144222 11.542900 9.235260 44 H 6.029991 7.106907 9.060887 8.306009 6.113345 45 H 4.832894 5.529003 7.345013 6.678320 4.606761 46 H 5.806811 6.876040 8.452962 6.377216 4.041436 47 H 5.372153 6.964950 8.865021 7.546030 5.158683 48 H 6.702963 8.111828 9.923885 8.087063 5.702575 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410882 47 H 4.896053 6.869612 5.980936 4.904251 4.824943 48 H 3.557452 5.127822 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525100871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000018 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2797 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 0.000000783 0.000000416 2 9 0.000000347 0.000001138 0.000000684 3 9 -0.000000505 0.000000264 -0.000000157 4 8 -0.000000157 -0.000000069 -0.000000111 5 7 0.000000824 -0.000000230 0.000000387 6 7 0.000000668 -0.000000538 0.000000122 7 7 0.000001225 -0.000000535 0.000000301 8 7 -0.000000110 0.000000056 -0.000000031 9 7 -0.000000390 -0.000002110 -0.000001181 10 6 0.000001028 -0.000000869 0.000000170 11 6 0.000000834 -0.000000219 0.000000476 12 6 0.000000610 0.000000260 0.000000340 13 6 -0.000000000 0.000000310 0.000000199 14 6 -0.000000193 0.000000647 0.000000175 15 6 -0.000000742 0.000000877 0.000000016 16 6 -0.000000277 0.000000501 0.000000177 17 6 0.000000000 0.000000350 0.000000117 18 6 -0.000000114 -0.000000017 -0.000000083 19 6 -0.000000293 -0.000001770 -0.000000943 20 6 -0.000000191 -0.000000444 -0.000000393 21 6 -0.000000025 -0.000000625 -0.000000286 22 6 -0.000000176 -0.000001002 -0.000000480 23 6 -0.000000251 -0.000001339 -0.000000772 24 6 -0.000000451 -0.000001145 -0.000000856 25 6 -0.000000444 -0.000000702 -0.000000581 26 6 -0.000000020 0.000000508 0.000000202 27 6 -0.000000256 0.000000292 0.000000026 28 6 -0.000000346 0.000000526 0.000000019 29 6 -0.000000137 0.000000864 0.000000326 30 6 0.000000037 0.000001095 0.000000592 31 6 0.000000062 0.000000944 0.000000442 32 1 0.000001124 -0.000001211 0.000000044 33 1 0.000000990 0.000000195 0.000000603 34 1 -0.000000177 -0.000000147 -0.000000179 35 1 -0.000000035 0.000000995 0.000000437 36 1 0.000000020 0.000000362 0.000000176 37 1 0.000000177 -0.000000444 -0.000000091 38 1 0.000000057 -0.000001169 -0.000000487 39 1 -0.000000624 -0.000001366 -0.000000989 40 1 -0.000000521 -0.000000622 -0.000000559 41 1 -0.000000389 -0.000000000 -0.000000189 42 1 -0.000000213 0.000001017 0.000000354 43 1 0.000000183 0.000001410 0.000000742 44 1 0.000000688 0.000000477 0.000000640 45 1 0.000000576 0.000000065 0.000000314 46 1 -0.000000850 0.000000547 -0.000000207 47 1 -0.000000851 0.000001081 0.000000030 48 1 -0.000000757 0.000001007 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000033 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.64D-11 DEPred=-1.19D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.49474816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 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 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.102458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392324 9.343748 -0.040616 4 8 0 1.083738 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090259 6 7 0 2.126699 10.941881 5.936928 7 7 0 2.679303 12.653605 4.564463 8 7 0 -0.489482 7.380062 6.492419 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039812 11.829187 5.581827 11 6 0 1.457617 12.233500 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183066 14 6 0 -1.352617 8.344858 4.380030 15 6 0 -1.370228 7.119803 3.456187 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681233 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362370 10.063644 22 6 0 0.819964 5.786411 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265795 5.345150 9.011982 25 6 0 1.325330 5.920520 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975298 28 6 0 1.303900 9.708458 0.660225 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886354 6.081051 33 1 0 0.798226 12.634425 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210777 8.980023 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020745 6.775662 10.485742 38 1 0 0.630750 5.739044 11.979690 39 1 0 3.190676 4.948092 8.607399 40 1 0 1.513773 5.969365 7.105201 41 1 0 1.961273 8.671028 2.422527 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087659 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490832 6.496991 3.635825 47 1 0 -2.265877 6.520285 3.637772 48 1 0 -1.371853 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609920 2.853083 0.000000 6 N 5.940216 5.185096 6.193192 3.086294 1.350518 7 N 7.633311 5.323910 5.678403 4.517542 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349135 12.699268 13.139699 9.010129 10.180068 10 C 7.220188 5.842970 6.181304 4.074875 2.083277 11 C 6.595772 4.016531 5.282754 3.829009 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180424 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055294 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764583 10.225696 11.202767 6.762264 8.013315 24 C 6.297177 9.316243 9.897188 5.605874 7.153521 25 C 4.981851 7.996982 8.961043 4.468041 6.129968 26 C 5.268146 2.374805 3.627136 2.359971 3.017736 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008384 6.917923 6.820401 4.797002 3.125481 33 H 6.775811 3.409992 5.106992 4.323294 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851777 37 H 4.423350 8.746777 11.359944 6.573353 7.305108 38 H 6.769946 10.822343 12.672206 7.978553 8.813852 39 H 7.122434 9.754828 9.733824 5.794085 7.481615 40 H 4.926479 7.376921 7.951165 3.621227 5.634033 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124656 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150132 2.316543 6.160256 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720714 2.044752 46 H 4.208345 4.651577 5.471091 2.631255 5.190633 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882059 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454158 6.447361 0.000000 9 N 9.196288 11.292782 7.632421 0.000000 10 C 1.321811 1.358183 5.751504 9.978776 0.000000 11 C 2.203509 1.322465 5.677495 11.358537 2.087324 12 C 2.435165 3.603378 3.376508 10.048971 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364850 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254927 7.380237 1.378678 6.862403 6.562653 19 C 8.263152 10.416510 6.486573 1.163234 9.130081 20 C 5.645785 7.885271 2.462908 5.393073 6.872467 21 C 6.558010 8.809344 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209292 9.425718 5.089825 2.592202 8.194205 24 C 6.387385 8.565333 4.252131 3.510752 7.376164 25 C 5.554348 7.757600 2.871243 4.833405 6.675298 26 C 4.022041 4.382243 4.426712 11.344535 4.658222 27 C 4.395703 4.503182 5.181387 11.507768 4.786475 28 C 5.481052 5.080226 6.530860 12.820561 5.633210 29 C 6.173688 5.529227 7.207712 13.914083 6.303712 30 C 5.914338 5.426694 6.690327 13.789428 6.206296 31 C 4.907500 4.872136 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372868 9.687440 1.081956 33 H 3.232378 2.149389 6.170391 12.301045 3.147187 34 H 3.264262 5.060662 1.905896 8.162667 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933561 3.350827 7.717501 8.209984 37 H 6.924990 9.127000 4.073595 5.635910 8.128629 38 H 8.113097 10.343758 5.835924 3.493380 9.155658 39 H 6.647478 8.716752 4.891951 3.494457 7.518398 40 H 5.144556 7.245197 2.525590 5.647239 6.243955 41 H 4.187500 4.578687 4.923090 10.697835 4.595475 42 H 7.121472 6.255965 8.280706 14.914973 7.129205 43 H 6.711350 6.091835 7.452587 14.704124 6.973324 44 H 3.263085 3.954706 4.085544 10.978412 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638043 6.684660 47 H 6.643143 7.932918 3.470419 10.546633 7.753330 48 H 6.086301 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672451 18 C 6.681891 4.387862 4.269907 3.670713 4.346585 19 C 10.396057 8.971872 8.927514 8.919752 9.263270 20 C 7.401562 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270440 7.492064 7.594614 7.344522 7.885112 23 C 9.277128 7.683344 7.628588 7.543235 7.934190 24 C 8.395074 6.839676 6.597507 6.598949 6.872912 25 C 7.416415 5.641236 5.342347 5.236996 5.562469 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753816 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602582 4.874223 5.926039 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131756 5.747487 5.876878 4.951727 5.671580 37 H 8.626666 6.565145 6.820541 6.312863 7.046646 38 H 10.105415 8.352803 8.556155 8.275195 8.863438 39 H 8.648214 7.296803 6.938593 7.074615 7.214788 40 H 6.871261 5.155275 4.626786 4.613645 4.791271 41 H 4.049903 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959113 7.076874 8.932389 7.177178 33 H 5.731348 7.622700 7.225768 11.308413 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741358 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883570 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787879 8.672032 13.626735 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927570 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706803 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711697 27 C 8.697512 9.604563 9.358080 8.135707 7.051841 28 C 10.080754 10.987748 10.716411 9.471829 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376821 30 C 10.332229 11.439086 11.456815 10.361070 9.131153 31 C 8.978952 10.109836 10.189425 9.146392 7.884613 32 H 7.953403 8.405619 8.137961 7.374161 6.863344 33 H 9.106164 10.073651 10.139020 9.241064 8.182262 34 H 5.102334 5.998090 5.845656 4.729263 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246787 9.039206 8.661635 7.387497 6.404962 42 H 11.923434 12.918995 12.744598 11.533582 10.414948 43 H 11.065223 12.224277 12.324731 11.274516 10.011877 44 H 7.094931 8.253670 8.566948 7.790831 6.554467 45 H 5.426275 6.526775 6.825526 6.107150 4.917431 46 H 6.440459 7.428090 7.307356 6.150511 4.919917 47 H 6.779507 7.936377 8.091962 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626029 5.614258 6.433257 7.194594 7.204501 33 H 3.176286 3.711897 4.125816 4.112263 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340581 9.143442 10.514089 11.166327 10.527670 38 H 10.055277 10.628582 12.014145 12.850211 12.390121 39 H 8.143779 8.172670 9.454025 10.591816 10.577441 40 H 5.892802 6.116272 7.454032 8.466881 8.313135 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490851 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731679 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926183 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044010 4.993939 0.000000 35 H 2.835623 7.123659 4.774170 3.473888 0.000000 36 H 7.861269 8.764081 8.543528 5.214779 5.207965 37 H 9.150629 8.408826 9.278443 5.630694 6.818245 38 H 11.044618 9.160884 10.911497 7.021581 8.942626 39 H 9.440469 7.427900 9.520352 5.018676 8.083987 40 H 7.126364 6.498543 7.599661 2.751394 5.630533 41 H 3.369672 5.279337 4.275048 3.172778 4.523959 42 H 3.390752 7.975468 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764322 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084949 7.322864 5.424637 42 H 11.096204 12.249366 13.921528 11.566300 9.484658 43 H 9.735222 11.177728 13.144238 11.542878 9.235238 44 H 6.030008 7.106953 9.060918 8.305975 6.113306 45 H 4.832905 5.529050 7.345044 6.678283 4.606714 46 H 5.806806 6.876033 8.452959 6.377236 4.041461 47 H 5.372143 6.964931 8.865009 7.546055 5.158715 48 H 6.702957 8.111825 9.923883 8.087076 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527993259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3170 1679. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2463 2216. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000047 0.000000794 0.000000333 2 9 0.000000295 0.000001142 0.000000716 3 9 -0.000000544 0.000000290 -0.000000143 4 8 -0.000000166 -0.000000065 -0.000000133 5 7 0.000000580 -0.000000065 0.000000183 6 7 0.000001064 -0.000000780 0.000000327 7 7 0.000000895 -0.000000695 0.000000418 8 7 -0.000000217 0.000000079 -0.000000112 9 7 -0.000000437 -0.000002078 -0.000001219 10 6 0.000001011 -0.000000713 0.000000058 11 6 0.000001262 0.000000057 0.000000379 12 6 0.000000398 0.000000047 0.000000391 13 6 0.000000062 0.000000320 0.000000141 14 6 -0.000000213 0.000000704 0.000000254 15 6 -0.000000676 0.000000819 0.000000006 16 6 -0.000000165 0.000000542 0.000000064 17 6 -0.000000016 0.000000339 0.000000148 18 6 -0.000000172 -0.000000046 0.000000055 19 6 -0.000000197 -0.000001853 -0.000000865 20 6 -0.000000179 -0.000000468 -0.000000255 21 6 0.000000001 -0.000000600 -0.000000331 22 6 -0.000000096 -0.000001005 -0.000000512 23 6 -0.000000407 -0.000001249 -0.000000822 24 6 -0.000000465 -0.000001175 -0.000000870 25 6 -0.000000412 -0.000000766 -0.000000547 26 6 -0.000000048 0.000000541 0.000000237 27 6 -0.000000238 0.000000322 -0.000000033 28 6 -0.000000289 0.000000466 0.000000082 29 6 -0.000000175 0.000000890 0.000000323 30 6 0.000000072 0.000001104 0.000000483 31 6 0.000000122 0.000000923 0.000000508 32 1 0.000001060 -0.000001226 0.000000032 33 1 0.000000962 0.000000136 0.000000644 34 1 -0.000000189 -0.000000152 -0.000000153 35 1 -0.000000049 0.000000977 0.000000428 36 1 0.000000081 0.000000352 0.000000200 37 1 0.000000186 -0.000000381 -0.000000099 38 1 0.000000095 -0.000001143 -0.000000483 39 1 -0.000000638 -0.000001409 -0.000000974 40 1 -0.000000558 -0.000000639 -0.000000603 41 1 -0.000000376 0.000000008 -0.000000211 42 1 -0.000000212 0.000001012 0.000000359 43 1 0.000000174 0.000001407 0.000000752 44 1 0.000000689 0.000000511 0.000000560 45 1 0.000000580 0.000000064 0.000000398 46 1 -0.000000881 0.000000548 -0.000000223 47 1 -0.000000865 0.000001090 0.000000041 48 1 -0.000000759 0.000001022 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000047 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 1.82D-11 DEPred=-1.10D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.16151279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12909 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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 0.000032 0.000004 NO Predicted change in Energy=-1.728898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979821 6.699717 2 9 0 -1.992312 10.817538 2.789941 3 9 0 2.392338 9.343763 -0.040609 4 8 0 1.083744 8.428031 4.481596 5 7 0 1.110669 11.215309 5.090258 6 7 0 2.126699 10.941890 5.936913 7 7 0 2.679268 12.653641 4.564467 8 7 0 -0.489480 7.380054 6.492416 9 7 0 3.766417 4.199163 11.971751 10 6 0 3.039797 11.829213 5.581816 11 6 0 1.457585 12.233524 4.281794 12 6 0 -0.109583 10.439129 5.114535 13 6 0 -0.053055 9.196328 4.183066 14 6 0 -1.352610 8.344851 4.380027 15 6 0 -1.370213 7.119794 3.456185 16 6 0 -1.475513 7.895919 5.810561 17 6 0 -2.183667 7.277729 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981140 4.681211 11.261764 20 6 0 0.123521 6.433289 8.681887 21 6 0 -0.110640 6.362416 10.063651 22 6 0 0.819984 5.786452 10.912741 23 6 0 2.016237 5.273095 10.389648 24 6 0 2.265767 5.345087 9.011974 25 6 0 1.325306 5.920464 8.171765 26 6 0 0.072419 9.645730 2.731197 27 6 0 1.188947 9.284089 1.975301 28 6 0 1.303911 9.708466 0.660229 29 6 0 0.340402 10.492301 0.044443 30 6 0 -0.778135 10.860160 0.785752 31 6 0 -0.890999 10.436035 2.100111 32 1 0 3.997996 11.886386 6.081031 33 1 0 0.798181 12.634451 3.524747 34 1 0 0.897264 7.979433 5.330464 35 1 0 -2.210773 8.980011 4.144357 36 1 0 -2.733858 7.070156 8.961175 37 1 0 -1.020700 6.775753 10.485752 38 1 0 0.630789 5.739122 11.979701 39 1 0 3.190627 4.947986 8.607386 40 1 0 1.513730 5.969273 7.105189 41 1 0 1.961284 8.671038 2.422531 42 1 0 0.463683 10.805045 -0.986289 43 1 0 -1.564406 11.471542 0.356838 44 1 0 -0.941934 11.087648 4.836919 45 1 0 -0.251066 10.115323 6.147009 46 1 0 -0.490816 6.496985 3.635829 47 1 0 -2.265861 6.520273 3.637767 48 1 0 -1.371834 7.427830 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928090 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638670 4.246594 4.795970 0.000000 5 N 5.447369 3.883062 5.609916 2.853089 0.000000 6 N 5.940213 5.185089 6.193170 3.086291 1.350519 7 N 7.633296 5.323897 5.678411 4.517560 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385853 9 N 9.349134 12.699272 13.139704 9.010133 10.180091 10 C 7.220181 5.842959 6.181289 4.074883 2.083277 11 C 6.595752 4.016519 5.282769 3.829028 1.345632 12 C 4.088669 3.015228 5.833948 2.422634 1.446396 13 C 4.036794 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715516 3.808438 5.597356 2.963925 5.059468 16 C 1.737146 4.234039 7.161893 2.932419 4.269136 17 C 1.714592 6.346909 9.525773 4.976480 5.928269 18 C 2.543190 6.359241 8.774849 4.071425 5.348608 19 C 8.188743 11.582811 12.240495 7.975553 9.180446 20 C 3.982807 7.642867 9.471026 4.747996 6.061516 21 C 4.699173 8.734739 10.828176 6.070638 7.055268 22 C 6.073736 9.959956 11.623366 6.957524 7.966072 23 C 6.764582 10.225697 11.202770 6.762266 8.013333 24 C 6.297175 9.316257 9.897206 5.605893 7.153573 25 C 4.981848 7.996996 8.961061 4.468063 6.130020 26 C 5.268141 2.374805 3.627136 2.359971 3.017733 27 C 6.424996 3.624294 2.348533 2.650550 3.665882 28 C 7.595487 4.078087 1.344938 4.036190 4.683276 29 C 7.844371 3.617332 2.353043 4.949958 5.155220 30 C 6.932234 2.343675 3.610296 4.800116 4.714073 31 C 5.611852 1.354363 4.068912 3.688246 3.681701 32 H 8.008382 6.917911 6.820377 4.797007 3.125481 33 H 6.775784 3.409980 5.107028 4.323318 2.135986 34 H 4.098260 4.781082 5.739779 0.978055 3.251790 35 H 2.846023 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257885 10.605626 6.040243 6.851765 37 H 4.423353 8.746746 11.359920 6.573324 7.305049 38 H 6.769948 10.822323 12.672188 7.978533 8.813815 39 H 7.122430 9.754853 9.733855 5.794118 7.481694 40 H 4.926473 7.376949 7.951199 3.621273 5.634120 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124649 43 H 7.374773 2.555546 4.510125 5.769686 5.443064 44 H 4.150108 2.316543 6.160258 3.362021 2.072114 45 H 3.497708 3.846421 6.772704 2.720712 2.044753 46 H 4.208353 4.651580 5.471098 2.631254 5.190636 47 H 3.463423 4.388636 6.572775 3.946066 5.962721 48 H 4.611396 3.467152 4.882060 3.366138 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454172 6.447377 0.000000 9 N 9.196321 11.292828 7.632420 0.000000 10 C 1.321811 1.358183 5.751522 9.978823 0.000000 11 C 2.203509 1.322465 5.677507 11.358570 2.087323 12 C 2.435166 3.603378 3.376510 10.048979 3.474087 13 C 3.297620 4.423129 2.970255 10.011176 4.295849 14 C 4.612386 5.903875 2.477502 10.051142 5.733962 15 C 5.743764 6.946225 3.172085 10.364841 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992591 17 C 6.040682 8.045461 2.306748 7.760498 7.356299 18 C 5.254937 7.380244 1.378678 6.862403 6.562665 19 C 8.263183 10.416551 6.486573 1.163234 9.130125 20 C 5.645802 7.885288 2.462908 5.393072 6.872489 21 C 6.557990 8.809320 3.732670 4.832399 7.739377 22 C 7.283194 9.534978 4.877862 3.510335 8.358307 23 C 7.209320 9.425753 5.089824 2.592202 8.194243 24 C 6.387451 8.565410 4.252134 3.510752 7.376245 25 C 5.554414 7.757673 2.871247 4.833405 6.675375 26 C 4.022029 4.382245 4.426713 11.344539 4.658214 27 C 4.395685 4.503189 5.181389 11.507773 4.786465 28 C 5.481032 5.080229 6.530862 12.820565 5.633195 29 C 6.173669 5.529222 7.207713 13.914088 6.303694 30 C 5.914322 5.426684 6.690327 13.789432 6.206279 31 C 4.907488 4.872128 5.365872 12.571372 5.432713 32 H 2.101094 2.151207 6.372888 9.687498 1.081956 33 H 3.232378 2.149389 6.170399 12.301073 3.147187 34 H 3.264268 5.060683 1.905898 8.162670 4.412985 35 H 5.086835 6.130624 3.322062 10.947667 6.144325 36 H 6.910970 8.933548 3.350827 7.717497 8.209981 37 H 6.924937 9.126935 4.073587 5.635912 8.128572 38 H 8.113065 10.343720 5.835920 3.493380 9.155625 39 H 6.647575 8.716868 4.891956 3.494457 7.518517 40 H 5.144660 7.245311 2.525597 5.647240 6.244073 41 H 4.187483 4.578702 4.923093 10.697839 4.595469 42 H 7.121452 6.255958 8.280707 14.914977 7.129185 43 H 6.711335 6.091820 7.452587 14.704128 6.973307 44 H 3.263088 3.954702 4.085541 10.978417 4.118127 45 H 2.526088 4.187405 2.767281 9.223272 3.753218 46 H 5.648323 6.986860 2.989967 9.638030 6.684666 47 H 6.643143 7.932924 3.470414 10.546622 7.753333 48 H 6.086294 6.954979 4.179103 11.326740 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393573 1.554151 0.000000 14 C 4.798815 2.543741 1.566094 0.000000 15 C 5.901551 3.918838 2.564226 1.534456 0.000000 16 C 5.454815 2.969534 2.522536 1.504352 2.481239 17 C 7.214742 4.789585 4.817585 3.915574 4.672457 18 C 6.681892 4.387856 4.269905 3.670712 4.346585 19 C 10.396087 8.971879 8.927518 8.919751 9.263261 20 C 7.401572 5.369087 5.282513 4.933460 5.478183 21 C 8.388033 6.411968 6.528066 6.146228 6.768954 22 C 9.270422 7.492043 7.594602 7.344517 7.885112 23 C 9.277152 7.683349 7.628590 7.543233 7.934182 24 C 8.395136 6.839706 6.597525 6.598952 6.872897 25 C 7.416474 5.641267 5.342366 5.236999 5.562455 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753830 3.588186 2.534659 3.622759 3.664217 28 C 4.417608 4.729975 3.809727 4.770057 4.655054 29 C 4.715410 5.090298 4.354601 5.125926 5.093131 30 C 4.371142 4.400294 3.851730 4.424434 4.633801 31 C 3.675126 3.114060 2.564708 3.127963 3.614698 32 H 3.132323 4.461040 5.220124 6.638138 7.643813 33 H 1.081054 2.858479 3.602594 4.874226 5.926051 34 H 4.417121 2.666547 1.923658 2.469574 3.064857 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131738 5.747473 5.876873 4.951728 5.671587 37 H 8.626601 6.565092 6.820511 6.312853 7.046654 38 H 10.105376 8.352768 8.556134 8.275189 8.863441 39 H 8.648308 7.296852 6.938622 7.074621 7.214768 40 H 6.871357 5.155334 4.626824 4.613652 4.791247 41 H 4.049923 3.829036 2.726348 3.862652 3.817548 42 H 5.548071 6.138614 5.438495 6.176473 6.056387 43 H 5.011818 5.081148 4.701149 5.099716 5.346155 44 H 2.716410 1.091080 2.189686 2.810755 4.222998 45 H 3.299286 1.091271 2.177346 2.733167 4.179260 46 H 6.092735 4.227577 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028468 2.502826 3.717664 1.403255 22 C 5.979247 4.406238 3.774358 2.452339 2.424906 23 C 6.327682 5.206756 4.270213 1.428968 2.800870 24 C 5.545535 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764145 2.486930 3.718283 1.402677 26 C 3.865284 6.247858 5.755889 10.289688 6.762625 27 C 4.871917 7.235854 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992587 8.553127 12.906220 9.546101 30 C 5.875523 8.224667 7.967875 12.730215 9.097204 31 C 4.534455 6.863057 6.616152 11.491185 7.769878 32 H 6.779106 7.959118 7.076890 8.932442 7.177205 33 H 5.731345 7.622680 7.225764 11.308438 8.093557 34 H 2.422300 4.171968 3.156872 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828979 2.741366 2.729879 4.583014 2.163435 38 H 6.866336 5.069032 4.648033 2.675586 3.408045 39 H 6.187519 5.883565 4.634031 2.675963 3.408639 40 H 3.784653 4.035361 2.687912 4.592332 2.152666 41 H 4.887855 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059208 9.629357 13.923136 10.616100 43 H 6.521969 8.787874 8.672029 13.626737 9.876210 44 H 3.379322 5.139135 5.008468 9.884916 6.130418 45 H 2.556994 3.927557 3.540468 8.132493 4.485899 46 H 2.766967 4.795898 4.187356 8.573587 5.083716 47 H 2.690369 4.482042 4.395356 9.436021 5.582101 48 H 3.436368 5.706808 5.403095 10.241334 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790751 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036077 9.076924 9.030517 7.921771 6.711715 27 C 8.697499 9.604552 9.358083 8.135725 7.051860 28 C 10.080741 10.987738 10.716414 9.471846 8.412644 29 C 10.846377 11.853055 11.707766 10.517482 9.376837 30 C 10.332215 11.439074 11.456817 10.361086 9.131169 31 C 8.978936 10.109824 10.189426 9.146407 7.884629 32 H 7.953389 8.405616 8.138008 7.374254 6.863430 33 H 9.106132 10.073630 10.139038 9.241119 8.182314 34 H 5.102320 5.998080 5.845658 4.729280 3.534906 35 H 6.804440 8.074363 8.403125 7.546242 6.171280 36 H 2.932171 4.252800 5.275734 5.289111 4.292059 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246775 9.039196 8.661639 7.387517 6.404983 42 H 11.923421 12.918984 12.744601 11.533599 10.414964 43 H 11.065207 12.224265 12.324732 11.274530 10.011892 44 H 7.094899 8.253645 8.566949 7.790856 6.554492 45 H 5.426243 6.526751 6.825527 6.107177 4.917461 46 H 6.440461 7.428089 7.307346 6.150492 4.919897 47 H 6.779519 7.936383 8.091954 7.127328 5.814928 48 H 7.831841 8.934885 8.934863 7.822086 6.539876 26 27 28 29 30 26 C 0.000000 27 C 1.395993 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626018 5.614242 6.433235 7.194571 7.204481 33 H 3.176304 3.711928 4.125847 4.112285 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002278 5.060119 4.107023 36 H 7.302151 8.312179 9.600519 10.033457 9.220983 37 H 8.340552 9.143416 10.514063 11.166300 10.527641 38 H 10.055257 10.628563 12.014126 12.850191 12.390101 39 H 8.143808 8.172702 9.454055 10.591845 10.577468 40 H 5.892836 6.116309 7.454066 8.466912 8.313165 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938694 4.996663 4.060854 45 H 3.463082 4.490850 5.717363 6.142740 5.438352 46 H 3.324183 3.653341 4.731686 5.436131 5.219463 47 H 4.007232 4.726327 5.636806 5.956642 5.402031 48 H 2.666371 3.192234 3.926185 4.231808 3.842450 31 32 33 34 35 31 C 0.000000 32 H 6.469429 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044023 4.993959 0.000000 35 H 2.835621 7.123660 4.774165 3.473888 0.000000 36 H 7.861264 8.764084 8.543502 5.214777 5.207965 37 H 9.150599 8.408772 9.278376 5.630669 6.818235 38 H 11.044598 9.160854 10.911454 7.021564 8.942621 39 H 9.440497 7.428035 9.520439 5.018705 8.083995 40 H 7.126394 6.498669 7.599749 2.751440 5.630541 41 H 3.369672 5.279325 4.275083 3.172779 4.523959 42 H 3.390752 7.975442 4.879351 6.933501 6.066876 43 H 2.136528 7.992421 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672526 3.645167 2.555725 45 H 4.109715 4.603862 3.784599 2.558796 3.023243 46 H 4.246727 7.427926 6.272348 2.645034 3.063049 47 H 4.425813 8.602361 6.839905 3.872948 2.511967 48 H 3.061891 7.887104 5.750255 3.740992 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312125 0.000000 38 H 4.712113 2.456401 0.000000 39 H 6.303039 4.960268 4.307108 0.000000 40 H 4.764308 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803400 10.084932 7.322897 5.424677 42 H 11.096202 12.249339 13.921509 11.566328 9.484688 43 H 9.735216 11.177699 13.144218 11.542905 9.235265 44 H 6.029986 7.106895 9.060879 8.306018 6.113354 45 H 4.832890 5.528992 7.345005 6.678329 4.606772 46 H 5.806813 6.876041 8.452962 6.377209 4.041428 47 H 5.372156 6.964955 8.865024 7.546023 5.158674 48 H 6.702964 8.111829 9.923885 8.087058 5.702570 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539380 0.000000 45 H 4.566420 7.202120 6.090179 1.771737 0.000000 46 H 3.494480 6.390182 6.053973 4.766583 4.410882 47 H 4.896054 6.869613 5.980936 4.904250 4.824943 48 H 3.557452 5.127823 4.538187 4.413580 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524175625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000021 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2098 282. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2422 1733. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000013 0.000000787 0.000000435 2 9 0.000000358 0.000001135 0.000000680 3 9 -0.000000496 0.000000259 -0.000000163 4 8 -0.000000160 -0.000000070 -0.000000099 5 7 0.000000872 -0.000000281 0.000000451 6 7 0.000000578 -0.000000476 0.000000031 7 7 0.000001334 -0.000000483 0.000000296 8 7 -0.000000103 0.000000056 -0.000000021 9 7 -0.000000379 -0.000002116 -0.000001172 10 6 0.000001021 -0.000000919 0.000000211 11 6 0.000000711 -0.000000310 0.000000503 12 6 0.000000672 0.000000320 0.000000339 13 6 -0.000000005 0.000000326 0.000000211 14 6 -0.000000192 0.000000642 0.000000161 15 6 -0.000000751 0.000000881 0.000000012 16 6 -0.000000244 0.000000474 0.000000236 17 6 -0.000000003 0.000000351 0.000000116 18 6 -0.000000102 0.000000003 -0.000000165 19 6 -0.000000390 -0.000001707 -0.000001031 20 6 -0.000000178 -0.000000448 -0.000000398 21 6 -0.000000018 -0.000000634 -0.000000287 22 6 -0.000000114 -0.000001035 -0.000000482 23 6 -0.000000230 -0.000001350 -0.000000763 24 6 -0.000000449 -0.000001151 -0.000000783 25 6 -0.000000447 -0.000000696 -0.000000573 26 6 -0.000000029 0.000000507 0.000000188 27 6 -0.000000267 0.000000291 0.000000040 28 6 -0.000000351 0.000000533 0.000000011 29 6 -0.000000139 0.000000863 0.000000326 30 6 0.000000033 0.000001092 0.000000608 31 6 0.000000068 0.000000936 0.000000439 32 1 0.000001144 -0.000001207 0.000000050 33 1 0.000000976 0.000000219 0.000000574 34 1 -0.000000182 -0.000000143 -0.000000187 35 1 -0.000000033 0.000000997 0.000000436 36 1 0.000000008 0.000000364 0.000000176 37 1 0.000000171 -0.000000450 -0.000000087 38 1 0.000000055 -0.000001173 -0.000000496 39 1 -0.000000630 -0.000001356 -0.000000985 40 1 -0.000000516 -0.000000620 -0.000000550 41 1 -0.000000391 -0.000000001 -0.000000187 42 1 -0.000000212 0.000001017 0.000000351 43 1 0.000000184 0.000001410 0.000000740 44 1 0.000000692 0.000000467 0.000000652 45 1 0.000000578 0.000000069 0.000000285 46 1 -0.000000847 0.000000546 -0.000000205 47 1 -0.000000851 0.000001077 0.000000028 48 1 -0.000000758 0.000001003 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000046 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= 3.68D-11 DEPred=-1.73D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.41606272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 -0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07539 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00077 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.918986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343747 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110681 11.215301 5.090259 6 7 0 2.126698 10.941880 5.936930 7 7 0 2.679306 12.653602 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766431 4.199192 11.971754 10 6 0 3.039812 11.829185 5.581828 11 6 0 1.457619 12.233498 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119804 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681235 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110665 6.362368 10.063644 22 6 0 0.819963 5.786409 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265797 5.345154 9.011982 25 6 0 1.325331 5.920523 8.171773 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492296 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081052 33 1 0 0.798229 12.634423 3.524724 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020748 6.775657 10.485742 38 1 0 0.630748 5.739040 11.979690 39 1 0 3.190678 4.948097 8.607399 40 1 0 1.513776 5.969370 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609921 2.853082 0.000000 6 N 5.940215 5.185097 6.193193 3.086295 1.350519 7 N 7.633311 5.323911 5.678402 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180067 10 C 7.220187 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829007 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059466 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471023 4.747995 6.061508 21 C 4.699171 8.734756 10.828188 6.070654 7.055296 22 C 6.073735 9.959970 11.623376 6.957536 7.966090 23 C 6.764584 10.225696 11.202766 6.762264 8.013314 24 C 6.297178 9.316242 9.897187 5.605873 7.153518 25 C 4.981851 7.996981 8.961042 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820403 4.797002 3.125481 33 H 6.775812 3.409993 5.106989 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746779 11.359945 6.573354 7.305111 38 H 6.769945 10.822345 12.672207 7.978554 8.813854 39 H 7.122434 9.754827 9.733822 5.794084 7.481611 40 H 4.926479 7.376920 7.951163 3.621224 5.634028 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160256 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720714 2.044752 46 H 4.208344 4.651577 5.471091 2.631255 5.190632 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292779 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203509 1.322465 5.677494 11.358535 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743767 6.946217 3.172090 10.364851 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040679 8.045469 2.306748 7.760500 7.356298 18 C 5.254926 7.380236 1.378678 6.862403 6.562652 19 C 8.263150 10.416507 6.486573 1.163234 9.130078 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510336 8.358315 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387382 8.565328 4.252131 3.510752 7.376159 25 C 5.554344 7.757596 2.871243 4.833405 6.675294 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395705 4.503181 5.181387 11.507768 4.786476 28 C 5.481053 5.080226 6.530860 12.820560 5.633211 29 C 6.173689 5.529227 7.207712 13.914083 6.303713 30 C 5.914339 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372866 9.687436 1.081956 33 H 3.232378 2.149389 6.170390 12.301043 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924992 9.127003 4.073595 5.635910 8.128632 38 H 8.113099 10.343760 5.835925 3.493380 9.155659 39 H 6.647473 8.716745 4.891951 3.494457 7.518392 40 H 5.144550 7.245190 2.525589 5.647239 6.243949 41 H 4.187501 4.578686 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711351 6.091836 7.452588 14.704124 6.973326 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986845 2.989974 9.638044 6.684660 47 H 6.643143 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789599 4.817589 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346585 19 C 10.396056 8.971872 8.927514 8.919752 9.263270 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388062 6.411998 6.528083 6.146234 6.768951 22 C 9.270440 7.492065 7.594615 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395071 6.839675 6.597506 6.598949 6.872912 25 C 7.416412 5.641234 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715406 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923657 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671579 37 H 8.626669 6.565148 6.820543 6.312864 7.046646 38 H 10.105417 8.352805 8.556156 8.275196 8.863437 39 H 8.648208 7.296800 6.938591 7.074615 7.214789 40 H 6.871255 5.155272 4.626784 4.613645 4.791272 41 H 4.049901 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788825 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518399 7.364812 28 C 6.126699 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076872 8.932385 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379332 5.139156 5.008480 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706802 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076937 9.030515 7.921753 6.711695 27 C 8.697513 9.604564 9.358080 8.135706 7.051839 28 C 10.080754 10.987749 10.716410 9.471828 8.412625 29 C 10.846391 11.853066 11.707764 10.517464 9.376819 30 C 10.332230 11.439087 11.456815 10.361069 9.131153 31 C 8.978953 10.109837 10.189424 9.146391 7.884612 32 H 7.953403 8.405618 8.137958 7.374156 6.863339 33 H 9.106165 10.073652 10.139018 9.241061 8.182259 34 H 5.102335 5.998091 5.845656 4.729262 3.534884 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387496 6.404961 42 H 11.923435 12.918995 12.744598 11.533581 10.414947 43 H 11.065223 12.224278 12.324731 11.274515 10.011876 44 H 7.094933 8.253671 8.566948 7.790830 6.554466 45 H 5.426277 6.526776 6.825525 6.107148 4.917429 46 H 6.440459 7.428090 7.307357 6.150512 4.919917 47 H 6.779507 7.936376 8.091962 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433259 7.194596 7.204503 33 H 3.176284 3.711894 4.125813 4.112261 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340582 9.143444 10.514090 11.166328 10.527671 38 H 10.055278 10.628583 12.014146 12.850212 12.390122 39 H 8.143777 8.172669 9.454023 10.591814 10.577439 40 H 5.892800 6.116270 7.454030 8.466879 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150630 8.408828 9.278447 5.630695 6.818246 38 H 11.044619 9.160885 10.911499 7.021582 8.942627 39 H 9.440468 7.427892 9.520347 5.018675 8.083987 40 H 7.126362 6.498536 7.599656 2.751391 5.630533 41 H 3.369672 5.279338 4.275045 3.172778 4.523959 42 H 3.390752 7.975470 4.879328 6.933501 6.066878 43 H 2.136528 7.992443 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272327 2.645040 3.063049 47 H 4.425813 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750241 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803426 10.084950 7.322862 5.424634 42 H 11.096204 12.249367 13.921529 11.566298 9.484656 43 H 9.735222 11.177729 13.144240 11.542877 9.235236 44 H 6.030008 7.106956 9.060920 8.305973 6.113304 45 H 4.832906 5.529053 7.345046 6.678281 4.606712 46 H 5.806806 6.876032 8.452959 6.377237 4.041462 47 H 5.372143 6.964930 8.865008 7.546057 5.158716 48 H 6.702957 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771736 0.000000 46 H 3.494473 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528293214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000023 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 3052 2485. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000041 0.000000819 0.000000298 2 9 0.000000294 0.000001144 0.000000713 3 9 -0.000000540 0.000000289 -0.000000151 4 8 -0.000000201 -0.000000055 -0.000000132 5 7 0.000000767 -0.000000007 0.000000233 6 7 0.000000934 -0.000000726 0.000000171 7 7 0.000000921 -0.000000517 0.000000266 8 7 -0.000000328 0.000000087 -0.000000040 9 7 -0.000000404 -0.000002098 -0.000001189 10 6 0.000000995 -0.000000916 0.000000260 11 6 0.000001078 -0.000000109 0.000000425 12 6 0.000000445 0.000000094 0.000000416 13 6 0.000000083 0.000000359 0.000000117 14 6 -0.000000221 0.000000721 0.000000228 15 6 -0.000000656 0.000000802 0.000000001 16 6 -0.000000019 0.000000499 0.000000096 17 6 0.000000031 0.000000312 0.000000190 18 6 -0.000000107 -0.000000024 -0.000000069 19 6 -0.000000329 -0.000001776 -0.000000983 20 6 -0.000000202 -0.000000468 -0.000000242 21 6 0.000000020 -0.000000609 -0.000000319 22 6 -0.000000021 -0.000001040 -0.000000533 23 6 -0.000000372 -0.000001267 -0.000000781 24 6 -0.000000482 -0.000001174 -0.000000808 25 6 -0.000000390 -0.000000785 -0.000000528 26 6 -0.000000048 0.000000532 0.000000242 27 6 -0.000000273 0.000000334 -0.000000008 28 6 -0.000000270 0.000000442 0.000000108 29 6 -0.000000186 0.000000904 0.000000306 30 6 0.000000058 0.000001112 0.000000482 31 6 0.000000160 0.000000892 0.000000539 32 1 0.000001109 -0.000001193 0.000000033 33 1 0.000001000 0.000000138 0.000000650 34 1 -0.000000178 -0.000000154 -0.000000157 35 1 -0.000000062 0.000000974 0.000000426 36 1 0.000000075 0.000000346 0.000000217 37 1 0.000000167 -0.000000381 -0.000000101 38 1 0.000000083 -0.000001149 -0.000000504 39 1 -0.000000651 -0.000001388 -0.000000973 40 1 -0.000000561 -0.000000624 -0.000000604 41 1 -0.000000374 0.000000011 -0.000000223 42 1 -0.000000210 0.000001012 0.000000354 43 1 0.000000173 0.000001408 0.000000751 44 1 0.000000689 0.000000498 0.000000553 45 1 0.000000572 0.000000065 0.000000379 46 1 -0.000000894 0.000000552 -0.000000226 47 1 -0.000000875 0.000001088 0.000000045 48 1 -0.000000761 0.000001025 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000033 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -7.28D-12 DEPred=-1.92D-11 R= 3.79D-01 Trust test= 3.79D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.14201834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.021003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979819 6.699718 2 9 0 -1.992311 10.817542 2.789942 3 9 0 2.392332 9.343757 -0.040612 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110673 11.215308 5.090258 6 7 0 2.126700 10.941888 5.936916 7 7 0 2.679279 12.653631 4.564464 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199169 11.971752 10 6 0 3.039802 11.829206 5.581818 11 6 0 1.457594 12.233517 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344853 4.380028 15 6 0 -1.370217 7.119797 3.456186 16 6 0 -1.475513 7.895922 5.810563 17 6 0 -2.183669 7.277726 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110648 6.362400 10.063649 22 6 0 0.819977 5.786436 10.912739 23 6 0 2.016238 5.273098 10.389649 24 6 0 2.265776 5.345108 9.011977 25 6 0 1.325314 5.920483 8.171768 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284087 1.975300 28 6 0 1.303907 9.708463 0.660227 29 6 0 0.340399 10.492299 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998000 11.886378 6.081035 33 1 0 0.798194 12.634444 3.524740 34 1 0 0.897263 7.979434 5.330464 35 1 0 -2.210774 8.980015 4.144359 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020716 6.775721 10.485749 38 1 0 0.630774 5.739093 11.979698 39 1 0 3.190643 4.948021 8.607391 40 1 0 1.513745 5.969304 7.105193 41 1 0 1.961281 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941930 11.087652 4.836918 45 1 0 -0.251066 10.115326 6.147009 46 1 0 -0.490821 6.496987 3.635828 47 1 0 -2.265866 6.520277 3.637769 48 1 0 -1.371840 7.427833 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928093 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447373 3.883063 5.609918 2.853087 0.000000 6 N 5.940215 5.185091 6.193176 3.086292 1.350519 7 N 7.633301 5.323900 5.678409 4.517555 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385851 9 N 9.349135 12.699271 13.139704 9.010132 10.180087 10 C 7.220184 5.842962 6.181294 4.074881 2.083277 11 C 6.595758 4.016522 5.282766 3.829023 1.345632 12 C 4.088674 3.015227 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715513 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346911 9.525773 4.976481 5.928273 18 C 2.543190 6.359242 8.774849 4.071425 5.348609 19 C 8.188743 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747996 6.061515 21 C 4.699172 8.734744 10.828181 6.070644 7.055279 22 C 6.073735 9.959961 11.623371 6.957529 7.966080 23 C 6.764583 10.225697 11.202770 6.762267 8.013330 24 C 6.297176 9.316252 9.897201 5.605888 7.153558 25 C 4.981849 7.996992 8.961056 4.468056 6.130004 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932235 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008384 6.917914 6.820385 4.797006 3.125481 33 H 6.775792 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257887 10.605625 6.040244 6.851770 37 H 4.423352 8.746757 11.359929 6.573335 7.305071 38 H 6.769947 10.822330 12.672196 7.978540 8.813831 39 H 7.122431 9.754845 9.733846 5.794108 7.481670 40 H 4.926475 7.376939 7.951188 3.621258 5.634091 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150115 2.316543 6.160258 3.362021 2.072114 45 H 3.497712 3.846420 6.772705 2.720713 2.044753 46 H 4.208350 4.651580 5.471096 2.631255 5.190635 47 H 3.463418 4.388636 6.572773 3.946066 5.962721 48 H 4.611393 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196314 11.292818 7.632421 0.000000 10 C 1.321811 1.358183 5.751517 9.978813 0.000000 11 C 2.203509 1.322465 5.677504 11.358563 2.087323 12 C 2.435166 3.603377 3.376510 10.048978 3.474087 13 C 3.297621 4.423127 2.970255 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743764 6.946223 3.172086 10.364843 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040683 8.045465 2.306748 7.760499 7.356300 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263177 10.416542 6.486573 1.163234 9.130115 20 C 5.645799 7.885285 2.462908 5.393072 6.872484 21 C 6.558000 8.809331 3.732671 4.832399 7.739388 22 C 7.283201 9.534987 4.877863 3.510335 8.358314 23 C 7.209314 9.425745 5.089824 2.592202 8.194235 24 C 6.387432 8.565388 4.252133 3.510752 7.376221 25 C 5.554394 7.757651 2.871246 4.833405 6.675352 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395691 4.503187 5.181388 11.507773 4.786468 28 C 5.481038 5.080229 6.530861 12.820565 5.633199 29 C 6.173674 5.529224 7.207713 13.914087 6.303699 30 C 5.914326 5.426687 6.690327 13.789432 6.206284 31 C 4.907491 4.872130 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372883 9.687485 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264266 5.060677 1.905897 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910971 8.933554 3.350827 7.717498 8.209984 37 H 6.924958 9.126960 4.073589 5.635911 8.128595 38 H 8.113080 10.343737 5.835922 3.493380 9.155641 39 H 6.647544 8.716833 4.891954 3.494457 7.518481 40 H 5.144626 7.245274 2.525595 5.647240 6.244035 41 H 4.187488 4.578699 4.923092 10.697839 4.595472 42 H 7.121458 6.255960 8.280707 14.914977 7.129191 43 H 6.711339 6.091823 7.452587 14.704128 6.973311 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526087 4.187405 2.767281 9.223271 3.753217 46 H 5.648324 6.986856 2.989969 9.638034 6.684664 47 H 6.643143 7.932922 3.470415 10.546624 7.753332 48 H 6.086296 6.954978 4.179104 11.326743 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481239 17 C 7.214747 4.789589 4.817586 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670712 4.346585 19 C 10.396080 8.971878 8.927517 8.919751 9.263264 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388045 6.411979 6.528072 6.146230 6.768953 22 C 9.270431 7.492051 7.594607 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934184 24 C 8.395118 6.839697 6.597519 6.598951 6.872902 25 C 7.416456 5.641257 5.342360 5.236998 5.562459 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417116 2.666546 1.923658 2.469574 3.064858 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626625 6.565111 6.820522 6.312857 7.046651 38 H 10.105392 8.352781 8.556142 8.275191 8.863439 39 H 8.648279 7.296836 6.938613 7.074619 7.214774 40 H 6.871326 5.155314 4.626811 4.613650 4.791255 41 H 4.049918 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227577 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028467 2.502826 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097204 31 C 4.534456 6.863058 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076887 8.932430 7.177199 33 H 5.731346 7.622686 7.225765 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741363 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787875 8.672030 13.626737 9.876211 44 H 3.379325 5.139142 5.008471 9.884916 6.130421 45 H 2.556995 3.927562 3.540471 8.132492 4.485901 46 H 2.766967 4.795896 4.187356 8.573590 5.083718 47 H 2.690369 4.482038 4.395355 9.436023 5.582101 48 H 3.436368 5.706806 5.403094 10.241337 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036083 9.076929 9.030518 7.921766 6.711709 27 C 8.697504 9.604557 9.358083 8.135720 7.051854 28 C 10.080746 10.987742 10.716414 9.471841 8.412639 29 C 10.846382 11.853059 11.707766 10.517477 9.376832 30 C 10.332220 11.439079 11.456817 10.361081 9.131164 31 C 8.978942 10.109829 10.189426 9.146402 7.884624 32 H 7.953398 8.405622 8.137998 7.374227 6.863404 33 H 9.106144 10.073640 10.139035 9.241103 8.182298 34 H 5.102326 5.998084 5.845658 4.729275 3.534900 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932168 4.252798 5.275735 5.289113 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246780 9.039200 8.661639 7.387511 6.404977 42 H 11.923426 12.918989 12.744601 11.533594 10.414959 43 H 11.065213 12.224270 12.324733 11.274526 10.011887 44 H 7.094911 8.253654 8.566949 7.790848 6.554484 45 H 5.426254 6.526760 6.825528 6.107169 4.917451 46 H 6.440460 7.428089 7.307348 6.150498 4.919903 47 H 6.779514 7.936380 8.091955 7.127335 5.814935 48 H 7.831840 8.934885 8.934865 7.822090 6.539880 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194578 7.204487 33 H 3.176299 3.711919 4.125839 4.112279 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340562 9.143426 10.514072 11.166309 10.527651 38 H 10.055265 10.628570 12.014134 12.850199 12.390109 39 H 8.143799 8.172692 9.454046 10.591836 10.577460 40 H 5.892825 6.116297 7.454055 8.466902 8.313155 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666371 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993954 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861265 8.764085 8.543510 5.214778 5.207965 37 H 9.150609 8.408794 9.278400 5.630678 6.818238 38 H 11.044605 9.160870 10.911471 7.021571 8.942623 39 H 9.440488 7.427993 9.520412 5.018696 8.083992 40 H 7.126384 6.498629 7.599720 2.751425 5.630538 41 H 3.369672 5.279329 4.275074 3.172779 4.523959 42 H 3.390752 7.975450 4.879345 6.933501 6.066877 43 H 2.136528 7.992426 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672528 3.645167 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312117 0.000000 38 H 4.712109 2.456400 0.000000 39 H 6.303042 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803410 10.084939 7.322887 5.424664 42 H 11.096203 12.249349 13.921516 11.566320 9.484678 43 H 9.735217 11.177709 13.144226 11.542896 9.235256 44 H 6.029993 7.106915 9.060893 8.306004 6.113338 45 H 4.832896 5.529013 7.345019 6.678313 4.606752 46 H 5.806810 6.876038 8.452960 6.377218 4.041439 47 H 5.372151 6.964946 8.865018 7.546033 5.158688 48 H 6.702962 8.111827 9.923884 8.087064 5.702577 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390180 6.053972 4.766584 4.410882 47 H 4.896052 6.869612 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524778054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2143 329. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1332 709. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000036 0.000000777 0.000000428 2 9 0.000000334 0.000001142 0.000000692 3 9 -0.000000511 0.000000267 -0.000000155 4 8 -0.000000136 -0.000000076 -0.000000119 5 7 0.000000736 -0.000000356 0.000000437 6 7 0.000000679 -0.000000495 0.000000071 7 7 0.000001344 -0.000000576 0.000000421 8 7 -0.000000141 0.000000097 -0.000000124 9 7 -0.000000404 -0.000002096 -0.000001195 10 6 0.000001035 -0.000000789 0.000000102 11 6 0.000000868 -0.000000209 0.000000502 12 6 0.000000602 0.000000271 0.000000353 13 6 -0.000000023 0.000000316 0.000000195 14 6 -0.000000203 0.000000676 0.000000194 15 6 -0.000000732 0.000000869 0.000000019 16 6 -0.000000173 0.000000457 0.000000197 17 6 -0.000000077 0.000000350 0.000000149 18 6 -0.000000146 0.000000009 -0.000000122 19 6 -0.000000373 -0.000001728 -0.000001013 20 6 -0.000000161 -0.000000470 -0.000000338 21 6 -0.000000042 -0.000000625 -0.000000261 22 6 -0.000000080 -0.000001049 -0.000000507 23 6 -0.000000229 -0.000001352 -0.000000745 24 6 -0.000000449 -0.000001159 -0.000000759 25 6 -0.000000412 -0.000000712 -0.000000598 26 6 -0.000000044 0.000000518 0.000000211 27 6 -0.000000250 0.000000296 0.000000013 28 6 -0.000000338 0.000000520 0.000000024 29 6 -0.000000149 0.000000872 0.000000332 30 6 0.000000052 0.000001091 0.000000572 31 6 0.000000081 0.000000933 0.000000447 32 1 0.000001088 -0.000001216 0.000000024 33 1 0.000000936 0.000000214 0.000000548 34 1 -0.000000181 -0.000000152 -0.000000168 35 1 -0.000000037 0.000000990 0.000000434 36 1 0.000000038 0.000000366 0.000000170 37 1 0.000000178 -0.000000433 -0.000000095 38 1 0.000000057 -0.000001162 -0.000000490 39 1 -0.000000633 -0.000001365 -0.000000990 40 1 -0.000000532 -0.000000619 -0.000000570 41 1 -0.000000379 -0.000000003 -0.000000191 42 1 -0.000000212 0.000001014 0.000000357 43 1 0.000000183 0.000001408 0.000000746 44 1 0.000000686 0.000000483 0.000000623 45 1 0.000000582 0.000000064 0.000000310 46 1 -0.000000854 0.000000545 -0.000000209 47 1 -0.000000854 0.000001083 0.000000032 48 1 -0.000000758 0.000001011 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000032 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= -4.68D-11 DEPred=-9.02D-12 R= 5.19D+00 Trust test= 5.19D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.95781978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00001 -0.00001 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00001 -0.00001 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00001 -0.00001 -1.13757 D37 0.97682 -0.00000 0.00000 -0.00000 -0.00000 0.97682 D38 3.09100 0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07122 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02611 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D47 -1.08139 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.363006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090260 6 7 0 2.126698 10.941880 5.936929 7 7 0 2.679305 12.653603 4.564463 8 7 0 -0.489482 7.380063 6.492418 9 7 0 3.766431 4.199192 11.971754 10 6 0 3.039812 11.829185 5.581828 11 6 0 1.457619 12.233498 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119803 3.456186 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183674 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819963 5.786411 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265796 5.345152 9.011982 25 6 0 1.325331 5.920522 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081052 33 1 0 0.798228 12.634424 3.524724 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020747 6.775660 10.485742 38 1 0 0.630749 5.739042 11.979690 39 1 0 3.190677 4.948095 8.607399 40 1 0 1.513775 5.969367 7.105201 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427841 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447383 3.883069 5.609921 2.853082 0.000000 6 N 5.940216 5.185097 6.193193 3.086294 1.350519 7 N 7.633311 5.323911 5.678403 4.517541 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180067 10 C 7.220188 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829008 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747995 6.061507 21 C 4.699171 8.734755 10.828188 6.070654 7.055294 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764584 10.225696 11.202766 6.762264 8.013314 24 C 6.297177 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961042 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106990 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746778 11.359945 6.573354 7.305109 38 H 6.769946 10.822344 12.672207 7.978553 8.813852 39 H 7.122434 9.754827 9.733823 5.794084 7.481612 40 H 4.926479 7.376921 7.951164 3.621225 5.634030 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160255 3.362021 2.072115 45 H 3.497722 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631255 5.190633 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292779 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203508 1.322465 5.677495 11.358535 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263150 10.416508 6.486573 1.163234 9.130078 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558009 8.809344 3.732674 4.832399 7.739396 22 C 7.283204 9.534990 4.877865 3.510335 8.358314 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387383 8.565329 4.252131 3.510752 7.376160 25 C 5.554345 7.757597 2.871243 4.833405 6.675295 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481053 5.080226 6.530860 12.820560 5.633211 29 C 6.173689 5.529228 7.207712 13.914083 6.303713 30 C 5.914339 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687437 1.081956 33 H 3.232378 2.149389 6.170390 12.301043 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924991 9.127001 4.073595 5.635910 8.128630 38 H 8.113097 10.343758 5.835925 3.493380 9.155658 39 H 6.647475 8.716747 4.891951 3.494457 7.518394 40 H 5.144552 7.245193 2.525589 5.647239 6.243951 41 H 4.187501 4.578686 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711351 6.091836 7.452587 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789599 4.817589 3.915574 4.672451 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971872 8.927514 8.919752 9.263271 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270439 7.492064 7.594614 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395072 6.839675 6.597506 6.598949 6.872912 25 C 7.416413 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671580 37 H 8.626667 6.565147 6.820542 6.312863 7.046646 38 H 10.105416 8.352804 8.556155 8.275195 8.863438 39 H 8.648210 7.296801 6.938592 7.074615 7.214788 40 H 6.871257 5.155274 4.626784 4.613645 4.791272 41 H 4.049902 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076872 8.932385 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379333 5.139156 5.008480 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573600 5.083722 47 H 2.690368 4.482031 4.395354 9.436032 5.582104 48 H 3.436368 5.706803 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697513 9.604563 9.358080 8.135707 7.051840 28 C 10.080754 10.987749 10.716411 9.471828 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456814 10.361069 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953402 8.405617 8.137958 7.374157 6.863340 33 H 9.106164 10.073651 10.139018 9.241062 8.182259 34 H 5.102334 5.998090 5.845656 4.729262 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923435 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224277 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790830 6.554467 45 H 5.426276 6.526776 6.825525 6.107149 4.917430 46 H 6.440459 7.428091 7.307357 6.150512 4.919918 47 H 6.779507 7.936377 8.091963 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194596 7.204503 33 H 3.176285 3.711895 4.125814 4.112262 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340581 9.143443 10.514089 11.166328 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172669 9.454024 10.591815 10.577440 40 H 5.892800 6.116271 7.454031 8.466880 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150629 8.408826 9.278445 5.630694 6.818245 38 H 11.044618 9.160883 10.911498 7.021582 8.942627 39 H 9.440469 7.427895 9.520349 5.018675 8.083987 40 H 7.126363 6.498538 7.599658 2.751392 5.630533 41 H 3.369672 5.279338 4.275046 3.172778 4.523959 42 H 3.390752 7.975469 4.879329 6.933501 6.066878 43 H 2.136528 7.992443 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272328 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061888 7.887109 5.750241 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084950 7.322862 5.424635 42 H 11.096204 12.249367 13.921529 11.566299 9.484657 43 H 9.735222 11.177729 13.144239 11.542878 9.235237 44 H 6.030009 7.106954 9.060919 8.305973 6.113305 45 H 4.832906 5.529052 7.345044 6.678282 4.606713 46 H 5.806806 6.876033 8.452959 6.377237 4.041462 47 H 5.372143 6.964931 8.865009 7.546057 5.158716 48 H 6.702957 8.111825 9.923884 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766586 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528125893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000013 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2033 1027. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000000820 0.000000318 2 9 0.000000305 0.000001139 0.000000711 3 9 -0.000000533 0.000000284 -0.000000152 4 8 -0.000000194 -0.000000058 -0.000000124 5 7 0.000000821 -0.000000018 0.000000251 6 7 0.000000889 -0.000000723 0.000000184 7 7 0.000000935 -0.000000537 0.000000274 8 7 -0.000000285 0.000000075 -0.000000020 9 7 -0.000000394 -0.000002105 -0.000001181 10 6 0.000000999 -0.000000908 0.000000241 11 6 0.000001008 -0.000000105 0.000000402 12 6 0.000000469 0.000000131 0.000000403 13 6 0.000000070 0.000000336 0.000000135 14 6 -0.000000209 0.000000708 0.000000217 15 6 -0.000000675 0.000000813 -0.000000002 16 6 -0.000000047 0.000000501 0.000000128 17 6 0.000000038 0.000000322 0.000000160 18 6 -0.000000104 -0.000000026 -0.000000076 19 6 -0.000000338 -0.000001766 -0.000000990 20 6 -0.000000200 -0.000000461 -0.000000271 21 6 0.000000012 -0.000000610 -0.000000314 22 6 -0.000000037 -0.000001036 -0.000000530 23 6 -0.000000352 -0.000001280 -0.000000781 24 6 -0.000000481 -0.000001167 -0.000000807 25 6 -0.000000394 -0.000000774 -0.000000538 26 6 -0.000000051 0.000000534 0.000000234 27 6 -0.000000265 0.000000326 -0.000000004 28 6 -0.000000283 0.000000459 0.000000095 29 6 -0.000000182 0.000000899 0.000000310 30 6 0.000000059 0.000001108 0.000000498 31 6 0.000000145 0.000000900 0.000000522 32 1 0.000001125 -0.000001200 0.000000048 33 1 0.000001004 0.000000143 0.000000652 34 1 -0.000000187 -0.000000145 -0.000000168 35 1 -0.000000059 0.000000981 0.000000425 36 1 0.000000065 0.000000347 0.000000212 37 1 0.000000168 -0.000000390 -0.000000099 38 1 0.000000078 -0.000001149 -0.000000502 39 1 -0.000000650 -0.000001388 -0.000000978 40 1 -0.000000557 -0.000000627 -0.000000593 41 1 -0.000000379 0.000000010 -0.000000218 42 1 -0.000000210 0.000001013 0.000000353 43 1 0.000000174 0.000001408 0.000000750 44 1 0.000000689 0.000000492 0.000000567 45 1 0.000000575 0.000000067 0.000000366 46 1 -0.000000884 0.000000551 -0.000000222 47 1 -0.000000870 0.000001087 0.000000042 48 1 -0.000000760 0.000001021 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000028 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 2.91D-11 DEPred=-8.36D-12 R=-3.48D+00 Trust test=-3.48D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.35748346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14613 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.637632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343755 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090258 6 7 0 2.126700 10.941887 5.936918 7 7 0 2.679283 12.653627 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199172 11.971753 10 6 0 3.039804 11.829203 5.581819 11 6 0 1.457598 12.233514 4.281789 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277724 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681219 11.261765 20 6 0 0.123520 6.433291 8.681887 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819974 5.786431 10.912738 23 6 0 2.016239 5.273100 10.389649 24 6 0 2.265780 5.345116 9.011978 25 6 0 1.325317 5.920490 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081037 33 1 0 0.798199 12.634441 3.524737 34 1 0 0.897262 7.979434 5.330464 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070149 8.961173 37 1 0 -1.020722 6.775710 10.485748 38 1 0 0.630769 5.739083 11.979696 39 1 0 3.190650 4.948035 8.607393 40 1 0 1.513751 5.969316 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087653 4.836917 45 1 0 -0.251066 10.115326 6.147008 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447375 3.883064 5.609918 2.853086 0.000000 6 N 5.940215 5.185092 6.193179 3.086292 1.350519 7 N 7.633303 5.323901 5.678408 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139703 9.010132 10.180084 10 C 7.220185 5.842963 6.181296 4.074880 2.083277 11 C 6.595761 4.016523 5.282764 3.829020 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240494 7.975552 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828182 6.070646 7.055283 22 C 6.073735 9.959963 11.623372 6.957531 7.966083 23 C 6.764583 10.225697 11.202770 6.762266 8.013328 24 C 6.297176 9.316251 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008384 6.917915 6.820387 4.797005 3.125481 33 H 6.775795 3.409984 5.107014 4.323309 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257888 10.605625 6.040245 6.851771 37 H 4.423352 8.746761 11.359932 6.573339 7.305079 38 H 6.769947 10.822333 12.672198 7.978543 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481660 40 H 4.926476 7.376936 7.951184 3.621252 5.634080 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374775 2.555546 4.510125 5.769686 5.443067 44 H 4.150118 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846419 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572772 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196310 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358559 2.087324 12 C 2.435166 3.603377 3.376510 10.048977 3.474087 13 C 3.297621 4.423126 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364844 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040683 8.045466 2.306748 7.760499 7.356301 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416538 6.486573 1.163234 9.130110 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387424 8.565378 4.252132 3.510752 7.376211 25 C 5.554385 7.757642 2.871245 4.833405 6.675342 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529224 7.207713 13.914087 6.303702 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301064 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933556 3.350827 7.717498 8.209984 37 H 6.924966 9.126969 4.073590 5.635911 8.128603 38 H 8.113085 10.343742 5.835922 3.493380 9.155646 39 H 6.647532 8.716818 4.891954 3.494457 7.518466 40 H 5.144612 7.245260 2.525594 5.647240 6.244020 41 H 4.187490 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129194 43 H 6.711341 6.091825 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767281 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638035 6.684663 47 H 6.643143 7.932921 3.470416 10.546626 7.753332 48 H 6.086297 6.954977 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594608 7.344519 7.885111 23 C 9.277144 7.683348 7.628590 7.543234 7.934185 24 C 8.395110 6.839693 6.597517 6.598951 6.872903 25 C 7.416449 5.641253 5.342358 5.236998 5.562461 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770057 4.655052 29 C 4.715409 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131747 5.747480 5.876875 4.951728 5.671583 37 H 8.626634 6.565118 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648267 7.296830 6.938609 7.074618 7.214777 40 H 6.871314 5.155307 4.626806 4.613649 4.791258 41 H 4.049915 3.829037 2.726348 3.862652 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788826 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779102 7.959118 7.076885 8.932424 7.177196 33 H 5.731346 7.622689 7.225766 11.308430 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139144 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482036 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030517 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846384 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439080 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953400 8.405623 8.137992 7.374216 6.863393 33 H 9.106148 10.073643 10.139032 9.241096 8.182291 34 H 5.102327 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246782 9.039202 8.661639 7.387509 6.404974 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790845 6.554481 45 H 5.426259 6.526764 6.825528 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150500 4.919906 47 H 6.779512 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194581 7.204489 33 H 3.176297 3.711916 4.125835 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850201 12.390112 39 H 8.143795 8.172688 9.454042 10.591833 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764085 8.543514 5.214778 5.207965 37 H 9.150613 8.408802 9.278409 5.630681 6.818240 38 H 11.044608 9.160875 10.911477 7.021573 8.942624 39 H 9.440485 7.427976 9.520401 5.018692 8.083991 40 H 7.126380 6.498613 7.599709 2.751419 5.630537 41 H 3.369672 5.279330 4.275070 3.172779 4.523959 42 H 3.390752 7.975453 4.879343 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645036 3.063049 47 H 4.425813 8.602359 6.839902 3.872949 2.511968 48 H 3.061890 7.887106 5.750250 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803413 10.084941 7.322883 5.424659 42 H 11.096203 12.249352 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144228 11.542893 9.235252 44 H 6.029996 7.106923 9.060898 8.305998 6.113332 45 H 4.832898 5.529021 7.345025 6.678308 4.606745 46 H 5.806809 6.876037 8.452960 6.377221 4.041443 47 H 5.372149 6.964943 8.865016 7.546037 5.158693 48 H 6.702960 8.111827 9.923883 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494477 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525125110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2310 238. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000042 0.000000780 0.000000400 2 9 0.000000333 0.000001143 0.000000693 3 9 -0.000000514 0.000000269 -0.000000155 4 8 -0.000000152 -0.000000071 -0.000000123 5 7 0.000000758 -0.000000253 0.000000365 6 7 0.000000725 -0.000000530 0.000000119 7 7 0.000001221 -0.000000546 0.000000324 8 7 -0.000000157 0.000000093 -0.000000105 9 7 -0.000000357 -0.000002127 -0.000001151 10 6 0.000001023 -0.000000855 0.000000168 11 6 0.000000914 -0.000000195 0.000000501 12 6 0.000000569 0.000000228 0.000000357 13 6 -0.000000006 0.000000325 0.000000184 14 6 -0.000000197 0.000000681 0.000000196 15 6 -0.000000723 0.000000858 0.000000018 16 6 -0.000000196 0.000000471 0.000000170 17 6 -0.000000050 0.000000345 0.000000143 18 6 -0.000000140 -0.000000001 -0.000000095 19 6 -0.000000574 -0.000001605 -0.000001196 20 6 -0.000000180 -0.000000457 -0.000000356 21 6 -0.000000007 -0.000000646 -0.000000213 22 6 0.000000045 -0.000001102 -0.000000552 23 6 -0.000000189 -0.000001373 -0.000000700 24 6 -0.000000471 -0.000001168 -0.000000627 25 6 -0.000000360 -0.000000746 -0.000000569 26 6 -0.000000036 0.000000516 0.000000218 27 6 -0.000000256 0.000000300 0.000000016 28 6 -0.000000329 0.000000508 0.000000035 29 6 -0.000000149 0.000000875 0.000000325 30 6 0.000000047 0.000001097 0.000000564 31 6 0.000000085 0.000000928 0.000000460 32 1 0.000001106 -0.000001207 0.000000032 33 1 0.000000969 0.000000190 0.000000584 34 1 -0.000000173 -0.000000153 -0.000000165 35 1 -0.000000040 0.000000989 0.000000435 36 1 0.000000033 0.000000360 0.000000186 37 1 0.000000156 -0.000000429 -0.000000097 38 1 0.000000044 -0.000001160 -0.000000524 39 1 -0.000000658 -0.000001343 -0.000000994 40 1 -0.000000534 -0.000000608 -0.000000588 41 1 -0.000000382 -0.000000001 -0.000000196 42 1 -0.000000211 0.000001015 0.000000355 43 1 0.000000182 0.000001409 0.000000746 44 1 0.000000686 0.000000488 0.000000619 45 1 0.000000581 0.000000064 0.000000319 46 1 -0.000000860 0.000000548 -0.000000211 47 1 -0.000000856 0.000001083 0.000000034 48 1 -0.000000758 0.000001013 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000037 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -1.00D-11 DEPred=-5.64D-12 R= 1.77D+00 Trust test= 1.77D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.87540395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.237956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699717 2 9 0 -1.992311 10.817551 2.789944 3 9 0 2.392319 9.343742 -0.040619 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110684 11.215300 5.090258 6 7 0 2.126700 10.941880 5.936930 7 7 0 2.679312 12.653597 4.564458 8 7 0 -0.489483 7.380065 6.492420 9 7 0 3.766431 4.199195 11.971754 10 6 0 3.039816 11.829182 5.581827 11 6 0 1.457625 12.233494 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370232 7.119806 3.456188 16 6 0 -1.475518 7.895927 5.810565 17 6 0 -2.183675 7.277716 8.054574 18 6 0 -0.864122 7.030264 7.772279 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110672 6.362354 10.063643 22 6 0 0.819956 5.786396 10.912733 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265803 5.345169 9.011985 25 6 0 1.325338 5.920538 8.171775 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284080 1.975296 28 6 0 1.303897 9.708455 0.660223 29 6 0 0.340392 10.492294 0.044439 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998011 11.886349 6.081051 33 1 0 0.798236 12.634419 3.524718 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980027 4.144366 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020761 6.775632 10.485740 38 1 0 0.630736 5.739016 11.979687 39 1 0 3.190691 4.948124 8.607404 40 1 0 1.513787 5.969395 7.105206 41 1 0 1.961270 8.671025 2.422525 42 1 0 0.463671 10.805037 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941921 11.087662 4.836915 45 1 0 -0.251066 10.115331 6.147007 46 1 0 -0.490836 6.496993 3.635825 47 1 0 -2.265881 6.520288 3.637774 48 1 0 -1.371858 7.427843 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447387 3.883069 5.609921 2.853082 0.000000 6 N 5.940219 5.185097 6.193197 3.086296 1.350519 7 N 7.633316 5.323911 5.678401 4.517538 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010128 10.180065 10 C 7.220191 5.842971 6.181307 4.074874 2.083277 11 C 6.595777 4.016532 5.282750 3.829005 1.345632 12 C 4.088689 3.015227 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932420 4.269136 17 C 1.714591 6.346919 9.525772 4.976484 5.928283 18 C 2.543190 6.359246 8.774848 4.071426 5.348609 19 C 8.188744 11.582808 12.240490 7.975549 9.180421 20 C 3.982807 7.642870 9.471024 4.747996 6.061509 21 C 4.699171 8.734761 10.828192 6.070660 7.055306 22 C 6.073734 9.959974 11.623380 6.957541 7.966099 23 C 6.764584 10.225696 11.202767 6.762264 8.013314 24 C 6.297178 9.316238 9.897183 5.605868 7.153508 25 C 4.981852 7.996977 8.961038 4.468035 6.129954 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714081 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008387 6.917924 6.820406 4.797002 3.125481 33 H 6.775817 3.409993 5.106983 4.323289 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040247 6.851782 37 H 4.423350 8.746788 11.359953 6.573363 7.305130 38 H 6.769945 10.822351 12.672213 7.978560 8.813868 39 H 7.122435 9.754820 9.733815 5.794075 7.481593 40 H 4.926480 7.376912 7.951154 3.621212 5.634007 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124658 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150138 2.316543 6.160255 3.362021 2.072115 45 H 3.497726 3.846417 6.772706 2.720715 2.044752 46 H 4.208342 4.651577 5.471089 2.631256 5.190632 47 H 3.463404 4.388636 6.572770 3.946067 5.962721 48 H 4.611385 3.467148 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447359 0.000000 9 N 9.196284 11.292776 7.632421 0.000000 10 C 1.321811 1.358183 5.751502 9.978770 0.000000 11 C 2.203509 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474086 13 C 3.297625 4.423121 2.970253 10.011172 4.295849 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040683 8.045474 2.306748 7.760500 7.356302 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263149 10.416505 6.486573 1.163234 9.130075 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558022 8.809358 3.732675 4.832399 7.739410 22 C 7.283215 9.535001 4.877866 3.510335 8.358326 23 C 7.209290 9.425714 5.089825 2.592202 8.194201 24 C 6.387369 8.565314 4.252130 3.510752 7.376144 25 C 5.554331 7.757582 2.871242 4.833405 6.675279 26 C 4.022044 4.382242 4.426712 11.344535 4.658224 27 C 4.395707 4.503180 5.181386 11.507768 4.786478 28 C 5.481056 5.080225 6.530860 12.820560 5.633213 29 C 6.173692 5.529227 7.207712 13.914083 6.303715 30 C 5.914340 5.426695 6.690327 13.789427 6.206298 31 C 4.907503 4.872136 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687433 1.081956 33 H 3.232378 2.149389 6.170389 12.301041 3.147187 34 H 3.264262 5.060658 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947666 6.144324 36 H 6.910973 8.933567 3.350827 7.717502 8.209988 37 H 6.925013 9.127025 4.073597 5.635910 8.128654 38 H 8.113115 10.343777 5.835926 3.493380 9.155677 39 H 6.647452 8.716721 4.891949 3.494457 7.518367 40 H 5.144526 7.245165 2.525587 5.647239 6.243922 41 H 4.187504 4.578684 4.923089 10.697834 4.595477 42 H 7.121476 6.255965 8.280706 14.914972 7.129208 43 H 6.711352 6.091836 7.452588 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526081 4.187406 2.767279 9.223266 3.753214 46 H 5.648327 6.986843 2.989975 9.638046 6.684660 47 H 6.643144 7.932916 3.470420 10.546635 7.753330 48 H 6.086303 6.954972 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214761 4.789603 4.817591 3.915574 4.672449 18 C 6.681893 4.387864 4.269908 3.670713 4.346585 19 C 10.396054 8.971871 8.927514 8.919752 9.263272 20 C 7.401562 5.369090 5.282514 4.933461 5.478187 21 C 8.388074 6.412007 6.528088 6.146235 6.768950 22 C 9.270450 7.492072 7.594619 7.344523 7.885111 23 C 9.277126 7.683344 7.628588 7.543235 7.934192 24 C 8.395059 6.839668 6.597502 6.598949 6.872916 25 C 7.416400 5.641226 5.342341 5.236995 5.562473 26 C 3.319586 2.518513 1.525002 2.538038 2.997855 27 C 3.753812 3.588187 2.534659 3.622758 3.664213 28 C 4.417594 4.729976 3.809727 4.770056 4.655050 29 C 4.715405 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081053 2.858480 3.602578 4.874222 5.926036 34 H 4.417098 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131763 5.747492 5.876880 4.951727 5.671577 37 H 8.626690 6.565164 6.820552 6.312867 7.046643 38 H 10.105433 8.352816 8.556162 8.275197 8.863436 39 H 8.648188 7.296788 6.938584 7.074613 7.214793 40 H 6.871232 5.155257 4.626773 4.613643 4.791278 41 H 4.049898 3.829037 2.726348 3.862650 3.817544 42 H 5.548066 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081148 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092718 4.227578 2.788825 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171189 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518399 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616156 11.491182 7.769879 32 H 6.779096 7.959116 7.076873 8.932382 7.177176 33 H 5.731349 7.622706 7.225770 11.308410 8.093553 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741355 2.729880 4.583012 2.163436 38 H 6.866341 5.069026 4.648033 2.675585 3.408045 39 H 6.187515 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035372 2.687914 4.592330 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379334 5.139161 5.008482 9.884912 6.130427 45 H 2.556997 3.927576 3.540478 8.132488 4.485904 46 H 2.766967 4.795890 4.187358 8.573601 5.083723 47 H 2.690367 4.482027 4.395353 9.436032 5.582104 48 H 3.436368 5.706801 5.403095 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036098 9.076941 9.030516 7.921749 6.711691 27 C 8.697518 9.604568 9.358080 8.135702 7.051835 28 C 10.080759 10.987753 10.716411 9.471824 8.412621 29 C 10.846396 11.853070 11.707764 10.517461 9.376816 30 C 10.332235 11.439091 11.456815 10.361065 9.131149 31 C 8.978957 10.109841 10.189425 9.146387 7.884608 32 H 7.953416 8.405629 8.137956 7.374140 6.863323 33 H 9.106176 10.073661 10.139017 9.241050 8.182248 34 H 5.102339 5.998095 5.845656 4.729258 3.534879 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932161 4.252794 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246792 9.039210 8.661635 7.387492 6.404957 42 H 11.923439 12.918999 12.744598 11.533578 10.414943 43 H 11.065228 12.224282 12.324731 11.274511 10.011873 44 H 7.094942 8.253678 8.566949 7.790824 6.554459 45 H 5.426287 6.526784 6.825526 6.107141 4.917421 46 H 6.440457 7.428090 7.307358 6.150517 4.919922 47 H 6.779503 7.936373 8.091964 7.127357 5.814957 48 H 7.831839 8.934887 8.934873 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194598 7.204505 33 H 3.176280 3.711889 4.125808 4.112257 3.624209 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220988 37 H 8.340591 9.143452 10.514098 11.166336 10.527679 38 H 10.055285 10.628589 12.014153 12.850218 12.390129 39 H 8.143770 8.172661 9.454016 10.591807 10.577432 40 H 5.892790 6.116261 7.454021 8.466871 8.313126 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653333 4.731677 5.436123 5.219456 47 H 4.007230 4.726323 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926181 4.231804 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044008 4.993935 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861271 8.764084 8.543535 5.214780 5.207965 37 H 9.150639 8.408851 9.278467 5.630703 6.818249 38 H 11.044625 9.160903 10.911514 7.021588 8.942629 39 H 9.440461 7.427865 9.520328 5.018667 8.083985 40 H 7.126354 6.498508 7.599635 2.751379 5.630530 41 H 3.369672 5.279341 4.275040 3.172778 4.523958 42 H 3.390752 7.975473 4.879324 6.933501 6.066878 43 H 2.136528 7.992445 4.119443 6.556798 4.579393 44 H 2.813769 5.156423 2.672538 3.645167 2.555729 45 H 4.109713 4.603857 3.784605 2.558796 3.023236 46 H 4.246722 7.427923 6.272324 2.645041 3.063049 47 H 4.425812 8.602357 6.839896 3.872952 2.511969 48 H 3.061887 7.887110 5.750238 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312096 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303054 4.960267 4.307108 0.000000 40 H 4.764327 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803434 10.084956 7.322854 5.424624 42 H 11.096205 12.249375 13.921535 11.566291 9.484648 43 H 9.735223 11.177738 13.144246 11.542870 9.235229 44 H 6.030014 7.106972 9.060931 8.305961 6.113290 45 H 4.832911 5.529071 7.345057 6.678268 4.606696 46 H 5.806804 6.876030 8.452957 6.377243 4.041470 47 H 5.372139 6.964923 8.865003 7.546065 5.158727 48 H 6.702955 8.111823 9.923882 8.087081 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771736 0.000000 46 H 3.494472 6.390173 6.053967 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528160695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000019 -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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3135 1508. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000042 0.000000812 0.000000330 2 9 0.000000294 0.000001143 0.000000716 3 9 -0.000000537 0.000000289 -0.000000150 4 8 -0.000000173 -0.000000063 -0.000000132 5 7 0.000000696 -0.000000128 0.000000281 6 7 0.000000924 -0.000000696 0.000000159 7 7 0.000001036 -0.000000588 0.000000397 8 7 -0.000000297 0.000000098 -0.000000091 9 7 -0.000000437 -0.000002075 -0.000001220 10 6 0.000001007 -0.000000808 0.000000152 11 6 0.000001079 -0.000000083 0.000000428 12 6 0.000000457 0.000000122 0.000000411 13 6 0.000000050 0.000000348 0.000000130 14 6 -0.000000216 0.000000728 0.000000237 15 6 -0.000000668 0.000000809 0.000000002 16 6 0.000000003 0.000000472 0.000000138 17 6 -0.000000007 0.000000321 0.000000175 18 6 -0.000000131 -0.000000018 -0.000000066 19 6 -0.000000186 -0.000001864 -0.000000851 20 6 -0.000000181 -0.000000478 -0.000000231 21 6 -0.000000027 -0.000000587 -0.000000343 22 6 -0.000000119 -0.000000998 -0.000000507 23 6 -0.000000368 -0.000001272 -0.000000787 24 6 -0.000000471 -0.000001163 -0.000000909 25 6 -0.000000416 -0.000000760 -0.000000574 26 6 -0.000000065 0.000000541 0.000000239 27 6 -0.000000258 0.000000328 -0.000000017 28 6 -0.000000280 0.000000457 0.000000098 29 6 -0.000000188 0.000000902 0.000000315 30 6 0.000000071 0.000001105 0.000000483 31 6 0.000000156 0.000000897 0.000000524 32 1 0.000001084 -0.000001207 0.000000029 33 1 0.000000954 0.000000159 0.000000606 34 1 -0.000000190 -0.000000153 -0.000000154 35 1 -0.000000058 0.000000976 0.000000422 36 1 0.000000084 0.000000352 0.000000202 37 1 0.000000187 -0.000000386 -0.000000105 38 1 0.000000085 -0.000001147 -0.000000474 39 1 -0.000000630 -0.000001404 -0.000000979 40 1 -0.000000564 -0.000000631 -0.000000586 41 1 -0.000000371 0.000000009 -0.000000218 42 1 -0.000000210 0.000001012 0.000000356 43 1 0.000000173 0.000001407 0.000000753 44 1 0.000000689 0.000000499 0.000000554 45 1 0.000000580 0.000000064 0.000000369 46 1 -0.000000886 0.000000550 -0.000000224 47 1 -0.000000872 0.000001088 0.000000043 48 1 -0.000000760 0.000001023 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000035 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= -3.59D-11 DEPred=-1.24D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.59856284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.135036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936918 7 7 0 2.679285 12.653625 4.564464 8 7 0 -0.489480 7.380059 6.492418 9 7 0 3.766422 4.199174 11.971753 10 6 0 3.039805 11.829201 5.581819 11 6 0 1.457600 12.233514 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681221 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362392 10.063648 22 6 0 0.819973 5.786430 10.912738 23 6 0 2.016239 5.273101 10.389649 24 6 0 2.265781 5.345119 9.011979 25 6 0 1.325318 5.920493 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436038 2.100111 32 1 0 3.998002 11.886372 6.081037 33 1 0 0.798201 12.634440 3.524737 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020723 6.775706 10.485747 38 1 0 0.630768 5.739081 11.979696 39 1 0 3.190652 4.948040 8.607393 40 1 0 1.513753 5.969320 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941928 11.087654 4.836917 45 1 0 -0.251066 10.115326 6.147008 46 1 0 -0.490824 6.496988 3.635827 47 1 0 -2.265869 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883065 5.609919 2.853086 0.000000 6 N 5.940216 5.185092 6.193179 3.086292 1.350519 7 N 7.633304 5.323902 5.678409 4.517552 2.192204 8 N 2.556038 5.270970 7.405500 2.759833 4.385849 9 N 9.349135 12.699270 13.139703 9.010132 10.180082 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282764 3.829020 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240494 7.975552 9.180437 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202770 6.762266 8.013326 24 C 6.297176 9.316250 9.897198 5.605884 7.153549 25 C 4.981850 7.996989 8.961053 4.468053 6.129995 26 C 5.268144 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155224 30 C 6.932237 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917916 6.820388 4.797005 3.125481 33 H 6.775797 3.409985 5.107014 4.323308 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746762 11.359933 6.573340 7.305081 38 H 6.769947 10.822334 12.672199 7.978544 8.813837 39 H 7.122432 9.754841 9.733841 5.794102 7.481656 40 H 4.926476 7.376935 7.951182 3.621250 5.634076 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447370 0.000000 9 N 9.196308 11.292810 7.632421 0.000000 10 C 1.321811 1.358183 5.751514 9.978805 0.000000 11 C 2.203509 1.322465 5.677502 11.358557 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040683 8.045467 2.306748 7.760499 7.356301 18 C 5.254934 7.380242 1.378678 6.862403 6.562661 19 C 8.263171 10.416535 6.486573 1.163234 9.130107 20 C 5.645796 7.885282 2.462908 5.393072 6.872481 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534988 4.877864 3.510335 8.358315 23 C 7.209309 9.425739 5.089825 2.592202 8.194228 24 C 6.387420 8.565374 4.252132 3.510752 7.376207 25 C 5.554382 7.757639 2.871245 4.833405 6.675339 26 C 4.022034 4.382244 4.426713 11.344538 4.658218 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481041 5.080229 6.530861 12.820565 5.633202 29 C 6.173677 5.529225 7.207713 13.914087 6.303702 30 C 5.914329 5.426689 6.690327 13.789431 6.206287 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372879 9.687475 1.081956 33 H 3.232378 2.149389 6.170395 12.301062 3.147187 34 H 3.264265 5.060674 1.905897 8.162669 4.412978 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933557 3.350827 7.717498 8.209985 37 H 6.924967 9.126970 4.073591 5.635911 8.128604 38 H 8.113086 10.343743 5.835922 3.493380 9.155646 39 H 6.647527 8.716813 4.891954 3.494457 7.518460 40 H 5.144608 7.245255 2.525593 5.647240 6.244015 41 H 4.187490 4.578697 4.923092 10.697839 4.595473 42 H 7.121461 6.255962 8.280707 14.914976 7.129195 43 H 6.711342 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986855 2.989971 9.638037 6.684663 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396075 8.971876 8.927517 8.919751 9.263266 20 C 7.401568 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411984 6.528075 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277143 7.683347 7.628590 7.543234 7.934186 24 C 8.395107 6.839692 6.597516 6.598951 6.872905 25 C 7.416446 5.641252 5.342357 5.236998 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753824 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626635 6.565120 6.820527 6.312858 7.046650 38 H 10.105399 8.352787 8.556145 8.275192 8.863439 39 H 8.648263 7.296827 6.938608 7.074618 7.214778 40 H 6.871310 5.155304 4.626804 4.613649 4.791260 41 H 4.049915 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.223000 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944613 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992589 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616154 11.491184 7.769878 32 H 6.779102 7.959119 7.076885 8.932421 7.177195 33 H 5.731346 7.622690 7.225766 11.308428 8.093556 34 H 2.422300 4.171969 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379327 5.139146 5.008474 9.884915 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030517 7.921763 6.711706 27 C 8.697507 9.604559 9.358083 8.135717 7.051851 28 C 10.080748 10.987744 10.716413 9.471839 8.412636 29 C 10.846385 11.853061 11.707766 10.517475 9.376829 30 C 10.332223 11.439081 11.456816 10.361078 9.131162 31 C 8.978944 10.109831 10.189426 9.146400 7.884621 32 H 7.953400 8.405623 8.137989 7.374211 6.863389 33 H 9.106149 10.073643 10.139031 9.241094 8.182289 34 H 5.102328 5.998086 5.845658 4.729272 3.534896 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289115 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246783 9.039202 8.661638 7.387508 6.404974 42 H 11.923428 12.918990 12.744601 11.533591 10.414956 43 H 11.065215 12.224272 12.324732 11.274523 10.011885 44 H 7.094916 8.253658 8.566949 7.790844 6.554480 45 H 5.426260 6.526764 6.825527 6.107164 4.917446 46 H 6.440460 7.428090 7.307351 6.150502 4.919907 47 H 6.779513 7.936379 8.091958 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626023 5.614250 6.433245 7.194582 7.204490 33 H 3.176296 3.711915 4.125835 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514077 11.166314 10.527656 38 H 10.055268 10.628574 12.014137 12.850202 12.390112 39 H 8.143794 8.172687 9.454041 10.591831 10.577455 40 H 5.892819 6.116291 7.454049 8.466897 8.313150 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653338 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044017 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861267 8.764085 8.543515 5.214778 5.207965 37 H 9.150614 8.408804 9.278411 5.630682 6.818240 38 H 11.044609 9.160875 10.911478 7.021574 8.942624 39 H 9.440483 7.427970 9.520397 5.018691 8.083991 40 H 7.126379 6.498607 7.599706 2.751417 5.630537 41 H 3.369672 5.279331 4.275069 3.172779 4.523959 42 H 3.390752 7.975454 4.879343 6.933501 6.066877 43 H 2.136528 7.992430 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645167 2.555726 45 H 4.109714 4.603861 3.784601 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645037 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511967 48 H 3.061889 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322881 5.424657 42 H 11.096203 12.249353 13.921520 11.566315 9.484673 43 H 9.735219 11.177713 13.144229 11.542892 9.235251 44 H 6.029997 7.106925 9.060900 8.305996 6.113330 45 H 4.832899 5.529022 7.345026 6.678306 4.606742 46 H 5.806809 6.876037 8.452960 6.377223 4.041445 47 H 5.372149 6.964942 8.865016 7.546039 5.158695 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494477 6.390178 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525138751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000019 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3014 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2045 999. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000037 0.000000798 0.000000415 2 9 0.000000347 0.000001138 0.000000684 3 9 -0.000000498 0.000000262 -0.000000164 4 8 -0.000000167 -0.000000071 -0.000000104 5 7 0.000000958 -0.000000286 0.000000488 6 7 0.000000521 -0.000000458 -0.000000048 7 7 0.000001362 -0.000000425 0.000000274 8 7 -0.000000194 0.000000081 -0.000000023 9 7 -0.000000420 -0.000002089 -0.000001209 10 6 0.000001024 -0.000000968 0.000000271 11 6 0.000000639 -0.000000359 0.000000518 12 6 0.000000670 0.000000343 0.000000361 13 6 -0.000000011 0.000000330 0.000000187 14 6 -0.000000200 0.000000670 0.000000154 15 6 -0.000000734 0.000000868 0.000000011 16 6 -0.000000103 0.000000436 0.000000239 17 6 -0.000000010 0.000000336 0.000000155 18 6 -0.000000079 0.000000020 -0.000000224 19 6 -0.000000286 -0.000001779 -0.000000933 20 6 -0.000000188 -0.000000457 -0.000000368 21 6 -0.000000021 -0.000000631 -0.000000283 22 6 -0.000000122 -0.000001033 -0.000000488 23 6 -0.000000284 -0.000001316 -0.000000804 24 6 -0.000000454 -0.000001145 -0.000000807 25 6 -0.000000435 -0.000000705 -0.000000576 26 6 -0.000000037 0.000000511 0.000000202 27 6 -0.000000278 0.000000300 0.000000043 28 6 -0.000000336 0.000000516 0.000000033 29 6 -0.000000149 0.000000876 0.000000319 30 6 0.000000033 0.000001097 0.000000592 31 6 0.000000096 0.000000914 0.000000459 32 1 0.000001150 -0.000001193 0.000000043 33 1 0.000000984 0.000000218 0.000000569 34 1 -0.000000176 -0.000000145 -0.000000185 35 1 -0.000000044 0.000000994 0.000000434 36 1 0.000000017 0.000000361 0.000000182 37 1 0.000000169 -0.000000446 -0.000000087 38 1 0.000000059 -0.000001176 -0.000000487 39 1 -0.000000622 -0.000001361 -0.000000981 40 1 -0.000000521 -0.000000616 -0.000000555 41 1 -0.000000384 -0.000000000 -0.000000196 42 1 -0.000000211 0.000001016 0.000000350 43 1 0.000000183 0.000001410 0.000000742 44 1 0.000000688 0.000000463 0.000000636 45 1 0.000000574 0.000000066 0.000000285 46 1 -0.000000855 0.000000547 -0.000000208 47 1 -0.000000857 0.000001079 0.000000032 48 1 -0.000000758 0.000001008 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000047 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 4.64D-11 DEPred=-1.14D-11 R=-4.09D+00 Trust test=-4.09D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.11386710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 -0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20480 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09002 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11671 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.713118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965502 7.979808 6.699717 2 9 0 -1.992311 10.817553 2.789944 3 9 0 2.392316 9.343740 -0.040621 4 8 0 1.083735 8.428029 4.481592 5 7 0 1.110686 11.215298 5.090259 6 7 0 2.126700 10.941876 5.936933 7 7 0 2.679320 12.653589 4.564460 8 7 0 -0.489483 7.380067 6.492420 9 7 0 3.766434 4.199201 11.971756 10 6 0 3.039819 11.829175 5.581831 11 6 0 1.457632 12.233489 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053060 9.196332 4.183065 14 6 0 -1.352620 8.344863 4.380031 15 6 0 -1.370235 7.119808 3.456188 16 6 0 -1.475519 7.895928 5.810566 17 6 0 -2.183676 7.277713 8.054572 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981153 4.681242 11.261767 20 6 0 0.123519 6.433294 8.681887 21 6 0 -0.110676 6.362346 10.063642 22 6 0 0.819952 5.786390 10.912732 23 6 0 2.016245 5.273116 10.389651 24 6 0 2.265809 5.345182 9.011987 25 6 0 1.325343 5.920549 8.171777 26 6 0 0.072411 9.645730 2.731194 27 6 0 1.188933 9.284079 1.975295 28 6 0 1.303894 9.708453 0.660222 29 6 0 0.340390 10.492294 0.044438 30 6 0 -0.778142 10.860163 0.785751 31 6 0 -0.891004 10.436042 2.100111 32 1 0 3.998013 11.886340 6.081057 33 1 0 0.798246 12.634414 3.524716 34 1 0 0.897257 7.979437 5.330463 35 1 0 -2.210779 8.980029 4.144367 36 1 0 -2.733870 7.070132 8.961167 37 1 0 -1.020769 6.775616 10.485737 38 1 0 0.630728 5.739002 11.979685 39 1 0 3.190700 4.948145 8.607406 40 1 0 1.513796 5.969412 7.105208 41 1 0 1.961267 8.671023 2.422523 42 1 0 0.463669 10.805036 -0.986295 43 1 0 -1.564410 11.471550 0.356839 44 1 0 -0.941919 11.087665 4.836913 45 1 0 -0.251067 10.115332 6.147006 46 1 0 -0.490840 6.496994 3.635824 47 1 0 -2.265885 6.520291 3.637775 48 1 0 -1.371862 7.427845 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928105 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447390 3.883072 5.609923 2.853080 0.000000 6 N 5.940219 5.185099 6.193201 3.086295 1.350518 7 N 7.633319 5.323915 5.678401 4.517534 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385840 9 N 9.349136 12.699268 13.139698 9.010128 10.180059 10 C 7.220192 5.842974 6.181311 4.074872 2.083277 11 C 6.595782 4.016536 5.282749 3.829001 1.345632 12 C 4.088693 3.015227 5.833949 2.422634 1.446395 13 C 4.036803 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715502 3.808435 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346921 9.525772 4.976484 5.928284 18 C 2.543190 6.359247 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180416 20 C 3.982807 7.642870 9.471023 4.747996 6.061506 21 C 4.699170 8.734763 10.828194 6.070662 7.055310 22 C 6.073734 9.959976 11.623382 6.957543 7.966101 23 C 6.764584 10.225696 11.202767 6.762264 8.013309 24 C 6.297179 9.316236 9.897180 5.605865 7.153497 25 C 4.981853 7.996975 8.961035 4.468031 6.129943 26 C 5.268148 2.374805 3.627136 2.359971 3.017738 27 C 6.424999 3.624294 2.348533 2.650549 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844376 3.617332 2.353043 4.949958 5.155230 30 C 6.932242 2.343675 3.610296 4.800115 4.714084 31 C 5.611862 1.354363 4.068912 3.688246 3.681710 32 H 8.008387 6.917927 6.820412 4.797000 3.125481 33 H 6.775824 3.409998 5.106978 4.323285 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251776 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040247 6.851784 37 H 4.423349 8.746793 11.359957 6.573368 7.305139 38 H 6.769944 10.822354 12.672217 7.978564 8.813873 39 H 7.122435 9.754816 9.733810 5.794070 7.481577 40 H 4.926482 7.376907 7.951148 3.621203 5.633989 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877832 4.504662 2.597954 5.994367 6.124660 43 H 7.374783 2.555546 4.510125 5.769686 5.443076 44 H 4.150145 2.316542 6.160254 3.362021 2.072115 45 H 3.497729 3.846415 6.772707 2.720716 2.044752 46 H 4.208340 4.651576 5.471087 2.631256 5.190632 47 H 3.463400 4.388635 6.572769 3.946068 5.962720 48 H 4.611383 3.467147 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454151 6.447354 0.000000 9 N 9.196275 11.292764 7.632421 0.000000 10 C 1.321811 1.358183 5.751496 9.978758 0.000000 11 C 2.203508 1.322465 5.677490 11.358525 2.087324 12 C 2.435165 3.603377 3.376508 10.048968 3.474086 13 C 3.297625 4.423120 2.970253 10.011171 4.295848 14 C 4.612384 5.903870 2.477503 10.051144 5.733958 15 C 5.743767 6.946215 3.172092 10.364855 6.793017 16 C 4.719084 6.438230 1.305107 8.894050 5.992582 17 C 6.040682 8.045475 2.306748 7.760501 7.356301 18 C 5.254923 7.380235 1.378678 6.862404 6.562650 19 C 8.263140 10.416494 6.486574 1.163234 9.130064 20 C 5.645779 7.885265 2.462908 5.393073 6.872459 21 C 6.558023 8.809359 3.732676 4.832399 7.739410 22 C 7.283214 9.535001 4.877867 3.510335 8.358324 23 C 7.209282 9.425705 5.089825 2.592202 8.194190 24 C 6.387354 8.565297 4.252130 3.510752 7.376126 25 C 5.554317 7.757566 2.871241 4.833405 6.675262 26 C 4.022047 4.382243 4.426712 11.344535 4.658226 27 C 4.395711 4.503179 5.181386 11.507768 4.786480 28 C 5.481061 5.080226 6.530860 12.820560 5.633217 29 C 6.173696 5.529230 7.207712 13.914083 6.303720 30 C 5.914344 5.426699 6.690327 13.789427 6.206303 31 C 4.907505 4.872140 5.365872 12.571367 5.432731 32 H 2.101094 2.151207 6.372859 9.687417 1.081956 33 H 3.232378 2.149389 6.170387 12.301034 3.147187 34 H 3.264259 5.060653 1.905895 8.162667 4.412963 35 H 5.086832 6.130627 3.322061 10.947667 6.144324 36 H 6.910972 8.933569 3.350827 7.717502 8.209988 37 H 6.925020 9.127034 4.073599 5.635910 8.128662 38 H 8.113118 10.343781 5.835927 3.493380 9.155679 39 H 6.647431 8.716697 4.891949 3.494457 7.518341 40 H 5.144504 7.245142 2.525586 5.647239 6.243897 41 H 4.187507 4.578682 4.923089 10.697834 4.595478 42 H 7.121481 6.255969 8.280706 14.914972 7.129214 43 H 6.711356 6.091841 7.452588 14.704124 6.973332 44 H 3.263084 3.954708 4.085545 10.978410 4.118128 45 H 2.526080 4.187406 2.767278 9.223266 3.753214 46 H 5.648327 6.986841 2.989977 9.638049 6.684658 47 H 6.643143 7.932915 3.470421 10.546638 7.753329 48 H 6.086304 6.954972 4.179110 11.326755 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214763 4.789606 4.817592 3.915573 4.672447 18 C 6.681892 4.387865 4.269909 3.670713 4.346585 19 C 10.396046 8.971870 8.927514 8.919753 9.263274 20 C 7.401559 5.369090 5.282514 4.933462 5.478188 21 C 8.388077 6.412012 6.528091 6.146236 6.768950 22 C 9.270451 7.492076 7.594621 7.344524 7.885112 23 C 9.277119 7.683343 7.628588 7.543236 7.934194 24 C 8.395046 6.839662 6.597499 6.598948 6.872919 25 C 7.416387 5.641221 5.342338 5.236995 5.562476 26 C 3.319585 2.518513 1.525002 2.538038 2.997854 27 C 3.753810 3.588187 2.534659 3.622758 3.664213 28 C 4.417593 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090299 4.354601 5.125925 5.093126 30 C 4.371147 4.400294 3.851730 4.424434 4.633796 31 C 3.675131 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638134 7.643811 33 H 1.081053 2.858480 3.602577 4.874222 5.926035 34 H 4.417094 2.666544 1.923657 2.469575 3.064864 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131766 5.747496 5.876881 4.951727 5.671575 37 H 8.626700 6.565173 6.820557 6.312868 7.046642 38 H 10.105438 8.352822 8.556166 8.275199 8.863435 39 H 8.648169 7.296779 6.938578 7.074613 7.214798 40 H 6.871213 5.155246 4.626767 4.613642 4.791283 41 H 4.049895 3.829037 2.726348 3.862650 3.817543 42 H 5.548068 6.138614 5.438495 6.176473 6.056382 43 H 5.011831 5.081148 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810762 4.223002 45 H 3.299290 1.091271 2.177346 2.733163 4.179259 46 H 6.092715 4.227578 2.788825 2.170513 1.092475 47 H 6.849814 4.710395 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432949 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764153 2.486931 3.718283 1.402677 26 C 3.865285 6.247863 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549788 10.518399 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553128 12.906216 9.546101 30 C 5.875525 8.224673 7.967878 12.730212 9.097205 31 C 4.534458 6.863064 6.616156 11.491182 7.769879 32 H 6.779093 7.959113 7.076868 8.932368 7.177167 33 H 5.731350 7.622710 7.225770 11.308404 8.093551 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741353 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634032 2.675963 3.408639 40 H 3.784648 4.035374 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521972 8.787882 8.672033 13.626734 9.876212 44 H 3.379337 5.139166 5.008485 9.884912 6.130428 45 H 2.556997 3.927578 3.540479 8.132488 4.485905 46 H 2.766967 4.795889 4.187358 8.573605 5.083724 47 H 2.690367 4.482025 4.395353 9.436036 5.582105 48 H 3.436368 5.706800 5.403095 10.241348 6.526056 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036101 9.076943 9.030515 7.921746 6.711688 27 C 8.697520 9.604570 9.358080 8.135699 7.051832 28 C 10.080761 10.987755 10.716411 9.471821 8.412618 29 C 10.846398 11.853072 11.707764 10.517458 9.376813 30 C 10.332237 11.439093 11.456815 10.361063 9.131146 31 C 8.978960 10.109843 10.189424 9.146384 7.884605 32 H 7.953415 8.405625 8.137943 7.374119 6.863304 33 H 9.106181 10.073664 10.139012 9.241039 8.182237 34 H 5.102342 5.998097 5.845656 4.729255 3.534875 35 H 6.804447 8.074369 8.403125 7.546236 6.171273 36 H 2.932159 4.252793 5.275739 5.289123 4.292073 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246795 9.039212 8.661635 7.387489 6.404953 42 H 11.923442 12.919001 12.744598 11.533575 10.414940 43 H 11.065230 12.224284 12.324731 11.274509 10.011870 44 H 7.094948 8.253683 8.566949 7.790819 6.554455 45 H 5.426292 6.526789 6.825526 6.107137 4.917416 46 H 6.440458 7.428091 7.307361 6.150521 4.919927 47 H 6.779501 7.936373 8.091966 7.127362 5.814962 48 H 7.831839 8.934887 8.934875 7.822107 6.539895 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626034 5.614265 6.433267 7.194605 7.204510 33 H 3.176278 3.711884 4.125803 4.112255 3.624210 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340596 9.143456 10.514103 11.166341 10.527684 38 H 10.055288 10.628593 12.014156 12.850221 12.390132 39 H 8.143765 8.172656 9.454011 10.591803 10.577428 40 H 5.892784 6.116254 7.454015 8.466866 8.313121 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324176 3.653332 4.731675 5.436121 5.219455 47 H 4.007230 4.726323 5.636801 5.956638 5.402028 48 H 2.666369 3.192232 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044003 4.993930 0.000000 35 H 2.835623 7.123658 4.774173 3.473888 0.000000 36 H 7.861272 8.764082 8.543541 5.214780 5.207965 37 H 9.150644 8.408857 9.278478 5.630707 6.818250 38 H 11.044629 9.160905 10.911520 7.021591 8.942630 39 H 9.440456 7.427836 9.520311 5.018663 8.083984 40 H 7.126348 6.498481 7.599618 2.751371 5.630529 41 H 3.369672 5.279343 4.275034 3.172778 4.523959 42 H 3.390752 7.975480 4.879322 6.933501 6.066879 43 H 2.136528 7.992451 4.119446 6.556798 4.579393 44 H 2.813768 5.156423 2.672540 3.645167 2.555730 45 H 4.109712 4.603857 3.784606 2.558797 3.023234 46 H 4.246721 7.427921 6.272321 2.645043 3.063049 47 H 4.425812 8.602356 6.839896 3.872953 2.511969 48 H 3.061886 7.887111 5.750236 3.741000 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312092 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303056 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959176 2.472164 0.000000 41 H 8.207376 8.803438 10.084960 7.322848 5.424617 42 H 11.096205 12.249380 13.921539 11.566287 9.484643 43 H 9.735224 11.177743 13.144249 11.542866 9.235224 44 H 6.030019 7.106982 9.060938 8.305954 6.113281 45 H 4.832914 5.529081 7.345064 6.678260 4.606685 46 H 5.806802 6.876029 8.452957 6.377249 4.041477 47 H 5.372136 6.964919 8.865001 7.546072 5.158735 48 H 6.702953 8.111822 9.923883 8.087085 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771736 0.000000 46 H 3.494471 6.390172 6.053966 4.766586 4.410884 47 H 4.896049 6.869609 5.980934 4.904256 4.824941 48 H 3.557451 5.127817 4.538181 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528756538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000021 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2275 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2424 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000013 0.000000810 0.000000308 2 9 0.000000284 0.000001146 0.000000721 3 9 -0.000000546 0.000000293 -0.000000146 4 8 -0.000000174 -0.000000063 -0.000000141 5 7 0.000000671 -0.000000063 0.000000217 6 7 0.000001005 -0.000000760 0.000000246 7 7 0.000000918 -0.000000629 0.000000384 8 7 -0.000000310 0.000000095 -0.000000087 9 7 -0.000000412 -0.000002090 -0.000001197 10 6 0.000001013 -0.000000773 0.000000129 11 6 0.000001186 0.000000002 0.000000398 12 6 0.000000395 0.000000067 0.000000412 13 6 0.000000057 0.000000327 0.000000115 14 6 -0.000000218 0.000000734 0.000000245 15 6 -0.000000659 0.000000805 0.000000006 16 6 -0.000000030 0.000000506 0.000000060 17 6 0.000000003 0.000000316 0.000000184 18 6 -0.000000134 -0.000000039 0.000000007 19 6 -0.000000274 -0.000001813 -0.000000931 20 6 -0.000000182 -0.000000481 -0.000000213 21 6 0.000000008 -0.000000597 -0.000000356 22 6 -0.000000072 -0.000001016 -0.000000524 23 6 -0.000000383 -0.000001262 -0.000000794 24 6 -0.000000470 -0.000001175 -0.000000857 25 6 -0.000000420 -0.000000769 -0.000000532 26 6 -0.000000055 0.000000543 0.000000252 27 6 -0.000000251 0.000000331 -0.000000028 28 6 -0.000000273 0.000000448 0.000000106 29 6 -0.000000184 0.000000903 0.000000314 30 6 0.000000071 0.000001110 0.000000467 31 6 0.000000151 0.000000901 0.000000532 32 1 0.000001068 -0.000001210 0.000000024 33 1 0.000000975 0.000000133 0.000000642 34 1 -0.000000184 -0.000000155 -0.000000149 35 1 -0.000000060 0.000000973 0.000000426 36 1 0.000000090 0.000000350 0.000000203 37 1 0.000000185 -0.000000378 -0.000000100 38 1 0.000000094 -0.000001143 -0.000000489 39 1 -0.000000644 -0.000001406 -0.000000972 40 1 -0.000000562 -0.000000635 -0.000000606 41 1 -0.000000370 0.000000009 -0.000000221 42 1 -0.000000210 0.000001011 0.000000358 43 1 0.000000173 0.000001407 0.000000754 44 1 0.000000685 0.000000508 0.000000544 45 1 0.000000576 0.000000061 0.000000398 46 1 -0.000000889 0.000000549 -0.000000226 47 1 -0.000000872 0.000001091 0.000000045 48 1 -0.000000759 0.000001027 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000045 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -2.59D-11 DEPred=-1.71D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.35551952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.896441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392330 9.343756 -0.040614 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653627 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039804 11.829202 5.581819 11 6 0 1.457598 12.233515 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277722 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362395 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265779 5.345116 9.011978 25 6 0 1.325317 5.920490 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436038 2.100112 32 1 0 3.998002 11.886373 6.081036 33 1 0 0.798199 12.634442 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020721 6.775711 10.485748 38 1 0 0.630770 5.739085 11.979697 39 1 0 3.190649 4.948034 8.607393 40 1 0 1.513750 5.969315 7.105195 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251066 10.115326 6.147009 46 1 0 -0.490823 6.496988 3.635827 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678410 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010133 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016523 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957531 7.966082 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316251 9.897200 5.605886 7.153551 25 C 4.981850 7.996990 8.961055 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107016 4.323310 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746760 11.359932 6.573338 7.305078 38 H 6.769947 10.822332 12.672199 7.978543 8.813835 39 H 7.122432 9.754842 9.733843 5.794105 7.481660 40 H 4.926475 7.376936 7.951185 3.621252 5.634081 41 H 6.560886 4.513688 2.589484 2.251417 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196309 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477503 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558002 8.809334 3.732672 4.832399 7.739390 22 C 7.283202 9.534988 4.877864 3.510335 8.358315 23 C 7.209310 9.425741 5.089825 2.592202 8.194230 24 C 6.387423 8.565378 4.252133 3.510752 7.376211 25 C 5.554385 7.757642 2.871245 4.833405 6.675342 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395692 4.503188 5.181388 11.507773 4.786469 28 C 5.481039 5.080230 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914088 6.303701 30 C 5.914328 5.426688 6.690327 13.789432 6.206286 31 C 4.907492 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209986 37 H 6.924965 9.126967 4.073590 5.635911 8.128601 38 H 8.113084 10.343741 5.835922 3.493380 9.155645 39 H 6.647532 8.716819 4.891954 3.494457 7.518466 40 H 5.144613 7.245261 2.525594 5.647240 6.244021 41 H 4.187489 4.578698 4.923092 10.697840 4.595472 42 H 7.121460 6.255962 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973313 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986856 2.989971 9.638037 6.684664 47 H 6.643143 7.932922 3.470416 10.546627 7.753332 48 H 6.086296 6.954978 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919752 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388047 6.411982 6.528074 6.146231 6.768953 22 C 9.270433 7.492053 7.594608 7.344519 7.885112 23 C 9.277144 7.683347 7.628590 7.543234 7.934186 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416449 5.641253 5.342358 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926047 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105396 8.352785 8.556145 8.275192 8.863440 39 H 8.648268 7.296830 6.938610 7.074619 7.214778 40 H 6.871315 5.155307 4.626807 4.613649 4.791259 41 H 4.049917 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959120 7.076886 8.932424 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379327 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582103 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707767 10.517476 9.376831 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978943 10.109830 10.189426 9.146401 7.884622 32 H 7.953400 8.405623 8.137992 7.374216 6.863394 33 H 9.106147 10.073641 10.139032 9.241097 8.182292 34 H 5.102327 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404975 42 H 11.923428 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324732 11.274524 10.011886 44 H 7.094914 8.253657 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440460 7.428090 7.307351 6.150501 4.919907 47 H 6.779513 7.936380 8.091958 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204489 33 H 3.176298 3.711917 4.125837 4.112278 3.624219 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766437 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340565 9.143429 10.514075 11.166312 10.527654 38 H 10.055268 10.628573 12.014137 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577457 40 H 5.892821 6.116293 7.454051 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993952 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764087 8.543514 5.214778 5.207965 37 H 9.150612 8.408801 9.278407 5.630681 6.818239 38 H 11.044607 9.160874 10.911475 7.021573 8.942623 39 H 9.440485 7.427977 9.520402 5.018693 8.083992 40 H 7.126380 6.498614 7.599710 2.751419 5.630538 41 H 3.369672 5.279330 4.275071 3.172779 4.523959 42 H 3.390752 7.975452 4.879345 6.933502 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750251 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803413 10.084942 7.322884 5.424660 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542894 9.235253 44 H 6.029997 7.106922 9.060898 8.305998 6.113332 45 H 4.832899 5.529019 7.345024 6.678308 4.606745 46 H 5.806809 6.876037 8.452961 6.377222 4.041444 47 H 5.372149 6.964944 8.865017 7.546038 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524731566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000023 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2463 2216. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000071 0.000000769 0.000000451 2 9 0.000000345 0.000001137 0.000000689 3 9 -0.000000505 0.000000264 -0.000000154 4 8 -0.000000128 -0.000000079 -0.000000112 5 7 0.000000736 -0.000000343 0.000000419 6 7 0.000000686 -0.000000524 0.000000141 7 7 0.000001314 -0.000000630 0.000000441 8 7 -0.000000072 0.000000080 -0.000000124 9 7 -0.000000395 -0.000002105 -0.000001186 10 6 0.000001039 -0.000000739 0.000000043 11 6 0.000000870 -0.000000160 0.000000467 12 6 0.000000605 0.000000277 0.000000333 13 6 -0.000000034 0.000000288 0.000000213 14 6 -0.000000190 0.000000653 0.000000188 15 6 -0.000000753 0.000000884 0.000000018 16 6 -0.000000266 0.000000485 0.000000200 17 6 -0.000000078 0.000000368 0.000000110 18 6 -0.000000165 0.000000000 -0.000000085 19 6 -0.000000409 -0.000001699 -0.000001045 20 6 -0.000000160 -0.000000458 -0.000000383 21 6 -0.000000036 -0.000000632 -0.000000235 22 6 -0.000000071 -0.000001054 -0.000000502 23 6 -0.000000214 -0.000001363 -0.000000747 24 6 -0.000000444 -0.000001163 -0.000000728 25 6 -0.000000404 -0.000000711 -0.000000600 26 6 -0.000000036 0.000000519 0.000000201 27 6 -0.000000237 0.000000287 0.000000013 28 6 -0.000000355 0.000000540 0.000000005 29 6 -0.000000137 0.000000861 0.000000339 30 6 0.000000052 0.000001088 0.000000589 31 6 0.000000056 0.000000950 0.000000426 32 1 0.000001093 -0.000001229 0.000000040 33 1 0.000000943 0.000000211 0.000000565 34 1 -0.000000187 -0.000000145 -0.000000176 35 1 -0.000000029 0.000000996 0.000000436 36 1 0.000000024 0.000000366 0.000000168 37 1 0.000000175 -0.000000437 -0.000000091 38 1 0.000000055 -0.000001159 -0.000000499 39 1 -0.000000642 -0.000001364 -0.000000993 40 1 -0.000000526 -0.000000626 -0.000000569 41 1 -0.000000386 -0.000000003 -0.000000183 42 1 -0.000000213 0.000001016 0.000000357 43 1 0.000000184 0.000001408 0.000000744 44 1 0.000000688 0.000000481 0.000000640 45 1 0.000000584 0.000000064 0.000000310 46 1 -0.000000843 0.000000543 -0.000000206 47 1 -0.000000846 0.000001082 0.000000028 48 1 -0.000000756 0.000001006 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000033 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -1.18D-11 DEPred=-1.90D-11 R= 6.23D-01 Trust test= 6.23D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.09373930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 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0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.767942D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979810 6.699716 2 9 0 -1.992312 10.817550 2.789943 3 9 0 2.392321 9.343746 -0.040618 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110682 11.215300 5.090259 6 7 0 2.126699 10.941879 5.936930 7 7 0 2.679309 12.653600 4.564462 8 7 0 -0.489483 7.380064 6.492419 9 7 0 3.766432 4.199195 11.971755 10 6 0 3.039814 11.829182 5.581829 11 6 0 1.457622 12.233496 4.281783 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352618 8.344860 4.380030 15 6 0 -1.370231 7.119805 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183674 7.277715 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110667 6.362363 10.063643 22 6 0 0.819960 5.786405 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265800 5.345161 9.011983 25 6 0 1.325334 5.920529 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303898 9.708457 0.660224 29 6 0 0.340393 10.492296 0.044440 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998009 11.886348 6.081053 33 1 0 0.798232 12.634422 3.524723 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980025 4.144365 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020753 6.775648 10.485741 38 1 0 0.630743 5.739031 11.979689 39 1 0 3.190684 4.948109 8.607401 40 1 0 1.513780 5.969380 7.105203 41 1 0 1.961271 8.671027 2.422525 42 1 0 0.463673 10.805039 -0.986293 43 1 0 -1.564408 11.471549 0.356839 44 1 0 -0.941922 11.087661 4.836914 45 1 0 -0.251068 10.115330 6.147007 46 1 0 -0.490835 6.496992 3.635824 47 1 0 -2.265880 6.520287 3.637772 48 1 0 -1.371857 7.427842 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447385 3.883070 5.609921 2.853082 0.000000 6 N 5.940218 5.185097 6.193195 3.086295 1.350518 7 N 7.633314 5.323912 5.678403 4.517539 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010129 10.180064 10 C 7.220190 5.842972 6.181306 4.074874 2.083277 11 C 6.595776 4.016533 5.282752 3.829007 1.345632 12 C 4.088688 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715505 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928280 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180421 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734757 10.828190 6.070656 7.055299 22 C 6.073735 9.959971 11.623378 6.957538 7.966092 23 C 6.764584 10.225696 11.202767 6.762264 8.013312 24 C 6.297178 9.316240 9.897185 5.605871 7.153513 25 C 4.981852 7.996980 8.961041 4.468038 6.129959 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008386 6.917924 6.820404 4.797002 3.125481 33 H 6.775816 3.409994 5.106987 4.323291 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605625 6.040246 6.851779 37 H 4.423350 8.746782 11.359948 6.573358 7.305117 38 H 6.769945 10.822347 12.672210 7.978556 8.813858 39 H 7.122434 9.754824 9.733819 5.794080 7.481602 40 H 4.926479 7.376917 7.951160 3.621219 5.634018 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316543 6.160255 3.362021 2.072115 45 H 3.497724 3.846417 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463405 4.388635 6.572771 3.946067 5.962720 48 H 4.611386 3.467147 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447359 0.000000 9 N 9.196283 11.292775 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978769 0.000000 11 C 2.203508 1.322465 5.677493 11.358532 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743767 6.946217 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894050 5.992583 17 C 6.040681 8.045471 2.306748 7.760500 7.356300 18 C 5.254925 7.380236 1.378678 6.862404 6.562652 19 C 8.263147 10.416504 6.486574 1.163234 9.130074 20 C 5.645783 7.885269 2.462908 5.393073 6.872464 21 C 6.558013 8.809348 3.732675 4.832399 7.739400 22 C 7.283207 9.534993 4.877866 3.510335 8.358317 23 C 7.209288 9.425713 5.089825 2.592202 8.194199 24 C 6.387375 8.565320 4.252131 3.510752 7.376151 25 C 5.554337 7.757588 2.871243 4.833405 6.675286 26 C 4.022043 4.382243 4.426712 11.344535 4.658224 27 C 4.395705 4.503181 5.181386 11.507768 4.786477 28 C 5.481055 5.080226 6.530860 12.820560 5.633212 29 C 6.173690 5.529228 7.207712 13.914083 6.303714 30 C 5.914340 5.426696 6.690327 13.789428 6.206298 31 C 4.907502 4.872138 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372864 9.687431 1.081956 33 H 3.232378 2.149390 6.170389 12.301041 3.147187 34 H 3.264261 5.060659 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209985 37 H 6.924999 9.127010 4.073596 5.635910 8.128639 38 H 8.113103 10.343764 5.835925 3.493380 9.155664 39 H 6.647462 8.716734 4.891950 3.494457 7.518379 40 H 5.144539 7.245179 2.525588 5.647239 6.243936 41 H 4.187502 4.578685 4.923090 10.697834 4.595476 42 H 7.121475 6.255966 8.280706 14.914972 7.129208 43 H 6.711352 6.091837 7.452587 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223266 3.753215 46 H 5.648326 6.986845 2.989975 9.638046 6.684660 47 H 6.643143 7.932917 3.470420 10.546635 7.753330 48 H 6.086302 6.954974 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672449 18 C 6.681891 4.387863 4.269908 3.670713 4.346586 19 C 10.396053 8.971871 8.927514 8.919752 9.263272 20 C 7.401561 5.369089 5.282514 4.933461 5.478187 21 C 8.388066 6.412001 6.528085 6.146234 6.768952 22 C 9.270442 7.492067 7.594616 7.344522 7.885112 23 C 9.277125 7.683343 7.628588 7.543235 7.934192 24 C 8.395065 6.839671 6.597504 6.598949 6.872915 25 C 7.416406 5.641231 5.342344 5.236996 5.562472 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655050 29 C 4.715407 5.090299 4.354601 5.125926 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417100 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131760 5.747490 5.876879 4.951727 5.671578 37 H 8.626676 6.565154 6.820546 6.312865 7.046645 38 H 10.105422 8.352809 8.556158 8.275196 8.863437 39 H 8.648199 7.296795 6.938588 7.074615 7.214792 40 H 6.871245 5.155266 4.626780 4.613644 4.791276 41 H 4.049900 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883201 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534457 6.863063 6.616155 11.491182 7.769879 32 H 6.779096 7.959113 7.076871 8.932380 7.177174 33 H 5.731349 7.622704 7.225768 11.308409 8.093552 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741356 2.729880 4.583013 2.163436 38 H 6.866340 5.069026 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672033 13.626734 9.876211 44 H 3.379334 5.139160 5.008481 9.884912 6.130426 45 H 2.556996 3.927573 3.540476 8.132488 4.485903 46 H 2.766967 4.795891 4.187358 8.573602 5.083723 47 H 2.690368 4.482029 4.395354 9.436033 5.582105 48 H 3.436368 5.706802 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030515 7.921752 6.711694 27 C 8.697515 9.604565 9.358080 8.135705 7.051838 28 C 10.080756 10.987750 10.716411 9.471826 8.412624 29 C 10.846393 11.853068 11.707764 10.517463 9.376818 30 C 10.332232 11.439088 11.456815 10.361068 9.131151 31 C 8.978954 10.109838 10.189424 9.146389 7.884610 32 H 7.953406 8.405620 8.137954 7.374147 6.863330 33 H 9.106168 10.073654 10.139017 9.241056 8.182253 34 H 5.102336 5.998092 5.845656 4.729260 3.534882 35 H 6.804446 8.074367 8.403125 7.546237 6.171274 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661635 7.387495 6.404960 42 H 11.923437 12.918997 12.744598 11.533580 10.414945 43 H 11.065225 12.224279 12.324731 11.274513 10.011875 44 H 7.094937 8.253674 8.566948 7.790827 6.554463 45 H 5.426280 6.526779 6.825525 6.107145 4.917426 46 H 6.440459 7.428091 7.307359 6.150515 4.919921 47 H 6.779506 7.936376 8.091964 7.127355 5.814955 48 H 7.831840 8.934887 8.934873 7.822103 6.539891 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614260 6.433260 7.194598 7.204504 33 H 3.176283 3.711893 4.125812 4.112261 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340585 9.143447 10.514093 11.166331 10.527674 38 H 10.055281 10.628585 12.014149 12.850214 12.390125 39 H 8.143774 8.172666 9.454020 10.591812 10.577437 40 H 5.892796 6.116266 7.454027 8.466876 8.313131 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653334 4.731678 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044007 4.993936 0.000000 35 H 2.835623 7.123658 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543532 5.214779 5.207965 37 H 9.150633 8.408835 9.278454 5.630698 6.818247 38 H 11.044621 9.160889 10.911504 7.021584 8.942627 39 H 9.440465 7.427878 9.520339 5.018672 8.083986 40 H 7.126359 6.498523 7.599647 2.751387 5.630532 41 H 3.369672 5.279339 4.275044 3.172778 4.523959 42 H 3.390752 7.975472 4.879328 6.933501 6.066879 43 H 2.136528 7.992445 4.119446 6.556798 4.579393 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023236 46 H 4.246722 7.427922 6.272327 2.645041 3.063049 47 H 4.425812 8.602357 6.839898 3.872952 2.511968 48 H 3.061887 7.887109 5.750240 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312100 0.000000 38 H 4.712102 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803429 10.084953 7.322859 5.424631 42 H 11.096205 12.249370 13.921531 11.566296 9.484653 43 H 9.735223 11.177732 13.144242 11.542875 9.235233 44 H 6.030012 7.106962 9.060924 8.305968 6.113298 45 H 4.832909 5.529060 7.345050 6.678276 4.606705 46 H 5.806805 6.876032 8.452959 6.377241 4.041466 47 H 5.372141 6.964928 8.865008 7.546062 5.158722 48 H 6.702956 8.111824 9.923884 8.087080 5.702594 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390174 6.053967 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904255 4.824942 48 H 3.557452 5.127819 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528111469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000014 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1332 709. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000021 0.000000816 0.000000316 2 9 0.000000310 0.000001138 0.000000708 3 9 -0.000000530 0.000000284 -0.000000153 4 8 -0.000000196 -0.000000058 -0.000000120 5 7 0.000000792 0.000000006 0.000000228 6 7 0.000000913 -0.000000743 0.000000214 7 7 0.000000909 -0.000000548 0.000000272 8 7 -0.000000259 0.000000062 -0.000000012 9 7 -0.000000380 -0.000002115 -0.000001168 10 6 0.000000999 -0.000000890 0.000000224 11 6 0.000001040 -0.000000091 0.000000397 12 6 0.000000465 0.000000114 0.000000396 13 6 0.000000072 0.000000338 0.000000134 14 6 -0.000000206 0.000000697 0.000000220 15 6 -0.000000679 0.000000818 -0.000000001 16 6 -0.000000113 0.000000523 0.000000106 17 6 0.000000056 0.000000324 0.000000144 18 6 -0.000000107 -0.000000043 -0.000000026 19 6 -0.000000349 -0.000001756 -0.000001001 20 6 -0.000000201 -0.000000455 -0.000000284 21 6 0.000000020 -0.000000608 -0.000000329 22 6 -0.000000053 -0.000001024 -0.000000525 23 6 -0.000000346 -0.000001284 -0.000000777 24 6 -0.000000482 -0.000001169 -0.000000821 25 6 -0.000000410 -0.000000770 -0.000000529 26 6 -0.000000042 0.000000532 0.000000227 27 6 -0.000000265 0.000000326 -0.000000003 28 6 -0.000000288 0.000000462 0.000000092 29 6 -0.000000175 0.000000895 0.000000309 30 6 0.000000055 0.000001109 0.000000505 31 6 0.000000135 0.000000906 0.000000522 32 1 0.000001123 -0.000001204 0.000000051 33 1 0.000001009 0.000000139 0.000000665 34 1 -0.000000185 -0.000000146 -0.000000167 35 1 -0.000000054 0.000000981 0.000000427 36 1 0.000000061 0.000000347 0.000000213 37 1 0.000000171 -0.000000390 -0.000000099 38 1 0.000000080 -0.000001147 -0.000000502 39 1 -0.000000650 -0.000001391 -0.000000979 40 1 -0.000000554 -0.000000632 -0.000000593 41 1 -0.000000382 0.000000012 -0.000000216 42 1 -0.000000211 0.000001015 0.000000352 43 1 0.000000174 0.000001409 0.000000748 44 1 0.000000691 0.000000492 0.000000572 45 1 0.000000574 0.000000067 0.000000371 46 1 -0.000000882 0.000000551 -0.000000222 47 1 -0.000000868 0.000001085 0.000000040 48 1 -0.000000759 0.000001019 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000032 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= 8.19D-12 DEPred=-8.77D-12 R=-9.34D-01 Trust test=-9.34D-01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.90696056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 -0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00001 0.00001 2.58366 D16 0.54527 0.00000 0.00000 0.00001 0.00001 0.54528 D17 1.55609 0.00000 0.00000 0.00001 0.00001 1.55611 D18 -0.59004 0.00000 0.00000 0.00001 0.00001 -0.59003 D19 -2.62842 0.00000 0.00000 0.00001 0.00001 -2.62841 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 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-0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.138794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653627 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039805 11.829202 5.581818 11 6 0 1.457599 12.233515 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819973 5.786431 10.912739 23 6 0 2.016239 5.273100 10.389650 24 6 0 2.265780 5.345117 9.011978 25 6 0 1.325318 5.920491 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081036 33 1 0 0.798199 12.634441 3.524738 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020722 6.775709 10.485747 38 1 0 0.630769 5.739083 11.979697 39 1 0 3.190650 4.948036 8.607393 40 1 0 1.513751 5.969317 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853086 0.000000 6 N 5.940216 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016523 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070647 7.055283 22 C 6.073735 9.959962 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468054 6.129996 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107015 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746761 11.359933 6.573339 7.305080 38 H 6.769947 10.822333 12.672199 7.978544 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481658 40 H 4.926476 7.376936 7.951184 3.621251 5.634079 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316543 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572773 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196309 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387423 8.565377 4.252132 3.510752 7.376210 25 C 5.554385 7.757641 2.871245 4.833405 6.675341 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395692 4.503187 5.181388 11.507773 4.786469 28 C 5.481039 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914087 6.303701 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209985 37 H 6.924967 9.126969 4.073590 5.635911 8.128604 38 H 8.113086 10.343743 5.835922 3.493380 9.155646 39 H 6.647531 8.716817 4.891954 3.494457 7.518464 40 H 5.144611 7.245259 2.525594 5.647240 6.244019 41 H 4.187489 4.578697 4.923092 10.697840 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129193 43 H 6.711341 6.091825 7.452587 14.704127 6.973313 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684664 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277144 7.683348 7.628590 7.543234 7.934186 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416449 5.641253 5.342358 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626634 6.565118 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648266 7.296829 6.938609 7.074618 7.214778 40 H 6.871313 5.155306 4.626806 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076886 8.932424 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707767 10.517475 9.376830 30 C 10.332222 11.439081 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884621 32 H 7.953401 8.405624 8.137992 7.374215 6.863393 33 H 9.106148 10.073642 10.139032 9.241096 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246783 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790844 6.554480 45 H 5.426259 6.526763 6.825527 6.107165 4.917447 46 H 6.440460 7.428090 7.307351 6.150501 4.919907 47 H 6.779513 7.936380 8.091957 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204489 33 H 3.176297 3.711916 4.125836 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143430 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454042 10.591833 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543514 5.214778 5.207965 37 H 9.150613 8.408803 9.278409 5.630682 6.818240 38 H 11.044608 9.160875 10.911477 7.021574 8.942624 39 H 9.440484 7.427975 9.520401 5.018692 8.083992 40 H 7.126380 6.498612 7.599709 2.751418 5.630537 41 H 3.369672 5.279330 4.275070 3.172779 4.523959 42 H 3.390752 7.975452 4.879344 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803413 10.084942 7.322883 5.424659 42 H 11.096203 12.249353 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144228 11.542893 9.235252 44 H 6.029997 7.106923 9.060899 8.305997 6.113331 45 H 4.832899 5.529021 7.345025 6.678307 4.606744 46 H 5.806809 6.876037 8.452960 6.377222 4.041444 47 H 5.372149 6.964943 8.865016 7.546039 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127821 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524914139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 413. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3256 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 413. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2440 612. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000069 0.000000771 0.000000427 2 9 0.000000335 0.000001142 0.000000689 3 9 -0.000000510 0.000000268 -0.000000155 4 8 -0.000000138 -0.000000075 -0.000000118 5 7 0.000000703 -0.000000327 0.000000407 6 7 0.000000711 -0.000000520 0.000000109 7 7 0.000001308 -0.000000590 0.000000419 8 7 -0.000000119 0.000000088 -0.000000128 9 7 -0.000000402 -0.000002099 -0.000001192 10 6 0.000001034 -0.000000768 0.000000081 11 6 0.000000913 -0.000000187 0.000000496 12 6 0.000000591 0.000000249 0.000000348 13 6 -0.000000020 0.000000315 0.000000193 14 6 -0.000000201 0.000000666 0.000000197 15 6 -0.000000734 0.000000873 0.000000020 16 6 -0.000000234 0.000000481 0.000000173 17 6 -0.000000071 0.000000356 0.000000139 18 6 -0.000000157 -0.000000002 -0.000000079 19 6 -0.000000378 -0.000001722 -0.000001019 20 6 -0.000000165 -0.000000464 -0.000000356 21 6 -0.000000032 -0.000000626 -0.000000255 22 6 -0.000000078 -0.000001047 -0.000000505 23 6 -0.000000232 -0.000001351 -0.000000746 24 6 -0.000000451 -0.000001163 -0.000000754 25 6 -0.000000412 -0.000000716 -0.000000592 26 6 -0.000000032 0.000000516 0.000000207 27 6 -0.000000250 0.000000296 0.000000014 28 6 -0.000000342 0.000000522 0.000000022 29 6 -0.000000142 0.000000867 0.000000332 30 6 0.000000047 0.000001093 0.000000575 31 6 0.000000074 0.000000939 0.000000446 32 1 0.000001083 -0.000001219 0.000000027 33 1 0.000000943 0.000000208 0.000000564 34 1 -0.000000178 -0.000000153 -0.000000168 35 1 -0.000000033 0.000000989 0.000000436 36 1 0.000000035 0.000000365 0.000000172 37 1 0.000000177 -0.000000430 -0.000000094 38 1 0.000000059 -0.000001159 -0.000000494 39 1 -0.000000636 -0.000001368 -0.000000991 40 1 -0.000000530 -0.000000623 -0.000000573 41 1 -0.000000381 -0.000000002 -0.000000189 42 1 -0.000000212 0.000001015 0.000000357 43 1 0.000000182 0.000001409 0.000000744 44 1 0.000000689 0.000000484 0.000000628 45 1 0.000000580 0.000000063 0.000000319 46 1 -0.000000852 0.000000544 -0.000000210 47 1 -0.000000852 0.000001082 0.000000031 48 1 -0.000000757 0.000001009 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000027 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 1.82D-12 DEPred=-8.14D-12 R=-2.23D-01 Trust test=-2.23D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.31821494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.446456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979811 6.699716 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110681 11.215300 5.090259 6 7 0 2.126699 10.941880 5.936928 7 7 0 2.679305 12.653604 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766430 4.199192 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457618 12.233499 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119804 3.456186 16 6 0 -1.475517 7.895924 5.810564 17 6 0 -2.183674 7.277717 8.054573 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819963 5.786411 10.912735 23 6 0 2.016243 5.273110 10.389650 24 6 0 2.265796 5.345153 9.011982 25 6 0 1.325331 5.920522 8.171773 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081051 33 1 0 0.798227 12.634425 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733867 7.070139 8.961169 37 1 0 -1.020747 6.775660 10.485742 38 1 0 0.630748 5.739042 11.979690 39 1 0 3.190677 4.948095 8.607399 40 1 0 1.513775 5.969368 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356839 44 1 0 -0.941923 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427841 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447383 3.883069 5.609920 2.853083 0.000000 6 N 5.940217 5.185096 6.193192 3.086294 1.350519 7 N 7.633312 5.323910 5.678404 4.517541 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139699 9.010129 10.180067 10 C 7.220189 5.842970 6.181305 4.074875 2.083277 11 C 6.595773 4.016531 5.282754 3.829009 1.345632 12 C 4.088686 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928279 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055295 22 C 6.073735 9.959969 11.623376 6.957536 7.966090 23 C 6.764583 10.225696 11.202767 6.762264 8.013314 24 C 6.297177 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961043 4.468041 6.129966 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008385 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106991 4.323294 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257894 10.605625 6.040246 6.851778 37 H 4.423350 8.746778 11.359945 6.573354 7.305109 38 H 6.769946 10.822344 12.672207 7.978553 8.813853 39 H 7.122434 9.754827 9.733823 5.794085 7.481612 40 H 4.926479 7.376921 7.951164 3.621225 5.634030 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150134 2.316543 6.160255 3.362021 2.072115 45 H 3.497722 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631256 5.190633 47 H 3.463407 4.388635 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447361 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978775 0.000000 11 C 2.203508 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040681 8.045470 2.306748 7.760500 7.356300 18 C 5.254926 7.380237 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130079 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209291 9.425717 5.089825 2.592202 8.194204 24 C 6.387383 8.565330 4.252131 3.510752 7.376161 25 C 5.554346 7.757597 2.871243 4.833405 6.675295 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481052 5.080227 6.530860 12.820561 5.633210 29 C 6.173688 5.529228 7.207712 13.914083 6.303712 30 C 5.914338 5.426695 6.690327 13.789428 6.206296 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687438 1.081956 33 H 3.232378 2.149390 6.170390 12.301044 3.147187 34 H 3.264261 5.060662 1.905896 8.162667 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933562 3.350827 7.717501 8.209985 37 H 6.924992 9.127001 4.073595 5.635910 8.128631 38 H 8.113098 10.343759 5.835925 3.493380 9.155659 39 H 6.647475 8.716748 4.891951 3.494457 7.518394 40 H 5.144552 7.245193 2.525589 5.647239 6.243951 41 H 4.187500 4.578687 4.923090 10.697835 4.595476 42 H 7.121472 6.255965 8.280706 14.914973 7.129206 43 H 6.711350 6.091835 7.452587 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526083 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932918 3.470419 10.546634 7.753330 48 H 6.086301 6.954974 4.179108 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214757 4.789599 4.817590 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971871 8.927514 8.919752 9.263271 20 C 7.401562 5.369088 5.282514 4.933461 5.478187 21 C 8.388062 6.411997 6.528082 6.146234 6.768952 22 C 9.270440 7.492064 7.594614 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934191 24 C 8.395072 6.839675 6.597507 6.598950 6.872913 25 C 7.416413 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753816 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602582 4.874223 5.926039 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671579 37 H 8.626667 6.565147 6.820542 6.312863 7.046646 38 H 10.105416 8.352804 8.556155 8.275196 8.863438 39 H 8.648210 7.296801 6.938592 7.074615 7.214789 40 H 6.871257 5.155273 4.626784 4.613645 4.791273 41 H 4.049903 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099716 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959114 7.076873 8.932387 7.177177 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171970 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876211 44 H 3.379333 5.139157 5.008480 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132488 4.485903 46 H 2.766967 4.795892 4.187358 8.573600 5.083722 47 H 2.690368 4.482030 4.395354 9.436032 5.582104 48 H 3.436368 5.706802 5.403095 10.241344 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697513 9.604564 9.358080 8.135707 7.051840 28 C 10.080754 10.987749 10.716411 9.471829 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953403 8.405619 8.137959 7.374158 6.863341 33 H 9.106164 10.073651 10.139019 9.241062 8.182260 34 H 5.102334 5.998091 5.845656 4.729262 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923435 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224277 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790830 6.554466 45 H 5.426276 6.526776 6.825525 6.107149 4.917429 46 H 6.440459 7.428091 7.307357 6.150513 4.919918 47 H 6.779508 7.936377 8.091963 7.127352 5.814952 48 H 7.831840 8.934887 8.934872 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614258 6.433258 7.194595 7.204502 33 H 3.176285 3.711896 4.125815 4.112263 3.624213 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312180 9.600519 10.033459 9.220988 37 H 8.340582 9.143443 10.514090 11.166328 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172670 9.454024 10.591815 10.577440 40 H 5.892801 6.116271 7.454031 8.466880 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402029 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044009 4.993939 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764081 8.543529 5.214779 5.207965 37 H 9.150629 8.408827 9.278445 5.630694 6.818245 38 H 11.044618 9.160884 10.911498 7.021582 8.942627 39 H 9.440469 7.427895 9.520349 5.018675 8.083987 40 H 7.126363 6.498539 7.599658 2.751392 5.630533 41 H 3.369672 5.279338 4.275048 3.172778 4.523959 42 H 3.390752 7.975469 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427923 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061887 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803426 10.084950 7.322863 5.424636 42 H 11.096205 12.249367 13.921529 11.566299 9.484657 43 H 9.735222 11.177728 13.144239 11.542878 9.235237 44 H 6.030009 7.106954 9.060919 8.305973 6.113304 45 H 4.832906 5.529052 7.345044 6.678281 4.606713 46 H 5.806806 6.876033 8.452960 6.377237 4.041462 47 H 5.372142 6.964931 8.865010 7.546057 5.158717 48 H 6.702957 8.111825 9.923884 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527814373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1282 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000001 0.000000807 0.000000342 2 9 0.000000310 0.000001137 0.000000707 3 9 -0.000000528 0.000000283 -0.000000152 4 8 -0.000000180 -0.000000064 -0.000000117 5 7 0.000000764 -0.000000090 0.000000290 6 7 0.000000879 -0.000000713 0.000000179 7 7 0.000001018 -0.000000583 0.000000366 8 7 -0.000000230 0.000000081 -0.000000082 9 7 -0.000000359 -0.000002126 -0.000001150 10 6 0.000001012 -0.000000822 0.000000156 11 6 0.000001007 -0.000000095 0.000000396 12 6 0.000000490 0.000000149 0.000000392 13 6 0.000000054 0.000000325 0.000000144 14 6 -0.000000213 0.000000691 0.000000228 15 6 -0.000000688 0.000000829 0.000000001 16 6 -0.000000112 0.000000516 0.000000124 17 6 -0.000000013 0.000000342 0.000000149 18 6 -0.000000140 -0.000000029 -0.000000041 19 6 -0.000000536 -0.000001642 -0.000001168 20 6 -0.000000180 -0.000000465 -0.000000281 21 6 0.000000005 -0.000000613 -0.000000261 22 6 0.000000073 -0.000001084 -0.000000563 23 6 -0.000000258 -0.000001339 -0.000000708 24 6 -0.000000489 -0.000001186 -0.000000668 25 6 -0.000000359 -0.000000786 -0.000000556 26 6 -0.000000047 0.000000535 0.000000221 27 6 -0.000000259 0.000000322 -0.000000006 28 6 -0.000000297 0.000000474 0.000000082 29 6 -0.000000174 0.000000891 0.000000316 30 6 0.000000058 0.000001104 0.000000512 31 6 0.000000131 0.000000911 0.000000508 32 1 0.000001103 -0.000001213 0.000000043 33 1 0.000000979 0.000000161 0.000000632 34 1 -0.000000190 -0.000000144 -0.000000170 35 1 -0.000000049 0.000000980 0.000000427 36 1 0.000000065 0.000000349 0.000000207 37 1 0.000000168 -0.000000380 -0.000000102 38 1 0.000000068 -0.000001131 -0.000000518 39 1 -0.000000674 -0.000001386 -0.000000992 40 1 -0.000000563 -0.000000634 -0.000000602 41 1 -0.000000379 0.000000010 -0.000000212 42 1 -0.000000211 0.000001014 0.000000354 43 1 0.000000175 0.000001408 0.000000748 44 1 0.000000691 0.000000488 0.000000576 45 1 0.000000576 0.000000067 0.000000365 46 1 -0.000000876 0.000000547 -0.000000221 47 1 -0.000000864 0.000001086 0.000000038 48 1 -0.000000759 0.000001016 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000035 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 4.18D-11 DEPred=-5.45D-12 R=-7.68D+00 Trust test=-7.68D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.63385050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 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0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.149432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992312 10.817540 2.789941 3 9 0 2.392334 9.343760 -0.040611 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110671 11.215307 5.090259 6 7 0 2.126699 10.941886 5.936916 7 7 0 2.679276 12.653633 4.564468 8 7 0 -0.489480 7.380056 6.492416 9 7 0 3.766420 4.199170 11.971752 10 6 0 3.039800 11.829206 5.581819 11 6 0 1.457592 12.233519 4.281793 12 6 0 -0.109582 10.439130 5.114534 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352612 8.344852 4.380027 15 6 0 -1.370216 7.119796 3.456185 16 6 0 -1.475513 7.895920 5.810562 17 6 0 -2.183669 7.277725 8.054575 18 6 0 -0.864118 7.030265 7.772277 19 6 0 2.981142 4.681217 11.261764 20 6 0 0.123521 6.433290 8.681887 21 6 0 -0.110645 6.362407 10.063649 22 6 0 0.819980 5.786444 10.912740 23 6 0 2.016238 5.273098 10.389649 24 6 0 2.265773 5.345101 9.011976 25 6 0 1.325311 5.920476 8.171766 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188945 9.284088 1.975300 28 6 0 1.303908 9.708465 0.660228 29 6 0 0.340400 10.492300 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436036 2.100111 32 1 0 3.997999 11.886377 6.081036 33 1 0 0.798191 12.634447 3.524744 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980014 4.144358 36 1 0 -2.733860 7.070151 8.961173 37 1 0 -1.020709 6.775734 10.485750 38 1 0 0.630781 5.739106 11.979699 39 1 0 3.190638 4.948009 8.607389 40 1 0 1.513740 5.969292 7.105191 41 1 0 1.961282 8.671036 2.422530 42 1 0 0.463681 10.805044 -0.986290 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941931 11.087651 4.836917 45 1 0 -0.251067 10.115324 6.147009 46 1 0 -0.490820 6.496986 3.635827 47 1 0 -2.265865 6.520276 3.637768 48 1 0 -1.371839 7.427832 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928092 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447372 3.883064 5.609918 2.853087 0.000000 6 N 5.940213 5.185091 6.193174 3.086291 1.350519 7 N 7.633299 5.323901 5.678411 4.517556 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349134 12.699270 13.139703 9.010132 10.180085 10 C 7.220182 5.842962 6.181293 4.074881 2.083277 11 C 6.595757 4.016523 5.282767 3.829024 1.345632 12 C 4.088673 3.015227 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715514 3.808438 5.597356 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269135 17 C 1.714592 6.346911 9.525773 4.976481 5.928271 18 C 2.543190 6.359242 8.774849 4.071425 5.348607 19 C 8.188743 11.582810 12.240494 7.975552 9.180440 20 C 3.982807 7.642867 9.471026 4.747996 6.061513 21 C 4.699172 8.734742 10.828179 6.070642 7.055272 22 C 6.073735 9.959959 11.623368 6.957526 7.966075 23 C 6.764582 10.225696 11.202770 6.762266 8.013328 24 C 6.297175 9.316254 9.897203 5.605890 7.153561 25 C 4.981849 7.996993 8.961058 4.468059 6.130008 26 C 5.268142 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932235 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681703 32 H 8.008382 6.917914 6.820383 4.797005 3.125481 33 H 6.775790 3.409984 5.107022 4.323313 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257887 10.605625 6.040244 6.851768 37 H 4.423353 8.746752 11.359925 6.573330 7.305061 38 H 6.769947 10.822327 12.672192 7.978537 8.813822 39 H 7.122431 9.754848 9.733849 5.794112 7.481677 40 H 4.926474 7.376943 7.951192 3.621264 5.634101 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374774 2.555546 4.510125 5.769686 5.443066 44 H 4.150114 2.316543 6.160257 3.362021 2.072114 45 H 3.497711 3.846419 6.772704 2.720713 2.044753 46 H 4.208351 4.651579 5.471097 2.631255 5.190635 47 H 3.463420 4.388636 6.572774 3.946066 5.962721 48 H 4.611394 3.467151 4.882060 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447373 0.000000 9 N 9.196312 11.292816 7.632420 0.000000 10 C 1.321811 1.358183 5.751517 9.978811 0.000000 11 C 2.203509 1.322465 5.677504 11.358561 2.087323 12 C 2.435166 3.603378 3.376509 10.048977 3.474087 13 C 3.297620 4.423128 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477502 10.051142 5.733961 15 C 5.743764 6.946224 3.172086 10.364843 6.793019 16 C 4.719090 6.438234 1.305107 8.894048 5.992589 17 C 6.040681 8.045462 2.306748 7.760498 7.356298 18 C 5.254933 7.380241 1.378678 6.862402 6.562662 19 C 8.263175 10.416540 6.486573 1.163234 9.130113 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.557992 8.809324 3.732671 4.832399 7.739380 22 C 7.283194 9.534979 4.877863 3.510335 8.358307 23 C 7.209312 9.425744 5.089824 2.592202 8.194233 24 C 6.387436 8.565392 4.252133 3.510752 7.376226 25 C 5.554398 7.757656 2.871246 4.833404 6.675357 26 C 4.022031 4.382245 4.426713 11.344538 4.658216 27 C 4.395689 4.503189 5.181388 11.507772 4.786468 28 C 5.481036 5.080230 6.530861 12.820564 5.633199 29 C 6.173673 5.529225 7.207713 13.914087 6.303699 30 C 5.914326 5.426688 6.690327 13.789431 6.206284 31 C 4.907491 4.872131 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372882 9.687482 1.081956 33 H 3.232378 2.149390 6.170397 12.301066 3.147187 34 H 3.264265 5.060678 1.905897 8.162669 4.412981 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910969 8.933551 3.350827 7.717497 8.209981 37 H 6.924947 9.126947 4.073588 5.635911 8.128582 38 H 8.113071 10.343726 5.835921 3.493379 9.155630 39 H 6.647552 8.716842 4.891955 3.494456 7.518490 40 H 5.144636 7.245286 2.525596 5.647240 6.244046 41 H 4.187486 4.578700 4.923092 10.697839 4.595471 42 H 7.121457 6.255962 8.280707 14.914976 7.129191 43 H 6.711339 6.091825 7.452587 14.704127 6.973312 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526087 4.187405 2.767281 9.223271 3.753217 46 H 5.648323 6.986858 2.989969 9.638034 6.684664 47 H 6.643143 7.932923 3.470415 10.546624 7.753332 48 H 6.086295 6.954979 4.179104 11.326742 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798815 2.543742 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534456 0.000000 16 C 5.454814 2.969535 2.522536 1.504352 2.481239 17 C 7.214745 4.789588 4.817586 3.915574 4.672455 18 C 6.681891 4.387857 4.269906 3.670712 4.346585 19 C 10.396079 8.971877 8.927517 8.919751 9.263263 20 C 7.401569 5.369087 5.282514 4.933461 5.478184 21 C 8.388038 6.411974 6.528069 6.146229 6.768954 22 C 9.270425 7.492047 7.594604 7.344518 7.885112 23 C 9.277146 7.683347 7.628590 7.543234 7.934184 24 C 8.395122 6.839700 6.597521 6.598952 6.872901 25 C 7.416461 5.641261 5.342362 5.236999 5.562458 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753828 3.588186 2.534659 3.622759 3.664217 28 C 4.417607 4.729976 3.809727 4.770057 4.655054 29 C 4.715411 5.090298 4.354601 5.125926 5.093131 30 C 4.371145 4.400294 3.851730 4.424434 4.633800 31 C 3.675128 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643812 33 H 1.081054 2.858479 3.602592 4.874226 5.926049 34 H 4.417117 2.666546 1.923658 2.469574 3.064858 35 H 4.905211 2.735922 2.168879 1.093349 2.154189 36 H 8.131742 5.747476 5.876874 4.951728 5.671585 37 H 8.626614 6.565103 6.820517 6.312855 7.046653 38 H 10.105383 8.352775 8.556138 8.275190 8.863441 39 H 8.648287 7.296841 6.938616 7.074620 7.214773 40 H 6.871336 5.155321 4.626816 4.613651 4.791253 41 H 4.049919 3.829036 2.726348 3.862652 3.817547 42 H 5.548072 6.138614 5.438495 6.176473 6.056386 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610838 5.699172 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028467 2.502827 3.717664 1.403255 22 C 5.979248 4.406238 3.774358 2.452338 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800870 24 C 5.545535 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764146 2.486930 3.718282 1.402677 26 C 3.865284 6.247859 5.755889 10.289687 6.762625 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097204 31 C 4.534456 6.863058 6.616153 11.491184 7.769878 32 H 6.779103 7.959116 7.076885 8.932428 7.177197 33 H 5.731346 7.622685 7.225764 11.308431 8.093556 34 H 2.422300 4.171968 3.156872 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828980 2.741364 2.729879 4.583014 2.163435 38 H 6.866337 5.069031 4.648033 2.675585 3.408045 39 H 6.187519 5.883566 4.634031 2.675962 3.408639 40 H 3.784653 4.035363 2.687912 4.592331 2.152666 41 H 4.887855 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923135 10.616100 43 H 6.521969 8.787875 8.672030 13.626737 9.876210 44 H 3.379325 5.139141 5.008471 9.884915 6.130420 45 H 2.556994 3.927560 3.540469 8.132492 4.485900 46 H 2.766967 4.795897 4.187357 8.573590 5.083718 47 H 2.690369 4.482039 4.395356 9.436023 5.582102 48 H 3.436368 5.706807 5.403095 10.241337 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411530 1.386173 0.000000 26 C 8.036081 9.076927 9.030517 7.921768 6.711711 27 C 8.697502 9.604555 9.358082 8.135722 7.051856 28 C 10.080744 10.987740 10.716413 9.471843 8.412641 29 C 10.846380 11.853057 11.707766 10.517479 9.376834 30 C 10.332218 11.439077 11.456816 10.361083 9.131166 31 C 8.978939 10.109826 10.189426 9.146404 7.884625 32 H 7.953389 8.405614 8.137995 7.374232 6.863409 33 H 9.106138 10.073634 10.139033 9.241107 8.182302 34 H 5.102323 5.998082 5.845657 4.729277 3.534902 35 H 6.804441 8.074364 8.403125 7.546242 6.171279 36 H 2.932169 4.252799 5.275734 5.289112 4.292061 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246778 9.039198 8.661638 7.387513 6.404979 42 H 11.923424 12.918986 12.744600 11.533596 10.414961 43 H 11.065210 12.224267 12.324732 11.274528 10.011889 44 H 7.094906 8.253651 8.566949 7.790851 6.554487 45 H 5.426249 6.526756 6.825527 6.107172 4.917455 46 H 6.440461 7.428090 7.307349 6.150497 4.919902 47 H 6.779517 7.936382 8.091956 7.127334 5.814933 48 H 7.831841 8.934886 8.934865 7.822090 6.539879 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614246 6.433241 7.194577 7.204487 33 H 3.176301 3.711922 4.125842 4.112282 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340558 9.143422 10.514068 11.166305 10.527647 38 H 10.055262 10.628567 12.014131 12.850195 12.390105 39 H 8.143802 8.172695 9.454049 10.591839 10.577463 40 H 5.892829 6.116301 7.454059 8.466906 8.313159 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324182 3.653340 4.731684 5.436129 5.219461 47 H 4.007231 4.726327 5.636805 5.956642 5.402030 48 H 2.666371 3.192233 3.926184 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044019 4.993955 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861265 8.764082 8.543508 5.214777 5.207965 37 H 9.150605 8.408781 9.278389 5.630674 6.818237 38 H 11.044602 9.160858 10.911462 7.021568 8.942622 39 H 9.440491 7.428003 9.520420 5.018699 8.083993 40 H 7.126388 6.498640 7.599730 2.751431 5.630540 41 H 3.369672 5.279328 4.275077 3.172779 4.523959 42 H 3.390752 7.975449 4.879348 6.933501 6.066877 43 H 2.136528 7.992427 4.119447 6.556798 4.579390 44 H 2.813770 5.156423 2.672527 3.645167 2.555726 45 H 4.109714 4.603861 3.784599 2.558796 3.023242 46 H 4.246726 7.427925 6.272345 2.645036 3.063049 47 H 4.425813 8.602359 6.839905 3.872949 2.511967 48 H 3.061890 7.887105 5.750254 3.740993 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312120 0.000000 38 H 4.712111 2.456400 0.000000 39 H 6.303041 4.960268 4.307108 0.000000 40 H 4.764311 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803406 10.084936 7.322890 5.424669 42 H 11.096203 12.249345 13.921513 11.566323 9.484682 43 H 9.735217 11.177705 13.144222 11.542899 9.235260 44 H 6.029992 7.106908 9.060888 8.306009 6.113345 45 H 4.832894 5.529004 7.345013 6.678319 4.606760 46 H 5.806811 6.876040 8.452962 6.377216 4.041436 47 H 5.372153 6.964950 8.865021 7.546030 5.158684 48 H 6.702962 8.111828 9.923885 8.087063 5.702575 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410882 47 H 4.896053 6.869612 5.980936 4.904251 4.824943 48 H 3.557452 5.127822 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525143025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000018 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 3549 3406. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000047 0.000000783 0.000000415 2 9 0.000000346 0.000001138 0.000000684 3 9 -0.000000505 0.000000264 -0.000000157 4 8 -0.000000157 -0.000000069 -0.000000110 5 7 0.000000823 -0.000000229 0.000000386 6 7 0.000000670 -0.000000539 0.000000123 7 7 0.000001223 -0.000000535 0.000000302 8 7 -0.000000113 0.000000057 -0.000000033 9 7 -0.000000390 -0.000002110 -0.000001182 10 6 0.000001027 -0.000000868 0.000000169 11 6 0.000000836 -0.000000217 0.000000475 12 6 0.000000608 0.000000259 0.000000340 13 6 -0.000000000 0.000000310 0.000000198 14 6 -0.000000193 0.000000648 0.000000176 15 6 -0.000000742 0.000000876 0.000000015 16 6 -0.000000274 0.000000502 0.000000176 17 6 -0.000000000 0.000000349 0.000000118 18 6 -0.000000115 -0.000000017 -0.000000083 19 6 -0.000000294 -0.000001769 -0.000000944 20 6 -0.000000191 -0.000000445 -0.000000392 21 6 -0.000000025 -0.000000625 -0.000000285 22 6 -0.000000174 -0.000001002 -0.000000480 23 6 -0.000000252 -0.000001338 -0.000000772 24 6 -0.000000451 -0.000001145 -0.000000855 25 6 -0.000000443 -0.000000703 -0.000000581 26 6 -0.000000021 0.000000508 0.000000202 27 6 -0.000000256 0.000000293 0.000000025 28 6 -0.000000346 0.000000525 0.000000020 29 6 -0.000000137 0.000000864 0.000000326 30 6 0.000000037 0.000001095 0.000000591 31 6 0.000000063 0.000000944 0.000000443 32 1 0.000001124 -0.000001211 0.000000044 33 1 0.000000989 0.000000195 0.000000603 34 1 -0.000000178 -0.000000146 -0.000000179 35 1 -0.000000035 0.000000995 0.000000437 36 1 0.000000021 0.000000362 0.000000176 37 1 0.000000177 -0.000000443 -0.000000091 38 1 0.000000057 -0.000001168 -0.000000487 39 1 -0.000000624 -0.000001366 -0.000000989 40 1 -0.000000521 -0.000000622 -0.000000560 41 1 -0.000000389 -0.000000000 -0.000000189 42 1 -0.000000213 0.000001017 0.000000354 43 1 0.000000183 0.000001410 0.000000742 44 1 0.000000688 0.000000477 0.000000639 45 1 0.000000576 0.000000065 0.000000314 46 1 -0.000000851 0.000000547 -0.000000207 47 1 -0.000000851 0.000001081 0.000000030 48 1 -0.000000757 0.000001007 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000033 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -1.91D-11 DEPred=-1.15D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.40356567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 -0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07539 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55338 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.58367 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00001 -0.00001 1.55610 D18 -0.59003 -0.00000 0.00000 -0.00002 -0.00002 -0.59004 D19 -2.62841 -0.00000 0.00000 -0.00002 -0.00002 -2.62842 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D28 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00000 -0.00000 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00000 -0.00000 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00000 -0.00000 -1.13757 D37 0.97682 0.00000 0.00000 -0.00000 -0.00000 0.97682 D38 3.09100 -0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07122 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02611 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D47 -1.08139 -0.00000 0.00000 -0.00000 -0.00000 -1.08139 D48 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 0.00000 0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00000 0.00000 -2.10950 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00853 0.00000 0.00000 -0.00000 -0.00000 1.00853 D55 3.10335 0.00000 0.00000 -0.00000 -0.00000 3.10335 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13114 -0.00000 0.00000 -0.00000 -0.00000 -1.13114 D58 0.96368 -0.00000 0.00000 -0.00000 -0.00000 0.96368 D59 3.05349 -0.00000 0.00000 -0.00000 -0.00000 3.05349 D60 3.08752 0.00000 0.00000 -0.00000 -0.00000 3.08752 D61 -1.10084 -0.00000 0.00000 -0.00000 -0.00000 -1.10084 D62 0.98896 0.00000 0.00000 -0.00000 -0.00000 0.98896 D63 2.36277 0.00000 0.00000 0.00001 0.00001 2.36278 D64 -0.80736 0.00000 0.00000 0.00001 0.00001 -0.80735 D65 -1.76915 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12909 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.063289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392324 9.343748 -0.040616 4 8 0 1.083738 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090259 6 7 0 2.126699 10.941881 5.936928 7 7 0 2.679303 12.653605 4.564463 8 7 0 -0.489482 7.380062 6.492419 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039811 11.829187 5.581827 11 6 0 1.457617 12.233500 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183066 14 6 0 -1.352617 8.344858 4.380030 15 6 0 -1.370228 7.119803 3.456187 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981149 4.681233 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110663 6.362370 10.063644 22 6 0 0.819964 5.786412 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265795 5.345150 9.011982 25 6 0 1.325330 5.920520 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975298 28 6 0 1.303900 9.708458 0.660225 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886354 6.081050 33 1 0 0.798225 12.634425 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210777 8.980023 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020745 6.775663 10.485742 38 1 0 0.630750 5.739044 11.979690 39 1 0 3.190676 4.948091 8.607399 40 1 0 1.513773 5.969364 7.105201 41 1 0 1.961273 8.671028 2.422527 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087659 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490832 6.496991 3.635825 47 1 0 -2.265877 6.520285 3.637772 48 1 0 -1.371853 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609920 2.853083 0.000000 6 N 5.940216 5.185096 6.193192 3.086294 1.350518 7 N 7.633311 5.323910 5.678403 4.517542 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349135 12.699268 13.139699 9.010129 10.180068 10 C 7.220188 5.842970 6.181304 4.074875 2.083277 11 C 6.595771 4.016531 5.282754 3.829009 1.345632 12 C 4.088684 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180424 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055294 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764583 10.225696 11.202767 6.762264 8.013315 24 C 6.297177 9.316243 9.897188 5.605874 7.153522 25 C 4.981851 7.996982 8.961043 4.468041 6.129968 26 C 5.268146 2.374805 3.627136 2.359971 3.017736 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008384 6.917923 6.820401 4.797002 3.125481 33 H 6.775811 3.409992 5.106992 4.323295 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851777 37 H 4.423350 8.746777 11.359944 6.573353 7.305108 38 H 6.769946 10.822343 12.672206 7.978553 8.813852 39 H 7.122434 9.754828 9.733824 5.794086 7.481615 40 H 4.926479 7.376922 7.951165 3.621227 5.634033 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124656 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150132 2.316543 6.160256 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720714 2.044752 46 H 4.208345 4.651577 5.471091 2.631255 5.190633 47 H 3.463409 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882059 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454158 6.447361 0.000000 9 N 9.196288 11.292782 7.632421 0.000000 10 C 1.321811 1.358183 5.751504 9.978777 0.000000 11 C 2.203509 1.322465 5.677495 11.358537 2.087324 12 C 2.435165 3.603378 3.376508 10.048971 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364850 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254927 7.380237 1.378678 6.862403 6.562654 19 C 8.263152 10.416510 6.486573 1.163234 9.130081 20 C 5.645786 7.885271 2.462908 5.393073 6.872467 21 C 6.558010 8.809344 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209293 9.425718 5.089825 2.592202 8.194205 24 C 6.387386 8.565333 4.252131 3.510752 7.376164 25 C 5.554348 7.757600 2.871243 4.833405 6.675298 26 C 4.022041 4.382243 4.426712 11.344535 4.658222 27 C 4.395703 4.503182 5.181387 11.507768 4.786475 28 C 5.481052 5.080226 6.530860 12.820561 5.633210 29 C 6.173688 5.529227 7.207713 13.914083 6.303712 30 C 5.914338 5.426694 6.690327 13.789428 6.206296 31 C 4.907500 4.872136 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372868 9.687440 1.081956 33 H 3.232378 2.149389 6.170391 12.301045 3.147187 34 H 3.264262 5.060662 1.905896 8.162667 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933561 3.350827 7.717501 8.209984 37 H 6.924990 9.126999 4.073595 5.635910 8.128629 38 H 8.113097 10.343758 5.835924 3.493380 9.155658 39 H 6.647479 8.716752 4.891951 3.494457 7.518399 40 H 5.144556 7.245197 2.525590 5.647239 6.243956 41 H 4.187500 4.578687 4.923090 10.697835 4.595475 42 H 7.121472 6.255965 8.280706 14.914973 7.129205 43 H 6.711350 6.091835 7.452587 14.704124 6.973324 44 H 3.263085 3.954706 4.085544 10.978412 4.118128 45 H 2.526083 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638043 6.684660 47 H 6.643143 7.932918 3.470419 10.546633 7.753330 48 H 6.086301 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672451 18 C 6.681891 4.387862 4.269907 3.670713 4.346585 19 C 10.396058 8.971872 8.927514 8.919752 9.263270 20 C 7.401562 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270440 7.492064 7.594614 7.344522 7.885112 23 C 9.277128 7.683344 7.628588 7.543235 7.934190 24 C 8.395075 6.839677 6.597507 6.598950 6.872912 25 C 7.416415 5.641236 5.342347 5.236996 5.562469 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753816 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602582 4.874223 5.926040 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131756 5.747487 5.876878 4.951727 5.671580 37 H 8.626665 6.565145 6.820541 6.312863 7.046646 38 H 10.105415 8.352803 8.556155 8.275195 8.863438 39 H 8.648214 7.296803 6.938593 7.074615 7.214788 40 H 6.871261 5.155276 4.626786 4.613645 4.791271 41 H 4.049903 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959113 7.076874 8.932389 7.177178 33 H 5.731348 7.622700 7.225768 11.308413 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741358 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883570 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787879 8.672032 13.626735 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927570 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706803 5.403095 10.241343 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711697 27 C 8.697512 9.604563 9.358080 8.135707 7.051841 28 C 10.080754 10.987748 10.716411 9.471829 8.412627 29 C 10.846391 11.853066 11.707764 10.517466 9.376821 30 C 10.332229 11.439086 11.456815 10.361070 9.131154 31 C 8.978952 10.109836 10.189425 9.146392 7.884613 32 H 7.953403 8.405619 8.137962 7.374162 6.863344 33 H 9.106163 10.073651 10.139020 9.241065 8.182262 34 H 5.102334 5.998090 5.845656 4.729263 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246787 9.039206 8.661635 7.387497 6.404963 42 H 11.923434 12.918995 12.744598 11.533582 10.414948 43 H 11.065222 12.224277 12.324731 11.274516 10.011877 44 H 7.094931 8.253670 8.566948 7.790831 6.554467 45 H 5.426275 6.526775 6.825526 6.107150 4.917431 46 H 6.440459 7.428090 7.307356 6.150511 4.919917 47 H 6.779507 7.936377 8.091962 7.127350 5.814950 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626029 5.614258 6.433257 7.194594 7.204501 33 H 3.176286 3.711897 4.125816 4.112263 3.624213 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340581 9.143442 10.514089 11.166327 10.527669 38 H 10.055277 10.628582 12.014145 12.850210 12.390121 39 H 8.143779 8.172670 9.454025 10.591816 10.577441 40 H 5.892802 6.116272 7.454032 8.466881 8.313135 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490851 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731679 5.436124 5.219457 47 H 4.007230 4.726325 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926183 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044010 4.993939 0.000000 35 H 2.835623 7.123659 4.774170 3.473888 0.000000 36 H 7.861269 8.764081 8.543528 5.214779 5.207965 37 H 9.150628 8.408825 9.278443 5.630694 6.818245 38 H 11.044618 9.160884 10.911497 7.021581 8.942626 39 H 9.440470 7.427901 9.520353 5.018676 8.083987 40 H 7.126364 6.498543 7.599661 2.751394 5.630533 41 H 3.369672 5.279337 4.275048 3.172778 4.523959 42 H 3.390752 7.975468 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764322 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084949 7.322864 5.424637 42 H 11.096204 12.249366 13.921528 11.566300 9.484658 43 H 9.735222 11.177728 13.144238 11.542879 9.235238 44 H 6.030008 7.106953 9.060917 8.305975 6.113306 45 H 4.832905 5.529050 7.345043 6.678283 4.606715 46 H 5.806806 6.876033 8.452959 6.377236 4.041460 47 H 5.372143 6.964932 8.865009 7.546055 5.158715 48 H 6.702957 8.111825 9.923883 8.087076 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527963446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2460 1408. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000046 0.000000795 0.000000334 2 9 0.000000295 0.000001143 0.000000716 3 9 -0.000000543 0.000000289 -0.000000143 4 8 -0.000000165 -0.000000064 -0.000000134 5 7 0.000000583 -0.000000066 0.000000185 6 7 0.000001059 -0.000000777 0.000000324 7 7 0.000000898 -0.000000693 0.000000417 8 7 -0.000000216 0.000000079 -0.000000111 9 7 -0.000000436 -0.000002078 -0.000001218 10 6 0.000001011 -0.000000715 0.000000060 11 6 0.000001256 0.000000053 0.000000380 12 6 0.000000400 0.000000050 0.000000390 13 6 0.000000061 0.000000320 0.000000142 14 6 -0.000000213 0.000000704 0.000000252 15 6 -0.000000676 0.000000820 0.000000006 16 6 -0.000000165 0.000000541 0.000000066 17 6 -0.000000015 0.000000339 0.000000148 18 6 -0.000000171 -0.000000045 0.000000052 19 6 -0.000000200 -0.000001851 -0.000000867 20 6 -0.000000179 -0.000000467 -0.000000256 21 6 0.000000001 -0.000000600 -0.000000331 22 6 -0.000000096 -0.000001005 -0.000000512 23 6 -0.000000405 -0.000001250 -0.000000821 24 6 -0.000000465 -0.000001175 -0.000000868 25 6 -0.000000412 -0.000000766 -0.000000547 26 6 -0.000000048 0.000000540 0.000000237 27 6 -0.000000238 0.000000322 -0.000000032 28 6 -0.000000290 0.000000467 0.000000082 29 6 -0.000000174 0.000000890 0.000000324 30 6 0.000000072 0.000001104 0.000000484 31 6 0.000000122 0.000000923 0.000000507 32 1 0.000001061 -0.000001226 0.000000032 33 1 0.000000962 0.000000136 0.000000643 34 1 -0.000000189 -0.000000152 -0.000000153 35 1 -0.000000049 0.000000977 0.000000428 36 1 0.000000081 0.000000352 0.000000199 37 1 0.000000186 -0.000000381 -0.000000099 38 1 0.000000094 -0.000001143 -0.000000483 39 1 -0.000000638 -0.000001409 -0.000000974 40 1 -0.000000558 -0.000000639 -0.000000602 41 1 -0.000000376 0.000000008 -0.000000210 42 1 -0.000000212 0.000001012 0.000000359 43 1 0.000000174 0.000001407 0.000000752 44 1 0.000000689 0.000000511 0.000000561 45 1 0.000000580 0.000000064 0.000000397 46 1 -0.000000881 0.000000548 -0.000000223 47 1 -0.000000865 0.000001090 0.000000041 48 1 -0.000000759 0.000001022 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000629 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 0.000000046 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= -1.14D-11 DEPred=-1.06D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.01173199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07539 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 -0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11255 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81914 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 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D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.667555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979821 6.699717 2 9 0 -1.992312 10.817538 2.789941 3 9 0 2.392338 9.343763 -0.040609 4 8 0 1.083744 8.428031 4.481596 5 7 0 1.110669 11.215309 5.090258 6 7 0 2.126699 10.941890 5.936913 7 7 0 2.679269 12.653640 4.564467 8 7 0 -0.489480 7.380054 6.492416 9 7 0 3.766418 4.199163 11.971751 10 6 0 3.039797 11.829213 5.581816 11 6 0 1.457585 12.233524 4.281794 12 6 0 -0.109583 10.439129 5.114534 13 6 0 -0.053055 9.196328 4.183066 14 6 0 -1.352611 8.344851 4.380027 15 6 0 -1.370213 7.119794 3.456185 16 6 0 -1.475513 7.895919 5.810561 17 6 0 -2.183667 7.277728 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981140 4.681212 11.261764 20 6 0 0.123521 6.433290 8.681887 21 6 0 -0.110640 6.362415 10.063650 22 6 0 0.819984 5.786451 10.912741 23 6 0 2.016237 5.273095 10.389648 24 6 0 2.265767 5.345088 9.011974 25 6 0 1.325306 5.920465 8.171765 26 6 0 0.072419 9.645730 2.731197 27 6 0 1.188947 9.284089 1.975301 28 6 0 1.303911 9.708466 0.660229 29 6 0 0.340402 10.492301 0.044443 30 6 0 -0.778135 10.860160 0.785752 31 6 0 -0.890999 10.436036 2.100111 32 1 0 3.997996 11.886385 6.081031 33 1 0 0.798181 12.634451 3.524747 34 1 0 0.897264 7.979433 5.330464 35 1 0 -2.210773 8.980011 4.144357 36 1 0 -2.733858 7.070156 8.961175 37 1 0 -1.020700 6.775752 10.485752 38 1 0 0.630789 5.739121 11.979701 39 1 0 3.190628 4.947988 8.607386 40 1 0 1.513731 5.969274 7.105189 41 1 0 1.961284 8.671038 2.422531 42 1 0 0.463683 10.805045 -0.986289 43 1 0 -1.564406 11.471542 0.356838 44 1 0 -0.941934 11.087648 4.836919 45 1 0 -0.251066 10.115323 6.147009 46 1 0 -0.490816 6.496985 3.635829 47 1 0 -2.265861 6.520273 3.637767 48 1 0 -1.371835 7.427830 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928090 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638670 4.246594 4.795970 0.000000 5 N 5.447369 3.883062 5.609916 2.853089 0.000000 6 N 5.940213 5.185089 6.193170 3.086291 1.350519 7 N 7.633296 5.323897 5.678410 4.517560 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385853 9 N 9.349134 12.699272 13.139704 9.010133 10.180091 10 C 7.220181 5.842959 6.181289 4.074883 2.083277 11 C 6.595752 4.016520 5.282769 3.829028 1.345632 12 C 4.088669 3.015228 5.833948 2.422634 1.446396 13 C 4.036794 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715516 3.808438 5.597356 2.963925 5.059468 16 C 1.737146 4.234039 7.161893 2.932419 4.269136 17 C 1.714592 6.346909 9.525773 4.976480 5.928269 18 C 2.543190 6.359241 8.774849 4.071425 5.348608 19 C 8.188743 11.582811 12.240495 7.975553 9.180445 20 C 3.982807 7.642867 9.471026 4.747996 6.061516 21 C 4.699173 8.734739 10.828176 6.070639 7.055268 22 C 6.073736 9.959956 11.623366 6.957524 7.966072 23 C 6.764582 10.225697 11.202770 6.762266 8.013333 24 C 6.297175 9.316257 9.897206 5.605893 7.153573 25 C 4.981848 7.996996 8.961061 4.468063 6.130019 26 C 5.268141 2.374805 3.627136 2.359971 3.017733 27 C 6.424996 3.624294 2.348533 2.650550 3.665882 28 C 7.595487 4.078087 1.344938 4.036190 4.683276 29 C 7.844371 3.617332 2.353043 4.949958 5.155220 30 C 6.932234 2.343675 3.610296 4.800116 4.714073 31 C 5.611852 1.354363 4.068912 3.688246 3.681701 32 H 8.008382 6.917911 6.820378 4.797007 3.125481 33 H 6.775784 3.409980 5.107027 4.323318 2.135986 34 H 4.098260 4.781082 5.739779 0.978055 3.251790 35 H 2.846023 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257885 10.605625 6.040243 6.851765 37 H 4.423353 8.746747 11.359920 6.573325 7.305050 38 H 6.769948 10.822323 12.672189 7.978533 8.813816 39 H 7.122430 9.754853 9.733855 5.794118 7.481693 40 H 4.926473 7.376948 7.951198 3.621272 5.634119 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124650 43 H 7.374773 2.555546 4.510125 5.769686 5.443064 44 H 4.150108 2.316543 6.160258 3.362021 2.072114 45 H 3.497708 3.846421 6.772704 2.720712 2.044753 46 H 4.208353 4.651580 5.471098 2.631254 5.190636 47 H 3.463423 4.388636 6.572774 3.946066 5.962721 48 H 4.611396 3.467152 4.882060 3.366138 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454172 6.447377 0.000000 9 N 9.196320 11.292827 7.632420 0.000000 10 C 1.321811 1.358183 5.751522 9.978823 0.000000 11 C 2.203509 1.322465 5.677506 11.358569 2.087323 12 C 2.435166 3.603378 3.376510 10.048979 3.474087 13 C 3.297620 4.423129 2.970255 10.011176 4.295849 14 C 4.612386 5.903875 2.477502 10.051142 5.733962 15 C 5.743764 6.946225 3.172085 10.364841 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992591 17 C 6.040682 8.045461 2.306748 7.760498 7.356299 18 C 5.254937 7.380243 1.378678 6.862403 6.562665 19 C 8.263183 10.416551 6.486573 1.163234 9.130124 20 C 5.645802 7.885288 2.462908 5.393072 6.872488 21 C 6.557990 8.809320 3.732670 4.832399 7.739378 22 C 7.283194 9.534979 4.877862 3.510335 8.358307 23 C 7.209320 9.425752 5.089824 2.592202 8.194242 24 C 6.387451 8.565409 4.252134 3.510752 7.376244 25 C 5.554413 7.757672 2.871247 4.833405 6.675374 26 C 4.022029 4.382245 4.426713 11.344539 4.658214 27 C 4.395686 4.503189 5.181389 11.507773 4.786465 28 C 5.481032 5.080229 6.530862 12.820565 5.633195 29 C 6.173669 5.529222 7.207713 13.914087 6.303694 30 C 5.914322 5.426684 6.690327 13.789432 6.206279 31 C 4.907488 4.872128 5.365872 12.571372 5.432713 32 H 2.101094 2.151207 6.372888 9.687497 1.081956 33 H 3.232378 2.149389 6.170399 12.301073 3.147187 34 H 3.264268 5.060683 1.905898 8.162670 4.412985 35 H 5.086835 6.130624 3.322062 10.947667 6.144325 36 H 6.910970 8.933549 3.350827 7.717497 8.209981 37 H 6.924938 9.126936 4.073587 5.635912 8.128573 38 H 8.113066 10.343721 5.835920 3.493380 9.155625 39 H 6.647573 8.716867 4.891956 3.494457 7.518516 40 H 5.144658 7.245309 2.525597 5.647240 6.244071 41 H 4.187483 4.578702 4.923093 10.697839 4.595470 42 H 7.121452 6.255958 8.280707 14.914977 7.129186 43 H 6.711336 6.091820 7.452587 14.704128 6.973307 44 H 3.263088 3.954702 4.085541 10.978417 4.118127 45 H 2.526088 4.187405 2.767281 9.223272 3.753218 46 H 5.648323 6.986860 2.989967 9.638031 6.684666 47 H 6.643143 7.932923 3.470414 10.546622 7.753333 48 H 6.086294 6.954979 4.179103 11.326740 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393573 1.554151 0.000000 14 C 4.798815 2.543741 1.566094 0.000000 15 C 5.901551 3.918838 2.564226 1.534456 0.000000 16 C 5.454815 2.969534 2.522536 1.504352 2.481239 17 C 7.214743 4.789585 4.817585 3.915574 4.672457 18 C 6.681892 4.387856 4.269905 3.670712 4.346585 19 C 10.396086 8.971879 8.927518 8.919751 9.263262 20 C 7.401572 5.369087 5.282513 4.933460 5.478183 21 C 8.388033 6.411969 6.528066 6.146228 6.768954 22 C 9.270423 7.492043 7.594602 7.344517 7.885112 23 C 9.277152 7.683349 7.628590 7.543233 7.934182 24 C 8.395135 6.839706 6.597524 6.598952 6.872897 25 C 7.416474 5.641267 5.342366 5.236999 5.562455 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753830 3.588186 2.534659 3.622759 3.664217 28 C 4.417608 4.729975 3.809727 4.770057 4.655054 29 C 4.715410 5.090298 4.354601 5.125926 5.093131 30 C 4.371142 4.400294 3.851730 4.424434 4.633801 31 C 3.675126 3.114060 2.564708 3.127963 3.614698 32 H 3.132323 4.461040 5.220124 6.638138 7.643813 33 H 1.081054 2.858479 3.602594 4.874226 5.926051 34 H 4.417121 2.666547 1.923658 2.469574 3.064857 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131739 5.747473 5.876873 4.951728 5.671587 37 H 8.626602 6.565093 6.820511 6.312853 7.046654 38 H 10.105376 8.352768 8.556135 8.275189 8.863441 39 H 8.648307 7.296851 6.938622 7.074621 7.214768 40 H 6.871356 5.155333 4.626823 4.613652 4.791248 41 H 4.049923 3.829036 2.726348 3.862652 3.817548 42 H 5.548071 6.138614 5.438495 6.176473 6.056387 43 H 5.011818 5.081148 4.701149 5.099716 5.346155 44 H 2.716410 1.091080 2.189686 2.810755 4.222998 45 H 3.299287 1.091271 2.177346 2.733167 4.179260 46 H 6.092735 4.227577 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028468 2.502826 3.717664 1.403255 22 C 5.979247 4.406238 3.774358 2.452339 2.424906 23 C 6.327682 5.206756 4.270213 1.428968 2.800870 24 C 5.545535 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764145 2.486930 3.718283 1.402677 26 C 3.865284 6.247858 5.755889 10.289688 6.762625 27 C 4.871917 7.235854 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992587 8.553127 12.906220 9.546101 30 C 5.875523 8.224667 7.967875 12.730215 9.097204 31 C 4.534455 6.863057 6.616152 11.491185 7.769878 32 H 6.779105 7.959118 7.076890 8.932442 7.177205 33 H 5.731345 7.622680 7.225764 11.308437 8.093557 34 H 2.422300 4.171968 3.156872 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828979 2.741366 2.729879 4.583014 2.163435 38 H 6.866336 5.069032 4.648033 2.675586 3.408045 39 H 6.187519 5.883565 4.634031 2.675963 3.408639 40 H 3.784653 4.035361 2.687912 4.592332 2.152666 41 H 4.887855 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059208 9.629357 13.923136 10.616100 43 H 6.521969 8.787874 8.672029 13.626737 9.876210 44 H 3.379322 5.139135 5.008468 9.884916 6.130419 45 H 2.556994 3.927557 3.540468 8.132493 4.485899 46 H 2.766967 4.795898 4.187356 8.573587 5.083717 47 H 2.690369 4.482041 4.395356 9.436021 5.582102 48 H 3.436368 5.706808 5.403095 10.241334 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790751 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036078 9.076924 9.030517 7.921771 6.711714 27 C 8.697499 9.604552 9.358083 8.135725 7.051859 28 C 10.080741 10.987738 10.716414 9.471846 8.412644 29 C 10.846377 11.853055 11.707766 10.517482 9.376837 30 C 10.332215 11.439074 11.456816 10.361085 9.131169 31 C 8.978936 10.109824 10.189426 9.146407 7.884628 32 H 7.953389 8.405616 8.138007 7.374253 6.863428 33 H 9.106132 10.073631 10.139038 9.241119 8.182313 34 H 5.102320 5.998080 5.845658 4.729280 3.534906 35 H 6.804440 8.074363 8.403125 7.546242 6.171280 36 H 2.932170 4.252800 5.275734 5.289111 4.292059 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246776 9.039196 8.661639 7.387516 6.404983 42 H 11.923421 12.918984 12.744601 11.533598 10.414964 43 H 11.065207 12.224265 12.324732 11.274530 10.011892 44 H 7.094900 8.253645 8.566949 7.790855 6.554492 45 H 5.426243 6.526751 6.825527 6.107177 4.917461 46 H 6.440461 7.428089 7.307346 6.150492 4.919898 47 H 6.779519 7.936383 8.091954 7.127328 5.814928 48 H 7.831841 8.934885 8.934863 7.822086 6.539876 26 27 28 29 30 26 C 0.000000 27 C 1.395993 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626018 5.614243 6.433236 7.194571 7.204481 33 H 3.176304 3.711927 4.125847 4.112284 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002278 5.060119 4.107023 36 H 7.302151 8.312179 9.600519 10.033457 9.220983 37 H 8.340552 9.143416 10.514063 11.166300 10.527641 38 H 10.055258 10.628563 12.014127 12.850191 12.390101 39 H 8.143808 8.172701 9.454055 10.591845 10.577468 40 H 5.892836 6.116308 7.454065 8.466912 8.313164 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938694 4.996663 4.060854 45 H 3.463082 4.490850 5.717363 6.142740 5.438352 46 H 3.324182 3.653341 4.731685 5.436131 5.219463 47 H 4.007232 4.726327 5.636806 5.956642 5.402031 48 H 2.666371 3.192233 3.926185 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469429 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044023 4.993959 0.000000 35 H 2.835621 7.123660 4.774165 3.473888 0.000000 36 H 7.861264 8.764084 8.543503 5.214777 5.207965 37 H 9.150599 8.408772 9.278377 5.630669 6.818235 38 H 11.044598 9.160855 10.911455 7.021564 8.942621 39 H 9.440496 7.428033 9.520438 5.018704 8.083995 40 H 7.126394 6.498668 7.599747 2.751439 5.630541 41 H 3.369672 5.279325 4.275083 3.172779 4.523959 42 H 3.390752 7.975442 4.879350 6.933501 6.066876 43 H 2.136528 7.992421 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672526 3.645167 2.555725 45 H 4.109715 4.603862 3.784599 2.558796 3.023243 46 H 4.246727 7.427926 6.272348 2.645034 3.063049 47 H 4.425813 8.602360 6.839905 3.872948 2.511967 48 H 3.061891 7.887104 5.750255 3.740992 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312125 0.000000 38 H 4.712113 2.456400 0.000000 39 H 6.303039 4.960268 4.307108 0.000000 40 H 4.764309 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803401 10.084932 7.322896 5.424676 42 H 11.096202 12.249340 13.921509 11.566328 9.484687 43 H 9.735216 11.177699 13.144218 11.542904 9.235265 44 H 6.029986 7.106896 9.060880 8.306017 6.113354 45 H 4.832890 5.528993 7.345006 6.678328 4.606771 46 H 5.806813 6.876041 8.452962 6.377210 4.041429 47 H 5.372156 6.964955 8.865024 7.546023 5.158675 48 H 6.702964 8.111829 9.923885 8.087058 5.702571 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539380 0.000000 45 H 4.566420 7.202120 6.090179 1.771737 0.000000 46 H 3.494480 6.390182 6.053973 4.766583 4.410882 47 H 4.896054 6.869613 5.980936 4.904250 4.824943 48 H 3.557452 5.127822 4.538187 4.413580 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524226076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000021 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2275 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3108 758. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000014 0.000000787 0.000000433 2 9 0.000000357 0.000001135 0.000000680 3 9 -0.000000496 0.000000259 -0.000000162 4 8 -0.000000160 -0.000000070 -0.000000099 5 7 0.000000870 -0.000000279 0.000000449 6 7 0.000000582 -0.000000478 0.000000033 7 7 0.000001330 -0.000000484 0.000000297 8 7 -0.000000105 0.000000057 -0.000000022 9 7 -0.000000380 -0.000002116 -0.000001172 10 6 0.000001021 -0.000000917 0.000000210 11 6 0.000000715 -0.000000307 0.000000502 12 6 0.000000670 0.000000317 0.000000340 13 6 -0.000000004 0.000000326 0.000000211 14 6 -0.000000192 0.000000643 0.000000162 15 6 -0.000000750 0.000000880 0.000000011 16 6 -0.000000241 0.000000474 0.000000235 17 6 -0.000000004 0.000000351 0.000000117 18 6 -0.000000103 0.000000003 -0.000000163 19 6 -0.000000390 -0.000001708 -0.000001030 20 6 -0.000000178 -0.000000449 -0.000000396 21 6 -0.000000017 -0.000000633 -0.000000287 22 6 -0.000000113 -0.000001035 -0.000000483 23 6 -0.000000231 -0.000001350 -0.000000763 24 6 -0.000000449 -0.000001151 -0.000000783 25 6 -0.000000446 -0.000000697 -0.000000573 26 6 -0.000000029 0.000000507 0.000000188 27 6 -0.000000266 0.000000292 0.000000039 28 6 -0.000000351 0.000000532 0.000000012 29 6 -0.000000140 0.000000864 0.000000326 30 6 0.000000033 0.000001092 0.000000607 31 6 0.000000069 0.000000936 0.000000440 32 1 0.000001143 -0.000001207 0.000000050 33 1 0.000000975 0.000000218 0.000000574 34 1 -0.000000182 -0.000000143 -0.000000187 35 1 -0.000000033 0.000000997 0.000000436 36 1 0.000000009 0.000000364 0.000000177 37 1 0.000000171 -0.000000449 -0.000000087 38 1 0.000000056 -0.000001173 -0.000000496 39 1 -0.000000631 -0.000001357 -0.000000985 40 1 -0.000000517 -0.000000621 -0.000000550 41 1 -0.000000391 -0.000000001 -0.000000187 42 1 -0.000000212 0.000001017 0.000000351 43 1 0.000000184 0.000001410 0.000000740 44 1 0.000000692 0.000000467 0.000000650 45 1 0.000000578 0.000000069 0.000000286 46 1 -0.000000848 0.000000546 -0.000000205 47 1 -0.000000851 0.000001078 0.000000029 48 1 -0.000000758 0.000001003 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000045 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= 3.23D-11 DEPred=-1.67D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.25793283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -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 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.851276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110681 11.215301 5.090259 6 7 0 2.126698 10.941880 5.936929 7 7 0 2.679305 12.653603 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766431 4.199192 11.971754 10 6 0 3.039812 11.829185 5.581828 11 6 0 1.457619 12.233498 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119804 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110665 6.362368 10.063644 22 6 0 0.819963 5.786410 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265796 5.345153 9.011982 25 6 0 1.325331 5.920523 8.171773 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492296 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081052 33 1 0 0.798228 12.634423 3.524724 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020748 6.775658 10.485742 38 1 0 0.630748 5.739040 11.979690 39 1 0 3.190678 4.948097 8.607399 40 1 0 1.513775 5.969369 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609921 2.853082 0.000000 6 N 5.940215 5.185097 6.193193 3.086295 1.350519 7 N 7.633311 5.323911 5.678402 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180067 10 C 7.220187 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829008 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059466 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471023 4.747995 6.061508 21 C 4.699171 8.734756 10.828188 6.070654 7.055295 22 C 6.073735 9.959970 11.623376 6.957536 7.966090 23 C 6.764584 10.225696 11.202766 6.762264 8.013314 24 C 6.297178 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961042 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106989 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746779 11.359945 6.573354 7.305111 38 H 6.769945 10.822344 12.672207 7.978553 8.813854 39 H 7.122434 9.754827 9.733822 5.794084 7.481611 40 H 4.926479 7.376920 7.951163 3.621224 5.634028 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160256 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720714 2.044752 46 H 4.208345 4.651577 5.471091 2.631255 5.190632 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203509 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048971 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743767 6.946217 3.172090 10.364851 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040679 8.045469 2.306748 7.760500 7.356298 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130078 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510336 8.358315 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387382 8.565328 4.252131 3.510752 7.376159 25 C 5.554345 7.757596 2.871243 4.833405 6.675294 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395705 4.503181 5.181387 11.507768 4.786476 28 C 5.481053 5.080226 6.530860 12.820560 5.633211 29 C 6.173689 5.529227 7.207712 13.914083 6.303713 30 C 5.914339 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372866 9.687437 1.081956 33 H 3.232378 2.149389 6.170390 12.301044 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924992 9.127002 4.073595 5.635910 8.128632 38 H 8.113099 10.343759 5.835925 3.493380 9.155659 39 H 6.647474 8.716746 4.891951 3.494457 7.518392 40 H 5.144551 7.245191 2.525589 5.647239 6.243949 41 H 4.187501 4.578686 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711351 6.091835 7.452588 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978412 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986845 2.989974 9.638043 6.684660 47 H 6.643143 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789599 4.817589 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346585 19 C 10.396056 8.971872 8.927514 8.919752 9.263270 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388062 6.411998 6.528083 6.146234 6.768951 22 C 9.270440 7.492065 7.594615 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395071 6.839675 6.597506 6.598949 6.872912 25 C 7.416412 5.641234 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715406 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923657 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671580 37 H 8.626669 6.565148 6.820543 6.312864 7.046646 38 H 10.105417 8.352805 8.556156 8.275196 8.863437 39 H 8.648209 7.296801 6.938591 7.074615 7.214788 40 H 6.871256 5.155273 4.626784 4.613645 4.791272 41 H 4.049901 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788825 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126699 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076872 8.932386 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706802 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076937 9.030515 7.921753 6.711696 27 C 8.697513 9.604564 9.358080 8.135706 7.051840 28 C 10.080754 10.987749 10.716411 9.471828 8.412625 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439087 11.456815 10.361069 9.131153 31 C 8.978952 10.109837 10.189424 9.146391 7.884612 32 H 7.953403 8.405618 8.137958 7.374157 6.863339 33 H 9.106165 10.073652 10.139019 9.241061 8.182259 34 H 5.102334 5.998091 5.845656 4.729262 3.534884 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387496 6.404961 42 H 11.923435 12.918995 12.744598 11.533581 10.414947 43 H 11.065223 12.224278 12.324731 11.274515 10.011876 44 H 7.094933 8.253671 8.566948 7.790830 6.554466 45 H 5.426276 6.526776 6.825526 6.107149 4.917429 46 H 6.440459 7.428090 7.307356 6.150512 4.919917 47 H 6.779507 7.936376 8.091962 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194596 7.204503 33 H 3.176284 3.711894 4.125813 4.112261 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340582 9.143444 10.514090 11.166328 10.527671 38 H 10.055278 10.628583 12.014146 12.850211 12.390122 39 H 8.143777 8.172669 9.454023 10.591815 10.577439 40 H 5.892800 6.116270 7.454030 8.466879 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150630 8.408827 9.278447 5.630695 6.818246 38 H 11.044619 9.160884 10.911499 7.021582 8.942627 39 H 9.440468 7.427893 9.520348 5.018675 8.083987 40 H 7.126362 6.498537 7.599656 2.751392 5.630533 41 H 3.369672 5.279338 4.275046 3.172778 4.523959 42 H 3.390752 7.975470 4.879328 6.933501 6.066878 43 H 2.136528 7.992443 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272327 2.645040 3.063049 47 H 4.425813 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750241 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803426 10.084950 7.322862 5.424635 42 H 11.096204 12.249367 13.921529 11.566298 9.484656 43 H 9.735222 11.177729 13.144239 11.542877 9.235236 44 H 6.030008 7.106955 9.060919 8.305973 6.113304 45 H 4.832906 5.529053 7.345045 6.678281 4.606712 46 H 5.806806 6.876032 8.452959 6.377237 4.041462 47 H 5.372143 6.964930 8.865008 7.546057 5.158716 48 H 6.702957 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771736 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528258887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000023 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3148 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3329 1969. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000040 0.000000818 0.000000299 2 9 0.000000294 0.000001144 0.000000713 3 9 -0.000000540 0.000000289 -0.000000151 4 8 -0.000000200 -0.000000055 -0.000000132 5 7 0.000000767 -0.000000010 0.000000234 6 7 0.000000932 -0.000000724 0.000000170 7 7 0.000000924 -0.000000518 0.000000268 8 7 -0.000000325 0.000000086 -0.000000041 9 7 -0.000000403 -0.000002098 -0.000001189 10 6 0.000000996 -0.000000914 0.000000258 11 6 0.000001076 -0.000000110 0.000000426 12 6 0.000000447 0.000000096 0.000000415 13 6 0.000000081 0.000000359 0.000000117 14 6 -0.000000221 0.000000720 0.000000228 15 6 -0.000000657 0.000000803 0.000000001 16 6 -0.000000021 0.000000498 0.000000097 17 6 0.000000030 0.000000313 0.000000189 18 6 -0.000000107 -0.000000024 -0.000000069 19 6 -0.000000330 -0.000001776 -0.000000983 20 6 -0.000000201 -0.000000468 -0.000000244 21 6 0.000000020 -0.000000609 -0.000000318 22 6 -0.000000021 -0.000001040 -0.000000533 23 6 -0.000000370 -0.000001268 -0.000000781 24 6 -0.000000481 -0.000001174 -0.000000807 25 6 -0.000000390 -0.000000784 -0.000000529 26 6 -0.000000048 0.000000532 0.000000242 27 6 -0.000000273 0.000000334 -0.000000008 28 6 -0.000000271 0.000000443 0.000000107 29 6 -0.000000185 0.000000904 0.000000306 30 6 0.000000058 0.000001112 0.000000483 31 6 0.000000159 0.000000892 0.000000538 32 1 0.000001109 -0.000001194 0.000000033 33 1 0.000001000 0.000000139 0.000000649 34 1 -0.000000178 -0.000000154 -0.000000157 35 1 -0.000000062 0.000000974 0.000000426 36 1 0.000000074 0.000000346 0.000000216 37 1 0.000000167 -0.000000382 -0.000000100 38 1 0.000000083 -0.000001149 -0.000000504 39 1 -0.000000650 -0.000001388 -0.000000973 40 1 -0.000000560 -0.000000624 -0.000000604 41 1 -0.000000374 0.000000010 -0.000000223 42 1 -0.000000210 0.000001012 0.000000354 43 1 0.000000173 0.000001408 0.000000751 44 1 0.000000689 0.000000498 0.000000554 45 1 0.000000572 0.000000065 0.000000378 46 1 -0.000000893 0.000000552 -0.000000226 47 1 -0.000000875 0.000001088 0.000000045 48 1 -0.000000761 0.000001025 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000033 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -1.14D-11 DEPred=-1.85D-11 R= 6.14D-01 Trust test= 6.14D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.06584542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 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-0.00000 0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.705425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979819 6.699718 2 9 0 -1.992311 10.817542 2.789942 3 9 0 2.392332 9.343757 -0.040612 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110673 11.215308 5.090258 6 7 0 2.126700 10.941888 5.936916 7 7 0 2.679279 12.653631 4.564464 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199169 11.971752 10 6 0 3.039802 11.829206 5.581818 11 6 0 1.457595 12.233517 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344853 4.380028 15 6 0 -1.370217 7.119797 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277726 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110648 6.362399 10.063649 22 6 0 0.819976 5.786436 10.912739 23 6 0 2.016238 5.273098 10.389649 24 6 0 2.265776 5.345109 9.011977 25 6 0 1.325314 5.920483 8.171768 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284087 1.975300 28 6 0 1.303907 9.708463 0.660227 29 6 0 0.340399 10.492299 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998000 11.886377 6.081035 33 1 0 0.798194 12.634444 3.524740 34 1 0 0.897263 7.979434 5.330464 35 1 0 -2.210774 8.980015 4.144359 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020716 6.775721 10.485749 38 1 0 0.630774 5.739093 11.979698 39 1 0 3.190644 4.948022 8.607391 40 1 0 1.513746 5.969305 7.105194 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941930 11.087652 4.836918 45 1 0 -0.251066 10.115326 6.147009 46 1 0 -0.490821 6.496987 3.635828 47 1 0 -2.265866 6.520277 3.637769 48 1 0 -1.371840 7.427833 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928093 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447373 3.883063 5.609918 2.853087 0.000000 6 N 5.940215 5.185091 6.193176 3.086292 1.350519 7 N 7.633301 5.323900 5.678409 4.517555 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385851 9 N 9.349135 12.699271 13.139704 9.010132 10.180086 10 C 7.220184 5.842962 6.181294 4.074881 2.083277 11 C 6.595758 4.016522 5.282766 3.829022 1.345632 12 C 4.088674 3.015227 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715513 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976481 5.928273 18 C 2.543190 6.359242 8.774849 4.071425 5.348609 19 C 8.188743 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747996 6.061515 21 C 4.699172 8.734744 10.828181 6.070644 7.055279 22 C 6.073735 9.959961 11.623371 6.957529 7.966081 23 C 6.764583 10.225697 11.202770 6.762267 8.013329 24 C 6.297176 9.316252 9.897201 5.605887 7.153557 25 C 4.981849 7.996992 8.961056 4.468056 6.130003 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008384 6.917914 6.820385 4.797006 3.125481 33 H 6.775792 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257887 10.605625 6.040244 6.851770 37 H 4.423352 8.746757 11.359929 6.573335 7.305072 38 H 6.769947 10.822330 12.672196 7.978541 8.813831 39 H 7.122431 9.754845 9.733845 5.794108 7.481669 40 H 4.926475 7.376939 7.951188 3.621257 5.634091 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150115 2.316543 6.160258 3.362021 2.072114 45 H 3.497713 3.846420 6.772705 2.720713 2.044753 46 H 4.208350 4.651579 5.471096 2.631255 5.190635 47 H 3.463418 4.388636 6.572773 3.946066 5.962721 48 H 4.611393 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196314 11.292817 7.632421 0.000000 10 C 1.321811 1.358183 5.751517 9.978813 0.000000 11 C 2.203509 1.322465 5.677504 11.358562 2.087323 12 C 2.435166 3.603377 3.376510 10.048978 3.474087 13 C 3.297621 4.423127 2.970255 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172086 10.364843 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040683 8.045465 2.306748 7.760499 7.356300 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263176 10.416542 6.486573 1.163234 9.130114 20 C 5.645799 7.885285 2.462908 5.393072 6.872484 21 C 6.558000 8.809332 3.732671 4.832399 7.739388 22 C 7.283201 9.534987 4.877863 3.510335 8.358314 23 C 7.209314 9.425745 5.089824 2.592202 8.194234 24 C 6.387431 8.565387 4.252133 3.510752 7.376221 25 C 5.554393 7.757650 2.871246 4.833405 6.675351 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395691 4.503187 5.181388 11.507773 4.786469 28 C 5.481038 5.080229 6.530861 12.820565 5.633200 29 C 6.173674 5.529224 7.207713 13.914087 6.303700 30 C 5.914327 5.426687 6.690327 13.789432 6.206284 31 C 4.907492 4.872130 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372883 9.687484 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264266 5.060677 1.905897 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910971 8.933554 3.350827 7.717498 8.209984 37 H 6.924959 9.126960 4.073589 5.635911 8.128595 38 H 8.113081 10.343737 5.835922 3.493380 9.155641 39 H 6.647544 8.716832 4.891954 3.494457 7.518480 40 H 5.144625 7.245273 2.525595 5.647240 6.244034 41 H 4.187488 4.578698 4.923092 10.697839 4.595472 42 H 7.121458 6.255960 8.280707 14.914977 7.129191 43 H 6.711339 6.091823 7.452587 14.704128 6.973311 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767281 9.223271 3.753217 46 H 5.648324 6.986856 2.989969 9.638034 6.684664 47 H 6.643143 7.932922 3.470415 10.546624 7.753332 48 H 6.086296 6.954977 4.179104 11.326743 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481239 17 C 7.214747 4.789590 4.817586 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396080 8.971878 8.927517 8.919751 9.263264 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388045 6.411979 6.528072 6.146230 6.768953 22 C 9.270431 7.492051 7.594607 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934184 24 C 8.395117 6.839696 6.597519 6.598951 6.872902 25 C 7.416456 5.641257 5.342360 5.236998 5.562459 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417116 2.666546 1.923658 2.469574 3.064858 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626625 6.565112 6.820522 6.312857 7.046651 38 H 10.105393 8.352781 8.556142 8.275191 8.863439 39 H 8.648278 7.296835 6.938613 7.074619 7.214774 40 H 6.871325 5.155314 4.626811 4.613650 4.791255 41 H 4.049918 3.829037 2.726348 3.862652 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227577 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028467 2.502826 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097204 31 C 4.534456 6.863058 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076887 8.932430 7.177199 33 H 5.731346 7.622687 7.225765 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741363 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787875 8.672030 13.626737 9.876211 44 H 3.379325 5.139142 5.008471 9.884916 6.130421 45 H 2.556995 3.927562 3.540471 8.132492 4.485901 46 H 2.766967 4.795896 4.187356 8.573590 5.083718 47 H 2.690369 4.482038 4.395355 9.436023 5.582101 48 H 3.436368 5.706806 5.403094 10.241337 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036083 9.076929 9.030518 7.921766 6.711709 27 C 8.697504 9.604557 9.358083 8.135720 7.051854 28 C 10.080746 10.987742 10.716414 9.471841 8.412639 29 C 10.846382 11.853059 11.707766 10.517477 9.376832 30 C 10.332220 11.439079 11.456817 10.361081 9.131164 31 C 8.978942 10.109829 10.189426 9.146402 7.884623 32 H 7.953398 8.405622 8.137997 7.374227 6.863403 33 H 9.106144 10.073640 10.139034 9.241103 8.182297 34 H 5.102326 5.998084 5.845658 4.729275 3.534900 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932168 4.252798 5.275735 5.289113 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246780 9.039200 8.661639 7.387511 6.404977 42 H 11.923426 12.918989 12.744601 11.533594 10.414959 43 H 11.065213 12.224270 12.324733 11.274526 10.011887 44 H 7.094911 8.253654 8.566949 7.790848 6.554484 45 H 5.426255 6.526760 6.825528 6.107168 4.917451 46 H 6.440460 7.428089 7.307349 6.150498 4.919904 47 H 6.779514 7.936380 8.091956 7.127335 5.814935 48 H 7.831840 8.934885 8.934865 7.822090 6.539880 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194578 7.204487 33 H 3.176298 3.711919 4.125838 4.112279 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340563 9.143426 10.514073 11.166310 10.527651 38 H 10.055265 10.628571 12.014134 12.850199 12.390109 39 H 8.143799 8.172692 9.454046 10.591836 10.577459 40 H 5.892825 6.116297 7.454054 8.466902 8.313155 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993953 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861265 8.764085 8.543511 5.214778 5.207965 37 H 9.150610 8.408795 9.278401 5.630678 6.818238 38 H 11.044605 9.160870 10.911471 7.021571 8.942623 39 H 9.440488 7.427992 9.520411 5.018696 8.083992 40 H 7.126384 6.498628 7.599720 2.751424 5.630538 41 H 3.369672 5.279329 4.275073 3.172779 4.523959 42 H 3.390752 7.975450 4.879345 6.933501 6.066877 43 H 2.136528 7.992427 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672528 3.645167 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312117 0.000000 38 H 4.712109 2.456400 0.000000 39 H 6.303042 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803410 10.084939 7.322886 5.424663 42 H 11.096203 12.249349 13.921517 11.566319 9.484678 43 H 9.735217 11.177709 13.144226 11.542896 9.235256 44 H 6.029993 7.106916 9.060893 8.306003 6.113337 45 H 4.832896 5.529013 7.345020 6.678313 4.606752 46 H 5.806810 6.876038 8.452960 6.377218 4.041439 47 H 5.372151 6.964946 8.865018 7.546033 5.158688 48 H 6.702962 8.111827 9.923884 8.087064 5.702577 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053972 4.766584 4.410882 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524813350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000014 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3165 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1446 956. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000036 0.000000778 0.000000427 2 9 0.000000334 0.000001142 0.000000692 3 9 -0.000000511 0.000000268 -0.000000155 4 8 -0.000000137 -0.000000076 -0.000000118 5 7 0.000000736 -0.000000353 0.000000435 6 7 0.000000681 -0.000000497 0.000000073 7 7 0.000001340 -0.000000575 0.000000419 8 7 -0.000000142 0.000000097 -0.000000124 9 7 -0.000000404 -0.000002096 -0.000001195 10 6 0.000001035 -0.000000790 0.000000103 11 6 0.000000869 -0.000000207 0.000000501 12 6 0.000000600 0.000000269 0.000000354 13 6 -0.000000022 0.000000316 0.000000194 14 6 -0.000000203 0.000000677 0.000000194 15 6 -0.000000732 0.000000869 0.000000019 16 6 -0.000000172 0.000000458 0.000000196 17 6 -0.000000076 0.000000350 0.000000149 18 6 -0.000000146 0.000000009 -0.000000121 19 6 -0.000000373 -0.000001728 -0.000001013 20 6 -0.000000162 -0.000000470 -0.000000338 21 6 -0.000000041 -0.000000625 -0.000000262 22 6 -0.000000080 -0.000001049 -0.000000507 23 6 -0.000000230 -0.000001351 -0.000000745 24 6 -0.000000450 -0.000001159 -0.000000759 25 6 -0.000000412 -0.000000713 -0.000000597 26 6 -0.000000044 0.000000519 0.000000211 27 6 -0.000000250 0.000000296 0.000000013 28 6 -0.000000338 0.000000520 0.000000025 29 6 -0.000000149 0.000000872 0.000000332 30 6 0.000000052 0.000001091 0.000000571 31 6 0.000000081 0.000000933 0.000000447 32 1 0.000001088 -0.000001216 0.000000025 33 1 0.000000937 0.000000214 0.000000549 34 1 -0.000000182 -0.000000151 -0.000000168 35 1 -0.000000037 0.000000990 0.000000434 36 1 0.000000038 0.000000366 0.000000171 37 1 0.000000178 -0.000000432 -0.000000095 38 1 0.000000057 -0.000001162 -0.000000491 39 1 -0.000000634 -0.000001365 -0.000000990 40 1 -0.000000532 -0.000000619 -0.000000570 41 1 -0.000000379 -0.000000003 -0.000000191 42 1 -0.000000212 0.000001014 0.000000357 43 1 0.000000183 0.000001408 0.000000746 44 1 0.000000686 0.000000483 0.000000623 45 1 0.000000582 0.000000064 0.000000311 46 1 -0.000000854 0.000000545 -0.000000209 47 1 -0.000000854 0.000001083 0.000000032 48 1 -0.000000758 0.000001011 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000031 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= -9.09D-12 DEPred=-8.71D-12 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.88821193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.070013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090260 6 7 0 2.126698 10.941880 5.936929 7 7 0 2.679305 12.653603 4.564463 8 7 0 -0.489482 7.380063 6.492418 9 7 0 3.766431 4.199192 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457618 12.233499 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119803 3.456186 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819963 5.786411 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265796 5.345152 9.011982 25 6 0 1.325331 5.920522 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081052 33 1 0 0.798228 12.634424 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980023 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020746 6.775660 10.485742 38 1 0 0.630749 5.739042 11.979690 39 1 0 3.190677 4.948095 8.607399 40 1 0 1.513774 5.969367 7.105201 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447383 3.883069 5.609921 2.853082 0.000000 6 N 5.940216 5.185097 6.193193 3.086294 1.350519 7 N 7.633311 5.323911 5.678403 4.517541 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180067 10 C 7.220188 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829008 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747995 6.061507 21 C 4.699171 8.734755 10.828188 6.070654 7.055294 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764583 10.225696 11.202767 6.762264 8.013314 24 C 6.297177 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961043 4.468040 6.129966 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106990 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746778 11.359945 6.573354 7.305109 38 H 6.769946 10.822344 12.672207 7.978553 8.813852 39 H 7.122434 9.754827 9.733823 5.794085 7.481613 40 H 4.926479 7.376921 7.951164 3.621225 5.634030 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160255 3.362021 2.072115 45 H 3.497722 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631255 5.190633 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203508 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130079 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558009 8.809344 3.732674 4.832399 7.739396 22 C 7.283204 9.534990 4.877865 3.510335 8.358314 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387383 8.565330 4.252131 3.510752 7.376161 25 C 5.554346 7.757597 2.871243 4.833405 6.675295 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481053 5.080226 6.530860 12.820560 5.633211 29 C 6.173689 5.529227 7.207712 13.914083 6.303713 30 C 5.914338 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687437 1.081956 33 H 3.232378 2.149389 6.170390 12.301044 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924990 9.127000 4.073595 5.635910 8.128630 38 H 8.113097 10.343758 5.835925 3.493380 9.155658 39 H 6.647475 8.716748 4.891951 3.494457 7.518394 40 H 5.144553 7.245193 2.525590 5.647239 6.243951 41 H 4.187501 4.578687 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711351 6.091836 7.452587 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789599 4.817589 3.915574 4.672451 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971872 8.927514 8.919752 9.263271 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270439 7.492064 7.594614 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395072 6.839675 6.597507 6.598949 6.872912 25 C 7.416413 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671580 37 H 8.626667 6.565146 6.820542 6.312863 7.046646 38 H 10.105416 8.352803 8.556155 8.275195 8.863438 39 H 8.648210 7.296802 6.938592 7.074615 7.214788 40 H 6.871258 5.155274 4.626785 4.613645 4.791272 41 H 4.049902 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076873 8.932386 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573600 5.083722 47 H 2.690368 4.482031 4.395354 9.436032 5.582104 48 H 3.436368 5.706803 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697513 9.604563 9.358080 8.135707 7.051840 28 C 10.080754 10.987748 10.716411 9.471828 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953402 8.405617 8.137959 7.374158 6.863341 33 H 9.106164 10.073651 10.139018 9.241062 8.182260 34 H 5.102334 5.998090 5.845656 4.729262 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923435 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224277 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790831 6.554467 45 H 5.426275 6.526776 6.825525 6.107149 4.917430 46 H 6.440459 7.428091 7.307357 6.150512 4.919917 47 H 6.779507 7.936377 8.091963 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194596 7.204503 33 H 3.176285 3.711895 4.125814 4.112262 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340581 9.143443 10.514089 11.166327 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172669 9.454024 10.591815 10.577440 40 H 5.892801 6.116271 7.454031 8.466880 8.313135 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150629 8.408826 9.278445 5.630694 6.818245 38 H 11.044618 9.160883 10.911497 7.021582 8.942627 39 H 9.440469 7.427895 9.520349 5.018675 8.083987 40 H 7.126363 6.498539 7.599658 2.751393 5.630533 41 H 3.369672 5.279338 4.275046 3.172778 4.523959 42 H 3.390752 7.975469 4.879329 6.933501 6.066878 43 H 2.136528 7.992443 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272328 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061888 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084950 7.322863 5.424636 42 H 11.096204 12.249367 13.921528 11.566299 9.484657 43 H 9.735222 11.177728 13.144239 11.542878 9.235237 44 H 6.030009 7.106954 9.060918 8.305974 6.113305 45 H 4.832906 5.529051 7.345044 6.678282 4.606713 46 H 5.806806 6.876033 8.452959 6.377236 4.041461 47 H 5.372143 6.964931 8.865009 7.546057 5.158716 48 H 6.702957 8.111825 9.923884 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766586 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528095344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 3014 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3135 1508. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000048 0.000000819 0.000000319 2 9 0.000000305 0.000001140 0.000000711 3 9 -0.000000533 0.000000284 -0.000000152 4 8 -0.000000194 -0.000000059 -0.000000124 5 7 0.000000820 -0.000000021 0.000000253 6 7 0.000000887 -0.000000721 0.000000183 7 7 0.000000939 -0.000000538 0.000000275 8 7 -0.000000283 0.000000075 -0.000000021 9 7 -0.000000394 -0.000002105 -0.000001181 10 6 0.000001000 -0.000000907 0.000000240 11 6 0.000001007 -0.000000106 0.000000403 12 6 0.000000470 0.000000132 0.000000403 13 6 0.000000069 0.000000336 0.000000136 14 6 -0.000000209 0.000000708 0.000000217 15 6 -0.000000675 0.000000814 -0.000000001 16 6 -0.000000048 0.000000501 0.000000128 17 6 0.000000037 0.000000322 0.000000160 18 6 -0.000000104 -0.000000026 -0.000000076 19 6 -0.000000339 -0.000001766 -0.000000990 20 6 -0.000000200 -0.000000461 -0.000000271 21 6 0.000000012 -0.000000610 -0.000000313 22 6 -0.000000037 -0.000001036 -0.000000530 23 6 -0.000000351 -0.000001280 -0.000000781 24 6 -0.000000481 -0.000001167 -0.000000806 25 6 -0.000000394 -0.000000774 -0.000000539 26 6 -0.000000051 0.000000534 0.000000234 27 6 -0.000000265 0.000000326 -0.000000004 28 6 -0.000000284 0.000000460 0.000000094 29 6 -0.000000181 0.000000899 0.000000310 30 6 0.000000059 0.000001108 0.000000499 31 6 0.000000144 0.000000900 0.000000521 32 1 0.000001125 -0.000001200 0.000000047 33 1 0.000001003 0.000000143 0.000000651 34 1 -0.000000187 -0.000000146 -0.000000168 35 1 -0.000000059 0.000000981 0.000000425 36 1 0.000000064 0.000000348 0.000000212 37 1 0.000000168 -0.000000391 -0.000000099 38 1 0.000000078 -0.000001149 -0.000000502 39 1 -0.000000649 -0.000001387 -0.000000978 40 1 -0.000000556 -0.000000627 -0.000000593 41 1 -0.000000379 0.000000010 -0.000000218 42 1 -0.000000210 0.000001013 0.000000353 43 1 0.000000174 0.000001408 0.000000750 44 1 0.000000689 0.000000492 0.000000567 45 1 0.000000575 0.000000067 0.000000366 46 1 -0.000000884 0.000000551 -0.000000222 47 1 -0.000000870 0.000001087 0.000000042 48 1 -0.000000760 0.000001020 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000027 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= -7.28D-12 DEPred=-8.07D-12 R= 9.02D-01 Trust test= 9.02D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.30924313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.440443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343755 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090258 6 7 0 2.126700 10.941887 5.936918 7 7 0 2.679283 12.653627 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971753 10 6 0 3.039804 11.829203 5.581819 11 6 0 1.457599 12.233514 4.281789 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277724 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681219 11.261765 20 6 0 0.123520 6.433291 8.681887 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819974 5.786431 10.912738 23 6 0 2.016239 5.273100 10.389649 24 6 0 2.265780 5.345116 9.011978 25 6 0 1.325317 5.920491 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081037 33 1 0 0.798199 12.634441 3.524737 34 1 0 0.897262 7.979434 5.330464 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070149 8.961173 37 1 0 -1.020722 6.775709 10.485748 38 1 0 0.630769 5.739083 11.979696 39 1 0 3.190650 4.948036 8.607393 40 1 0 1.513751 5.969317 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087653 4.836917 45 1 0 -0.251066 10.115326 6.147008 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447375 3.883064 5.609918 2.853086 0.000000 6 N 5.940215 5.185092 6.193179 3.086292 1.350519 7 N 7.633303 5.323901 5.678408 4.517552 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139703 9.010132 10.180084 10 C 7.220185 5.842963 6.181296 4.074880 2.083277 11 C 6.595761 4.016524 5.282764 3.829020 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240494 7.975552 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828182 6.070647 7.055283 22 C 6.073735 9.959963 11.623372 6.957531 7.966083 23 C 6.764583 10.225697 11.202770 6.762266 8.013327 24 C 6.297176 9.316251 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008384 6.917915 6.820388 4.797005 3.125481 33 H 6.775796 3.409984 5.107014 4.323309 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257888 10.605625 6.040245 6.851771 37 H 4.423352 8.746761 11.359932 6.573339 7.305080 38 H 6.769947 10.822333 12.672198 7.978543 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481659 40 H 4.926476 7.376936 7.951183 3.621251 5.634080 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374775 2.555546 4.510125 5.769686 5.443067 44 H 4.150119 2.316543 6.160258 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572772 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196310 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358559 2.087324 12 C 2.435166 3.603377 3.376510 10.048977 3.474087 13 C 3.297621 4.423126 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364844 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040683 8.045466 2.306748 7.760499 7.356301 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387423 8.565378 4.252132 3.510752 7.376211 25 C 5.554385 7.757641 2.871245 4.833405 6.675342 26 C 4.022034 4.382244 4.426713 11.344538 4.658217 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173677 5.529224 7.207713 13.914087 6.303702 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301064 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933556 3.350827 7.717498 8.209984 37 H 6.924966 9.126969 4.073590 5.635911 8.128603 38 H 8.113085 10.343743 5.835922 3.493380 9.155646 39 H 6.647532 8.716817 4.891954 3.494457 7.518465 40 H 5.144612 7.245259 2.525594 5.647240 6.244019 41 H 4.187490 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129194 43 H 6.711341 6.091825 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767281 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638035 6.684663 47 H 6.643143 7.932921 3.470416 10.546626 7.753332 48 H 6.086297 6.954977 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885111 23 C 9.277144 7.683348 7.628590 7.543234 7.934185 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416449 5.641253 5.342358 5.236998 5.562461 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753824 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770057 4.655052 29 C 4.715409 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131747 5.747480 5.876875 4.951728 5.671583 37 H 8.626634 6.565118 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648267 7.296829 6.938609 7.074618 7.214777 40 H 6.871313 5.155306 4.626806 4.613649 4.791258 41 H 4.049915 3.829037 2.726348 3.862651 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788826 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779102 7.959118 7.076885 8.932424 7.177196 33 H 5.731346 7.622689 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139144 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482036 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030517 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846384 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439081 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884621 32 H 7.953400 8.405623 8.137992 7.374215 6.863393 33 H 9.106149 10.073643 10.139032 9.241096 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246782 9.039202 8.661638 7.387509 6.404974 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790845 6.554481 45 H 5.426259 6.526764 6.825528 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150500 4.919906 47 H 6.779512 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433245 7.194581 7.204489 33 H 3.176296 3.711915 4.125835 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850201 12.390112 39 H 8.143795 8.172688 9.454042 10.591832 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764085 8.543514 5.214778 5.207965 37 H 9.150613 8.408802 9.278409 5.630681 6.818240 38 H 11.044608 9.160875 10.911477 7.021573 8.942624 39 H 9.440484 7.427976 9.520401 5.018692 8.083991 40 H 7.126380 6.498612 7.599709 2.751419 5.630537 41 H 3.369672 5.279331 4.275069 3.172779 4.523959 42 H 3.390752 7.975453 4.879343 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645036 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511968 48 H 3.061890 7.887106 5.750250 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803413 10.084942 7.322882 5.424658 42 H 11.096203 12.249353 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144228 11.542893 9.235252 44 H 6.029996 7.106923 9.060899 8.305998 6.113331 45 H 4.832898 5.529021 7.345025 6.678308 4.606745 46 H 5.806809 6.876037 8.452960 6.377221 4.041443 47 H 5.372149 6.964943 8.865016 7.546037 5.158693 48 H 6.702960 8.111826 9.923883 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494477 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525152515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3123 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2460 1408. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000042 0.000000780 0.000000400 2 9 0.000000333 0.000001143 0.000000693 3 9 -0.000000514 0.000000270 -0.000000155 4 8 -0.000000152 -0.000000071 -0.000000122 5 7 0.000000758 -0.000000251 0.000000365 6 7 0.000000726 -0.000000532 0.000000119 7 7 0.000001219 -0.000000546 0.000000325 8 7 -0.000000158 0.000000093 -0.000000104 9 7 -0.000000357 -0.000002126 -0.000001152 10 6 0.000001023 -0.000000855 0.000000168 11 6 0.000000915 -0.000000194 0.000000500 12 6 0.000000568 0.000000228 0.000000357 13 6 -0.000000005 0.000000325 0.000000184 14 6 -0.000000197 0.000000681 0.000000196 15 6 -0.000000722 0.000000858 0.000000018 16 6 -0.000000195 0.000000472 0.000000169 17 6 -0.000000050 0.000000345 0.000000143 18 6 -0.000000140 -0.000000001 -0.000000095 19 6 -0.000000571 -0.000001608 -0.000001192 20 6 -0.000000180 -0.000000457 -0.000000355 21 6 -0.000000007 -0.000000646 -0.000000215 22 6 0.000000043 -0.000001101 -0.000000552 23 6 -0.000000191 -0.000001372 -0.000000701 24 6 -0.000000471 -0.000001168 -0.000000630 25 6 -0.000000361 -0.000000746 -0.000000569 26 6 -0.000000036 0.000000516 0.000000218 27 6 -0.000000256 0.000000300 0.000000016 28 6 -0.000000328 0.000000507 0.000000035 29 6 -0.000000149 0.000000875 0.000000325 30 6 0.000000047 0.000001097 0.000000564 31 6 0.000000085 0.000000928 0.000000461 32 1 0.000001106 -0.000001207 0.000000032 33 1 0.000000969 0.000000190 0.000000584 34 1 -0.000000174 -0.000000153 -0.000000165 35 1 -0.000000040 0.000000989 0.000000435 36 1 0.000000034 0.000000360 0.000000186 37 1 0.000000156 -0.000000429 -0.000000097 38 1 0.000000044 -0.000001160 -0.000000523 39 1 -0.000000658 -0.000001343 -0.000000994 40 1 -0.000000534 -0.000000608 -0.000000587 41 1 -0.000000382 -0.000000001 -0.000000196 42 1 -0.000000211 0.000001015 0.000000355 43 1 0.000000182 0.000001409 0.000000746 44 1 0.000000686 0.000000488 0.000000619 45 1 0.000000580 0.000000064 0.000000320 46 1 -0.000000861 0.000000548 -0.000000211 47 1 -0.000000856 0.000001083 0.000000034 48 1 -0.000000758 0.000001013 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000037 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= -1.50D-11 DEPred=-5.44D-12 R= 2.76D+00 Trust test= 2.76D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.77434623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-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 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 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1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09002 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.194724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699717 2 9 0 -1.992311 10.817551 2.789944 3 9 0 2.392319 9.343743 -0.040619 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110684 11.215300 5.090258 6 7 0 2.126700 10.941880 5.936930 7 7 0 2.679312 12.653598 4.564458 8 7 0 -0.489483 7.380065 6.492420 9 7 0 3.766431 4.199194 11.971754 10 6 0 3.039816 11.829183 5.581827 11 6 0 1.457624 12.233495 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370232 7.119806 3.456188 16 6 0 -1.475518 7.895927 5.810565 17 6 0 -2.183675 7.277716 8.054574 18 6 0 -0.864122 7.030264 7.772279 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110671 6.362355 10.063643 22 6 0 0.819956 5.786397 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265803 5.345169 9.011985 25 6 0 1.325338 5.920537 8.171775 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284080 1.975296 28 6 0 1.303897 9.708455 0.660223 29 6 0 0.340392 10.492295 0.044439 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998010 11.886349 6.081051 33 1 0 0.798235 12.634419 3.524718 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980027 4.144366 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020760 6.775633 10.485740 38 1 0 0.630736 5.739016 11.979687 39 1 0 3.190690 4.948123 8.607404 40 1 0 1.513787 5.969394 7.105206 41 1 0 1.961270 8.671025 2.422525 42 1 0 0.463671 10.805037 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941921 11.087662 4.836915 45 1 0 -0.251066 10.115331 6.147007 46 1 0 -0.490836 6.496993 3.635825 47 1 0 -2.265881 6.520288 3.637774 48 1 0 -1.371858 7.427843 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447387 3.883069 5.609921 2.853082 0.000000 6 N 5.940219 5.185097 6.193197 3.086296 1.350519 7 N 7.633316 5.323911 5.678401 4.517538 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180065 10 C 7.220191 5.842971 6.181307 4.074874 2.083277 11 C 6.595777 4.016532 5.282750 3.829005 1.345632 12 C 4.088689 3.015227 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932420 4.269136 17 C 1.714591 6.346919 9.525772 4.976484 5.928283 18 C 2.543190 6.359246 8.774848 4.071426 5.348609 19 C 8.188744 11.582808 12.240490 7.975549 9.180422 20 C 3.982807 7.642870 9.471024 4.747996 6.061509 21 C 4.699171 8.734761 10.828192 6.070659 7.055306 22 C 6.073734 9.959974 11.623380 6.957541 7.966099 23 C 6.764584 10.225696 11.202767 6.762264 8.013314 24 C 6.297178 9.316239 9.897183 5.605869 7.153509 25 C 4.981852 7.996977 8.961038 4.468035 6.129954 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714081 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008387 6.917924 6.820406 4.797002 3.125481 33 H 6.775817 3.409993 5.106984 4.323289 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040247 6.851782 37 H 4.423350 8.746787 11.359953 6.573363 7.305130 38 H 6.769945 10.822351 12.672213 7.978560 8.813868 39 H 7.122435 9.754820 9.733815 5.794076 7.481594 40 H 4.926480 7.376913 7.951155 3.621212 5.634008 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150138 2.316543 6.160255 3.362021 2.072115 45 H 3.497726 3.846417 6.772706 2.720715 2.044752 46 H 4.208342 4.651577 5.471089 2.631256 5.190632 47 H 3.463404 4.388636 6.572770 3.946067 5.962721 48 H 4.611385 3.467148 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447359 0.000000 9 N 9.196284 11.292776 7.632421 0.000000 10 C 1.321811 1.358183 5.751502 9.978771 0.000000 11 C 2.203509 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474086 13 C 3.297625 4.423121 2.970253 10.011172 4.295849 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040683 8.045474 2.306748 7.760500 7.356302 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263149 10.416505 6.486573 1.163234 9.130076 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558022 8.809357 3.732675 4.832399 7.739409 22 C 7.283215 9.535001 4.877866 3.510335 8.358325 23 C 7.209290 9.425714 5.089825 2.592202 8.194201 24 C 6.387370 8.565315 4.252130 3.510752 7.376145 25 C 5.554332 7.757582 2.871242 4.833405 6.675280 26 C 4.022044 4.382242 4.426712 11.344535 4.658224 27 C 4.395707 4.503180 5.181386 11.507768 4.786477 28 C 5.481056 5.080225 6.530860 12.820560 5.633213 29 C 6.173691 5.529227 7.207712 13.914083 6.303715 30 C 5.914340 5.426695 6.690327 13.789428 6.206298 31 C 4.907503 4.872136 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687433 1.081956 33 H 3.232378 2.149389 6.170389 12.301041 3.147187 34 H 3.264262 5.060658 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947666 6.144324 36 H 6.910973 8.933567 3.350827 7.717501 8.209988 37 H 6.925012 9.127024 4.073597 5.635910 8.128653 38 H 8.113114 10.343777 5.835926 3.493380 9.155676 39 H 6.647453 8.716722 4.891949 3.494457 7.518368 40 H 5.144527 7.245166 2.525587 5.647239 6.243923 41 H 4.187504 4.578684 4.923089 10.697834 4.595477 42 H 7.121476 6.255965 8.280706 14.914972 7.129208 43 H 6.711352 6.091836 7.452588 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526081 4.187406 2.767279 9.223266 3.753214 46 H 5.648327 6.986843 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546634 7.753330 48 H 6.086303 6.954972 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214761 4.789602 4.817591 3.915574 4.672449 18 C 6.681893 4.387864 4.269908 3.670713 4.346585 19 C 10.396054 8.971871 8.927514 8.919752 9.263272 20 C 7.401562 5.369090 5.282514 4.933461 5.478187 21 C 8.388073 6.412007 6.528088 6.146235 6.768950 22 C 9.270450 7.492072 7.594619 7.344523 7.885111 23 C 9.277126 7.683344 7.628588 7.543235 7.934192 24 C 8.395060 6.839668 6.597502 6.598949 6.872916 25 C 7.416400 5.641227 5.342341 5.236995 5.562473 26 C 3.319586 2.518513 1.525002 2.538038 2.997855 27 C 3.753812 3.588187 2.534659 3.622758 3.664213 28 C 4.417594 4.729976 3.809727 4.770056 4.655050 29 C 4.715405 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081053 2.858480 3.602578 4.874222 5.926036 34 H 4.417099 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131762 5.747492 5.876879 4.951727 5.671577 37 H 8.626689 6.565163 6.820552 6.312867 7.046644 38 H 10.105433 8.352816 8.556162 8.275197 8.863436 39 H 8.648189 7.296788 6.938584 7.074614 7.214793 40 H 6.871233 5.155257 4.626774 4.613643 4.791278 41 H 4.049899 3.829037 2.726348 3.862650 3.817544 42 H 5.548066 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716418 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092718 4.227578 2.788825 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171189 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616156 11.491182 7.769879 32 H 6.779096 7.959116 7.076874 8.932382 7.177176 33 H 5.731349 7.622706 7.225770 11.308410 8.093553 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741355 2.729880 4.583012 2.163436 38 H 6.866341 5.069026 4.648033 2.675585 3.408045 39 H 6.187516 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035372 2.687914 4.592330 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379334 5.139161 5.008482 9.884912 6.130427 45 H 2.556997 3.927575 3.540478 8.132488 4.485904 46 H 2.766967 4.795891 4.187358 8.573601 5.083723 47 H 2.690367 4.482027 4.395353 9.436032 5.582104 48 H 3.436368 5.706801 5.403095 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036098 9.076941 9.030516 7.921750 6.711691 27 C 8.697517 9.604568 9.358080 8.135703 7.051835 28 C 10.080759 10.987753 10.716411 9.471824 8.412621 29 C 10.846396 11.853070 11.707764 10.517461 9.376816 30 C 10.332235 11.439090 11.456815 10.361066 9.131149 31 C 8.978957 10.109841 10.189425 9.146387 7.884608 32 H 7.953416 8.405629 8.137956 7.374141 6.863324 33 H 9.106176 10.073661 10.139018 9.241051 8.182248 34 H 5.102339 5.998094 5.845656 4.729258 3.534879 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932161 4.252795 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246792 9.039210 8.661635 7.387492 6.404957 42 H 11.923439 12.918999 12.744598 11.533578 10.414943 43 H 11.065228 12.224282 12.324731 11.274512 10.011873 44 H 7.094942 8.253678 8.566949 7.790824 6.554459 45 H 5.426286 6.526784 6.825526 6.107142 4.917421 46 H 6.440458 7.428090 7.307358 6.150516 4.919922 47 H 6.779503 7.936373 8.091964 7.127356 5.814957 48 H 7.831839 8.934887 8.934873 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194598 7.204505 33 H 3.176281 3.711889 4.125808 4.112257 3.624209 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340591 9.143452 10.514098 11.166336 10.527679 38 H 10.055285 10.628589 12.014152 12.850218 12.390128 39 H 8.143770 8.172661 9.454016 10.591808 10.577433 40 H 5.892791 6.116261 7.454021 8.466871 8.313126 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653333 4.731677 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926181 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044008 4.993935 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861271 8.764084 8.543535 5.214780 5.207965 37 H 9.150639 8.408850 9.278466 5.630702 6.818249 38 H 11.044625 9.160903 10.911514 7.021588 8.942629 39 H 9.440461 7.427866 9.520329 5.018668 8.083985 40 H 7.126354 6.498509 7.599636 2.751380 5.630530 41 H 3.369672 5.279341 4.275040 3.172778 4.523958 42 H 3.390752 7.975472 4.879324 6.933501 6.066878 43 H 2.136528 7.992445 4.119443 6.556798 4.579393 44 H 2.813769 5.156423 2.672538 3.645167 2.555729 45 H 4.109713 4.603858 3.784605 2.558796 3.023236 46 H 4.246722 7.427923 6.272324 2.645041 3.063049 47 H 4.425812 8.602357 6.839897 3.872952 2.511969 48 H 3.061887 7.887110 5.750238 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312096 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303054 4.960268 4.307108 0.000000 40 H 4.764327 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803434 10.084956 7.322854 5.424625 42 H 11.096205 12.249375 13.921535 11.566292 9.484648 43 H 9.735223 11.177737 13.144246 11.542871 9.235229 44 H 6.030013 7.106971 9.060930 8.305962 6.113290 45 H 4.832911 5.529070 7.345057 6.678269 4.606696 46 H 5.806804 6.876030 8.452957 6.377243 4.041470 47 H 5.372139 6.964923 8.865004 7.546065 5.158726 48 H 6.702955 8.111823 9.923882 8.087081 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771736 0.000000 46 H 3.494472 6.390173 6.053967 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528129982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000018 -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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3014 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2988 2786. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000041 0.000000812 0.000000331 2 9 0.000000294 0.000001143 0.000000716 3 9 -0.000000537 0.000000288 -0.000000150 4 8 -0.000000173 -0.000000063 -0.000000132 5 7 0.000000697 -0.000000129 0.000000282 6 7 0.000000922 -0.000000695 0.000000158 7 7 0.000001037 -0.000000588 0.000000396 8 7 -0.000000295 0.000000098 -0.000000090 9 7 -0.000000436 -0.000002076 -0.000001219 10 6 0.000001007 -0.000000808 0.000000152 11 6 0.000001077 -0.000000084 0.000000429 12 6 0.000000459 0.000000124 0.000000410 13 6 0.000000050 0.000000348 0.000000130 14 6 -0.000000216 0.000000727 0.000000237 15 6 -0.000000669 0.000000809 0.000000002 16 6 0.000000001 0.000000472 0.000000139 17 6 -0.000000007 0.000000321 0.000000175 18 6 -0.000000131 -0.000000018 -0.000000066 19 6 -0.000000189 -0.000001862 -0.000000853 20 6 -0.000000181 -0.000000477 -0.000000232 21 6 -0.000000027 -0.000000587 -0.000000342 22 6 -0.000000118 -0.000000999 -0.000000508 23 6 -0.000000367 -0.000001273 -0.000000786 24 6 -0.000000471 -0.000001163 -0.000000907 25 6 -0.000000416 -0.000000759 -0.000000574 26 6 -0.000000064 0.000000540 0.000000239 27 6 -0.000000258 0.000000328 -0.000000016 28 6 -0.000000281 0.000000457 0.000000097 29 6 -0.000000188 0.000000902 0.000000315 30 6 0.000000071 0.000001105 0.000000484 31 6 0.000000155 0.000000898 0.000000523 32 1 0.000001084 -0.000001207 0.000000029 33 1 0.000000954 0.000000160 0.000000606 34 1 -0.000000190 -0.000000153 -0.000000154 35 1 -0.000000058 0.000000976 0.000000422 36 1 0.000000084 0.000000352 0.000000202 37 1 0.000000187 -0.000000387 -0.000000104 38 1 0.000000085 -0.000001147 -0.000000474 39 1 -0.000000631 -0.000001404 -0.000000979 40 1 -0.000000564 -0.000000631 -0.000000586 41 1 -0.000000371 0.000000008 -0.000000218 42 1 -0.000000210 0.000001012 0.000000356 43 1 0.000000173 0.000001407 0.000000753 44 1 0.000000689 0.000000499 0.000000554 45 1 0.000000580 0.000000064 0.000000369 46 1 -0.000000886 0.000000550 -0.000000224 47 1 -0.000000872 0.000001088 0.000000043 48 1 -0.000000760 0.000001023 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000034 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= 2.27D-12 DEPred=-1.19D-11 R=-1.90D-01 Trust test=-1.90D-01 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.50737571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 -0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00001 0.00001 2.58366 D16 0.54527 0.00000 0.00000 0.00001 0.00001 0.54528 D17 1.55609 0.00000 0.00000 0.00001 0.00001 1.55611 D18 -0.59005 0.00000 0.00000 0.00002 0.00002 -0.59003 D19 -2.62843 0.00000 0.00000 0.00002 0.00002 -2.62841 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 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0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.095454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979816 6.699717 2 9 0 -1.992311 10.817544 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936918 7 7 0 2.679285 12.653625 4.564464 8 7 0 -0.489480 7.380059 6.492418 9 7 0 3.766422 4.199174 11.971753 10 6 0 3.039805 11.829201 5.581819 11 6 0 1.457600 12.233513 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981144 4.681221 11.261765 20 6 0 0.123520 6.433291 8.681887 21 6 0 -0.110652 6.362392 10.063648 22 6 0 0.819973 5.786430 10.912738 23 6 0 2.016239 5.273101 10.389649 24 6 0 2.265781 5.345119 9.011979 25 6 0 1.325318 5.920493 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436038 2.100111 32 1 0 3.998002 11.886371 6.081038 33 1 0 0.798201 12.634440 3.524737 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020724 6.775706 10.485747 38 1 0 0.630767 5.739080 11.979696 39 1 0 3.190652 4.948040 8.607393 40 1 0 1.513753 5.969320 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941928 11.087654 4.836917 45 1 0 -0.251066 10.115327 6.147008 46 1 0 -0.490824 6.496988 3.635827 47 1 0 -2.265869 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883065 5.609919 2.853086 0.000000 6 N 5.940216 5.185092 6.193180 3.086292 1.350519 7 N 7.633304 5.323902 5.678409 4.517552 2.192204 8 N 2.556038 5.270970 7.405500 2.759833 4.385849 9 N 9.349135 12.699270 13.139703 9.010132 10.180082 10 C 7.220186 5.842964 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282764 3.829020 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240494 7.975552 9.180437 20 C 3.982807 7.642868 9.471026 4.747996 6.061513 21 C 4.699172 8.734747 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202770 6.762266 8.013326 24 C 6.297176 9.316250 9.897198 5.605884 7.153548 25 C 4.981850 7.996989 8.961053 4.468053 6.129994 26 C 5.268144 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844373 3.617332 2.353043 4.949958 5.155224 30 C 6.932237 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917916 6.820389 4.797005 3.125481 33 H 6.775797 3.409985 5.107013 4.323308 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746762 11.359933 6.573340 7.305081 38 H 6.769947 10.822334 12.672199 7.978544 8.813837 39 H 7.122432 9.754841 9.733841 5.794102 7.481655 40 H 4.926476 7.376935 7.951182 3.621249 5.634076 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447370 0.000000 9 N 9.196308 11.292809 7.632421 0.000000 10 C 1.321811 1.358183 5.751514 9.978804 0.000000 11 C 2.203509 1.322465 5.677502 11.358557 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040683 8.045467 2.306748 7.760499 7.356301 18 C 5.254934 7.380242 1.378678 6.862403 6.562661 19 C 8.263171 10.416535 6.486573 1.163234 9.130107 20 C 5.645796 7.885282 2.462908 5.393072 6.872480 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534988 4.877864 3.510335 8.358315 23 C 7.209309 9.425739 5.089825 2.592202 8.194228 24 C 6.387420 8.565374 4.252132 3.510752 7.376207 25 C 5.554382 7.757638 2.871245 4.833405 6.675338 26 C 4.022034 4.382244 4.426713 11.344538 4.658218 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481041 5.080229 6.530861 12.820565 5.633202 29 C 6.173677 5.529225 7.207713 13.914087 6.303702 30 C 5.914329 5.426689 6.690327 13.789431 6.206287 31 C 4.907493 4.872132 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372879 9.687474 1.081956 33 H 3.232378 2.149389 6.170395 12.301062 3.147187 34 H 3.264265 5.060674 1.905897 8.162669 4.412978 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933557 3.350827 7.717498 8.209985 37 H 6.924968 9.126971 4.073591 5.635911 8.128605 38 H 8.113086 10.343743 5.835922 3.493380 9.155646 39 H 6.647527 8.716812 4.891954 3.494457 7.518459 40 H 5.144607 7.245255 2.525593 5.647240 6.244014 41 H 4.187490 4.578697 4.923092 10.697839 4.595473 42 H 7.121461 6.255962 8.280707 14.914976 7.129195 43 H 6.711342 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986855 2.989971 9.638037 6.684663 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396075 8.971876 8.927517 8.919751 9.263266 20 C 7.401568 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411984 6.528075 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277143 7.683347 7.628590 7.543234 7.934186 24 C 8.395107 6.839691 6.597516 6.598951 6.872905 25 C 7.416446 5.641252 5.342357 5.236998 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753824 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675128 3.114060 2.564708 3.127963 3.614696 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081054 2.858479 3.602588 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626636 6.565120 6.820527 6.312858 7.046650 38 H 10.105399 8.352787 8.556146 8.275192 8.863439 39 H 8.648262 7.296827 6.938608 7.074618 7.214778 40 H 6.871309 5.155304 4.626804 4.613649 4.791260 41 H 4.049915 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.223000 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944613 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992589 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616154 11.491184 7.769878 32 H 6.779102 7.959119 7.076884 8.932421 7.177195 33 H 5.731347 7.622690 7.225766 11.308428 8.093556 34 H 2.422300 4.171969 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379327 5.139146 5.008474 9.884915 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030517 7.921763 6.711706 27 C 8.697507 9.604559 9.358083 8.135717 7.051851 28 C 10.080748 10.987744 10.716413 9.471839 8.412636 29 C 10.846385 11.853061 11.707766 10.517474 9.376829 30 C 10.332223 11.439081 11.456816 10.361078 9.131162 31 C 8.978944 10.109831 10.189426 9.146400 7.884621 32 H 7.953400 8.405623 8.137989 7.374211 6.863389 33 H 9.106149 10.073643 10.139031 9.241093 8.182289 34 H 5.102328 5.998086 5.845658 4.729272 3.534896 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289115 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246783 9.039202 8.661638 7.387508 6.404974 42 H 11.923428 12.918991 12.744600 11.533591 10.414956 43 H 11.065215 12.224272 12.324732 11.274523 10.011885 44 H 7.094916 8.253658 8.566949 7.790843 6.554479 45 H 5.426260 6.526764 6.825527 6.107164 4.917446 46 H 6.440460 7.428090 7.307351 6.150502 4.919907 47 H 6.779513 7.936379 8.091958 7.127340 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626023 5.614250 6.433245 7.194582 7.204490 33 H 3.176296 3.711915 4.125834 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514077 11.166314 10.527656 38 H 10.055269 10.628574 12.014137 12.850202 12.390112 39 H 8.143794 8.172687 9.454041 10.591831 10.577455 40 H 5.892819 6.116291 7.454049 8.466897 8.313150 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653338 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044017 4.993950 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861267 8.764085 8.543515 5.214778 5.207965 37 H 9.150614 8.408804 9.278411 5.630682 6.818240 38 H 11.044609 9.160875 10.911478 7.021574 8.942624 39 H 9.440483 7.427969 9.520397 5.018691 8.083991 40 H 7.126379 6.498607 7.599705 2.751417 5.630537 41 H 3.369672 5.279331 4.275069 3.172779 4.523959 42 H 3.390752 7.975454 4.879343 6.933501 6.066877 43 H 2.136528 7.992430 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672530 3.645167 2.555726 45 H 4.109714 4.603861 3.784601 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645037 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511967 48 H 3.061889 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322881 5.424657 42 H 11.096203 12.249353 13.921520 11.566315 9.484673 43 H 9.735219 11.177714 13.144229 11.542892 9.235251 44 H 6.029997 7.106925 9.060900 8.305996 6.113329 45 H 4.832899 5.529023 7.345026 6.678305 4.606742 46 H 5.806809 6.876037 8.452960 6.377223 4.041445 47 H 5.372149 6.964942 8.865016 7.546040 5.158695 48 H 6.702960 8.111826 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494477 6.390178 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525164859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000018 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3014 2547. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2460 1408. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000036 0.000000798 0.000000414 2 9 0.000000346 0.000001138 0.000000685 3 9 -0.000000498 0.000000263 -0.000000164 4 8 -0.000000167 -0.000000071 -0.000000105 5 7 0.000000955 -0.000000284 0.000000485 6 7 0.000000526 -0.000000461 -0.000000045 7 7 0.000001358 -0.000000428 0.000000275 8 7 -0.000000194 0.000000081 -0.000000024 9 7 -0.000000419 -0.000002089 -0.000001209 10 6 0.000001023 -0.000000966 0.000000269 11 6 0.000000644 -0.000000355 0.000000517 12 6 0.000000667 0.000000340 0.000000361 13 6 -0.000000010 0.000000330 0.000000187 14 6 -0.000000200 0.000000670 0.000000155 15 6 -0.000000734 0.000000868 0.000000011 16 6 -0.000000103 0.000000437 0.000000237 17 6 -0.000000011 0.000000336 0.000000155 18 6 -0.000000080 0.000000020 -0.000000221 19 6 -0.000000287 -0.000001778 -0.000000935 20 6 -0.000000188 -0.000000458 -0.000000367 21 6 -0.000000021 -0.000000631 -0.000000283 22 6 -0.000000121 -0.000001033 -0.000000488 23 6 -0.000000285 -0.000001316 -0.000000803 24 6 -0.000000454 -0.000001145 -0.000000807 25 6 -0.000000435 -0.000000706 -0.000000576 26 6 -0.000000037 0.000000511 0.000000202 27 6 -0.000000277 0.000000301 0.000000042 28 6 -0.000000336 0.000000515 0.000000034 29 6 -0.000000149 0.000000876 0.000000319 30 6 0.000000034 0.000001097 0.000000591 31 6 0.000000096 0.000000914 0.000000460 32 1 0.000001149 -0.000001194 0.000000043 33 1 0.000000984 0.000000217 0.000000570 34 1 -0.000000176 -0.000000145 -0.000000184 35 1 -0.000000044 0.000000993 0.000000434 36 1 0.000000017 0.000000361 0.000000182 37 1 0.000000169 -0.000000445 -0.000000087 38 1 0.000000059 -0.000001176 -0.000000488 39 1 -0.000000623 -0.000001361 -0.000000981 40 1 -0.000000522 -0.000000617 -0.000000555 41 1 -0.000000384 -0.000000000 -0.000000196 42 1 -0.000000211 0.000001016 0.000000350 43 1 0.000000183 0.000001410 0.000000742 44 1 0.000000688 0.000000464 0.000000635 45 1 0.000000574 0.000000066 0.000000285 46 1 -0.000000855 0.000000547 -0.000000208 47 1 -0.000000857 0.000001080 0.000000032 48 1 -0.000000758 0.000001008 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000046 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 1.64D-11 DEPred=-1.10D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.96969538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 -0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 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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 0.000031 0.000004 NO Predicted change in Energy=-1.653325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965502 7.979808 6.699717 2 9 0 -1.992311 10.817553 2.789944 3 9 0 2.392316 9.343740 -0.040621 4 8 0 1.083735 8.428030 4.481592 5 7 0 1.110686 11.215298 5.090259 6 7 0 2.126700 10.941877 5.936933 7 7 0 2.679319 12.653590 4.564460 8 7 0 -0.489483 7.380067 6.492420 9 7 0 3.766434 4.199201 11.971756 10 6 0 3.039819 11.829176 5.581831 11 6 0 1.457631 12.233490 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053060 9.196332 4.183065 14 6 0 -1.352620 8.344862 4.380031 15 6 0 -1.370235 7.119808 3.456188 16 6 0 -1.475519 7.895927 5.810566 17 6 0 -2.183676 7.277713 8.054572 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981153 4.681242 11.261767 20 6 0 0.123519 6.433294 8.681887 21 6 0 -0.110676 6.362347 10.063642 22 6 0 0.819953 5.786391 10.912733 23 6 0 2.016245 5.273116 10.389651 24 6 0 2.265809 5.345181 9.011986 25 6 0 1.325343 5.920548 8.171777 26 6 0 0.072411 9.645730 2.731194 27 6 0 1.188933 9.284079 1.975295 28 6 0 1.303895 9.708453 0.660222 29 6 0 0.340390 10.492294 0.044438 30 6 0 -0.778142 10.860163 0.785751 31 6 0 -0.891004 10.436042 2.100111 32 1 0 3.998013 11.886340 6.081057 33 1 0 0.798245 12.634415 3.524716 34 1 0 0.897257 7.979437 5.330463 35 1 0 -2.210779 8.980029 4.144367 36 1 0 -2.733870 7.070132 8.961167 37 1 0 -1.020768 6.775617 10.485737 38 1 0 0.630729 5.739004 11.979685 39 1 0 3.190700 4.948143 8.607406 40 1 0 1.513795 5.969411 7.105208 41 1 0 1.961267 8.671023 2.422524 42 1 0 0.463669 10.805036 -0.986295 43 1 0 -1.564410 11.471550 0.356839 44 1 0 -0.941919 11.087665 4.836913 45 1 0 -0.251067 10.115332 6.147006 46 1 0 -0.490840 6.496994 3.635824 47 1 0 -2.265885 6.520291 3.637775 48 1 0 -1.371862 7.427845 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928105 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447390 3.883071 5.609923 2.853080 0.000000 6 N 5.940219 5.185099 6.193201 3.086295 1.350518 7 N 7.633319 5.323915 5.678402 4.517534 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385840 9 N 9.349136 12.699268 13.139698 9.010128 10.180059 10 C 7.220192 5.842974 6.181311 4.074872 2.083277 11 C 6.595781 4.016535 5.282749 3.829001 1.345632 12 C 4.088693 3.015227 5.833949 2.422634 1.446395 13 C 4.036803 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715502 3.808435 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346920 9.525772 4.976484 5.928284 18 C 2.543190 6.359247 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180416 20 C 3.982807 7.642870 9.471024 4.747996 6.061506 21 C 4.699170 8.734763 10.828194 6.070662 7.055309 22 C 6.073734 9.959976 11.623382 6.957543 7.966100 23 C 6.764584 10.225696 11.202767 6.762264 8.013309 24 C 6.297179 9.316236 9.897180 5.605865 7.153498 25 C 4.981853 7.996975 8.961035 4.468031 6.129943 26 C 5.268148 2.374805 3.627136 2.359971 3.017738 27 C 6.424999 3.624294 2.348533 2.650549 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844376 3.617332 2.353043 4.949958 5.155230 30 C 6.932242 2.343675 3.610296 4.800115 4.714084 31 C 5.611862 1.354363 4.068912 3.688246 3.681710 32 H 8.008387 6.917927 6.820412 4.797000 3.125481 33 H 6.775823 3.409997 5.106978 4.323285 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251776 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040247 6.851784 37 H 4.423349 8.746792 11.359957 6.573368 7.305139 38 H 6.769944 10.822354 12.672217 7.978564 8.813873 39 H 7.122435 9.754816 9.733810 5.794070 7.481578 40 H 4.926481 7.376908 7.951149 3.621204 5.633991 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877832 4.504662 2.597954 5.994367 6.124660 43 H 7.374783 2.555546 4.510125 5.769686 5.443075 44 H 4.150144 2.316542 6.160254 3.362021 2.072115 45 H 3.497729 3.846415 6.772707 2.720716 2.044752 46 H 4.208340 4.651576 5.471087 2.631256 5.190632 47 H 3.463400 4.388635 6.572769 3.946068 5.962720 48 H 4.611383 3.467147 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454151 6.447355 0.000000 9 N 9.196276 11.292765 7.632421 0.000000 10 C 1.321811 1.358183 5.751496 9.978759 0.000000 11 C 2.203508 1.322465 5.677490 11.358525 2.087324 12 C 2.435165 3.603377 3.376508 10.048968 3.474086 13 C 3.297625 4.423120 2.970253 10.011171 4.295848 14 C 4.612384 5.903870 2.477503 10.051144 5.733958 15 C 5.743767 6.946215 3.172092 10.364855 6.793017 16 C 4.719084 6.438230 1.305107 8.894050 5.992582 17 C 6.040682 8.045475 2.306748 7.760501 7.356301 18 C 5.254924 7.380235 1.378678 6.862404 6.562650 19 C 8.263141 10.416495 6.486574 1.163234 9.130064 20 C 5.645779 7.885265 2.462908 5.393073 6.872459 21 C 6.558023 8.809359 3.732676 4.832399 7.739410 22 C 7.283214 9.535000 4.877867 3.510335 8.358323 23 C 7.209282 9.425705 5.089825 2.592202 8.194191 24 C 6.387355 8.565298 4.252130 3.510752 7.376127 25 C 5.554317 7.757567 2.871241 4.833405 6.675263 26 C 4.022046 4.382243 4.426712 11.344535 4.658226 27 C 4.395711 4.503180 5.181386 11.507768 4.786480 28 C 5.481061 5.080226 6.530860 12.820560 5.633217 29 C 6.173696 5.529230 7.207712 13.914083 6.303720 30 C 5.914344 5.426699 6.690327 13.789427 6.206303 31 C 4.907505 4.872140 5.365872 12.571367 5.432731 32 H 2.101094 2.151207 6.372859 9.687418 1.081956 33 H 3.232378 2.149389 6.170387 12.301035 3.147187 34 H 3.264259 5.060653 1.905895 8.162667 4.412963 35 H 5.086832 6.130627 3.322061 10.947667 6.144324 36 H 6.910972 8.933569 3.350827 7.717502 8.209988 37 H 6.925020 9.127033 4.073599 5.635910 8.128661 38 H 8.113117 10.343780 5.835927 3.493380 9.155679 39 H 6.647433 8.716698 4.891949 3.494457 7.518343 40 H 5.144506 7.245143 2.525586 5.647239 6.243899 41 H 4.187507 4.578682 4.923089 10.697834 4.595478 42 H 7.121481 6.255968 8.280706 14.914972 7.129214 43 H 6.711356 6.091841 7.452588 14.704124 6.973332 44 H 3.263084 3.954708 4.085545 10.978410 4.118128 45 H 2.526080 4.187406 2.767278 9.223266 3.753214 46 H 5.648327 6.986841 2.989977 9.638049 6.684658 47 H 6.643143 7.932915 3.470421 10.546638 7.753329 48 H 6.086304 6.954972 4.179110 11.326755 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214763 4.789605 4.817592 3.915573 4.672447 18 C 6.681892 4.387865 4.269909 3.670713 4.346585 19 C 10.396047 8.971870 8.927514 8.919753 9.263274 20 C 7.401559 5.369090 5.282514 4.933462 5.478188 21 C 8.388077 6.412012 6.528091 6.146236 6.768950 22 C 9.270451 7.492075 7.594621 7.344524 7.885112 23 C 9.277119 7.683343 7.628588 7.543236 7.934194 24 C 8.395046 6.839663 6.597499 6.598948 6.872919 25 C 7.416388 5.641221 5.342338 5.236995 5.562476 26 C 3.319586 2.518513 1.525002 2.538038 2.997854 27 C 3.753810 3.588187 2.534659 3.622758 3.664213 28 C 4.417593 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090299 4.354601 5.125925 5.093126 30 C 4.371147 4.400294 3.851730 4.424434 4.633796 31 C 3.675131 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638134 7.643812 33 H 1.081053 2.858480 3.602577 4.874222 5.926035 34 H 4.417094 2.666544 1.923657 2.469575 3.064864 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131766 5.747495 5.876881 4.951727 5.671576 37 H 8.626699 6.565172 6.820557 6.312868 7.046642 38 H 10.105438 8.352821 8.556166 8.275199 8.863436 39 H 8.648170 7.296780 6.938579 7.074613 7.214798 40 H 6.871215 5.155247 4.626767 4.613642 4.791283 41 H 4.049895 3.829037 2.726348 3.862650 3.817544 42 H 5.548068 6.138614 5.438495 6.176473 6.056382 43 H 5.011831 5.081148 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810762 4.223002 45 H 3.299289 1.091271 2.177346 2.733163 4.179259 46 H 6.092715 4.227578 2.788825 2.170513 1.092475 47 H 6.849814 4.710395 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764153 2.486931 3.718283 1.402677 26 C 3.865285 6.247863 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549788 10.518399 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553128 12.906216 9.546101 30 C 5.875525 8.224673 7.967878 12.730212 9.097205 31 C 4.534458 6.863064 6.616156 11.491182 7.769879 32 H 6.779093 7.959113 7.076868 8.932368 7.177168 33 H 5.731350 7.622710 7.225770 11.308404 8.093551 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741353 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634032 2.675963 3.408639 40 H 3.784648 4.035374 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521972 8.787882 8.672033 13.626734 9.876212 44 H 3.379336 5.139166 5.008485 9.884912 6.130428 45 H 2.556997 3.927578 3.540479 8.132488 4.485905 46 H 2.766967 4.795889 4.187358 8.573605 5.083724 47 H 2.690367 4.482025 4.395353 9.436036 5.582105 48 H 3.436368 5.706800 5.403095 10.241348 6.526056 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036101 9.076943 9.030515 7.921747 6.711688 27 C 8.697520 9.604570 9.358080 8.135700 7.051832 28 C 10.080761 10.987755 10.716411 9.471821 8.412618 29 C 10.846398 11.853072 11.707764 10.517458 9.376813 30 C 10.332237 11.439093 11.456815 10.361063 9.131146 31 C 8.978960 10.109843 10.189424 9.146385 7.884605 32 H 7.953415 8.405625 8.137943 7.374120 6.863305 33 H 9.106180 10.073663 10.139013 9.241039 8.182238 34 H 5.102342 5.998096 5.845656 4.729255 3.534876 35 H 6.804447 8.074369 8.403125 7.546236 6.171273 36 H 2.932159 4.252793 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246795 9.039212 8.661635 7.387489 6.404953 42 H 11.923442 12.919001 12.744598 11.533575 10.414940 43 H 11.065230 12.224284 12.324731 11.274509 10.011870 44 H 7.094948 8.253683 8.566949 7.790820 6.554455 45 H 5.426292 6.526788 6.825526 6.107137 4.917416 46 H 6.440458 7.428091 7.307361 6.150521 4.919926 47 H 6.779501 7.936373 8.091966 7.127361 5.814962 48 H 7.831839 8.934887 8.934875 7.822106 6.539895 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626034 5.614265 6.433267 7.194605 7.204510 33 H 3.176278 3.711884 4.125804 4.112255 3.624210 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340595 9.143456 10.514102 11.166341 10.527684 38 H 10.055288 10.628592 12.014156 12.850221 12.390132 39 H 8.143765 8.172656 9.454011 10.591803 10.577428 40 H 5.892785 6.116255 7.454016 8.466866 8.313121 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324176 3.653332 4.731675 5.436121 5.219455 47 H 4.007230 4.726323 5.636801 5.956638 5.402029 48 H 2.666369 3.192232 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044004 4.993931 0.000000 35 H 2.835623 7.123658 4.774173 3.473888 0.000000 36 H 7.861272 8.764082 8.543540 5.214780 5.207965 37 H 9.150643 8.408856 9.278477 5.630707 6.818250 38 H 11.044629 9.160904 10.911520 7.021591 8.942630 39 H 9.440457 7.427838 9.520312 5.018663 8.083984 40 H 7.126349 6.498483 7.599619 2.751371 5.630529 41 H 3.369672 5.279343 4.275034 3.172778 4.523959 42 H 3.390752 7.975479 4.879323 6.933501 6.066879 43 H 2.136528 7.992451 4.119446 6.556798 4.579393 44 H 2.813768 5.156423 2.672539 3.645167 2.555730 45 H 4.109712 4.603857 3.784605 2.558797 3.023235 46 H 4.246721 7.427921 6.272321 2.645042 3.063049 47 H 4.425812 8.602356 6.839897 3.872953 2.511969 48 H 3.061886 7.887111 5.750237 3.741000 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312092 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303055 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959176 2.472164 0.000000 41 H 8.207376 8.803438 10.084960 7.322849 5.424618 42 H 11.096205 12.249380 13.921539 11.566287 9.484643 43 H 9.735224 11.177742 13.144249 11.542866 9.235224 44 H 6.030019 7.106981 9.060937 8.305954 6.113282 45 H 4.832914 5.529080 7.345064 6.678261 4.606686 46 H 5.806802 6.876029 8.452957 6.377249 4.041476 47 H 5.372136 6.964919 8.865002 7.546072 5.158735 48 H 6.702953 8.111822 9.923883 8.087085 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771736 0.000000 46 H 3.494471 6.390172 6.053966 4.766586 4.410884 47 H 4.896049 6.869609 5.980934 4.904256 4.824941 48 H 3.557451 5.127817 4.538181 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528716287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000021 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 4.58D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3147 762. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 0.000000810 0.000000309 2 9 0.000000285 0.000001146 0.000000720 3 9 -0.000000545 0.000000293 -0.000000146 4 8 -0.000000174 -0.000000063 -0.000000141 5 7 0.000000673 -0.000000065 0.000000219 6 7 0.000001001 -0.000000757 0.000000244 7 7 0.000000922 -0.000000628 0.000000384 8 7 -0.000000308 0.000000095 -0.000000086 9 7 -0.000000411 -0.000002091 -0.000001197 10 6 0.000001014 -0.000000775 0.000000130 11 6 0.000001182 -0.000000001 0.000000399 12 6 0.000000397 0.000000069 0.000000411 13 6 0.000000056 0.000000327 0.000000116 14 6 -0.000000218 0.000000733 0.000000245 15 6 -0.000000659 0.000000806 0.000000006 16 6 -0.000000032 0.000000506 0.000000062 17 6 0.000000003 0.000000317 0.000000183 18 6 -0.000000134 -0.000000038 0.000000006 19 6 -0.000000276 -0.000001812 -0.000000932 20 6 -0.000000182 -0.000000481 -0.000000215 21 6 0.000000007 -0.000000597 -0.000000355 22 6 -0.000000072 -0.000001017 -0.000000524 23 6 -0.000000382 -0.000001263 -0.000000793 24 6 -0.000000470 -0.000001175 -0.000000856 25 6 -0.000000420 -0.000000769 -0.000000532 26 6 -0.000000055 0.000000542 0.000000251 27 6 -0.000000251 0.000000331 -0.000000027 28 6 -0.000000274 0.000000449 0.000000105 29 6 -0.000000183 0.000000903 0.000000314 30 6 0.000000071 0.000001110 0.000000469 31 6 0.000000150 0.000000901 0.000000531 32 1 0.000001069 -0.000001210 0.000000024 33 1 0.000000975 0.000000134 0.000000641 34 1 -0.000000184 -0.000000155 -0.000000149 35 1 -0.000000060 0.000000974 0.000000426 36 1 0.000000089 0.000000350 0.000000203 37 1 0.000000185 -0.000000379 -0.000000100 38 1 0.000000094 -0.000001143 -0.000000489 39 1 -0.000000644 -0.000001405 -0.000000972 40 1 -0.000000561 -0.000000635 -0.000000605 41 1 -0.000000370 0.000000009 -0.000000221 42 1 -0.000000210 0.000001011 0.000000358 43 1 0.000000173 0.000001407 0.000000754 44 1 0.000000685 0.000000508 0.000000545 45 1 0.000000576 0.000000061 0.000000397 46 1 -0.000000889 0.000000549 -0.000000226 47 1 -0.000000871 0.000001091 0.000000045 48 1 -0.000000759 0.000001027 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000044 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -2.73D-12 DEPred=-1.65D-11 R= 1.65D-01 Trust test= 1.65D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.20278229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 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-0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.830216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653627 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039805 11.829202 5.581819 11 6 0 1.457598 12.233515 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277722 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265780 5.345116 9.011978 25 6 0 1.325317 5.920490 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436038 2.100112 32 1 0 3.998002 11.886373 6.081036 33 1 0 0.798199 12.634442 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070146 8.961172 37 1 0 -1.020721 6.775711 10.485748 38 1 0 0.630769 5.739085 11.979697 39 1 0 3.190650 4.948035 8.607393 40 1 0 1.513751 5.969316 7.105195 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251066 10.115326 6.147009 46 1 0 -0.490823 6.496988 3.635827 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678410 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957531 7.966082 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316251 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107016 4.323310 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746760 11.359932 6.573338 7.305078 38 H 6.769947 10.822332 12.672199 7.978543 8.813835 39 H 7.122432 9.754842 9.733843 5.794104 7.481659 40 H 4.926475 7.376936 7.951184 3.621252 5.634080 41 H 6.560886 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196309 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477503 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558002 8.809334 3.732672 4.832399 7.739390 22 C 7.283202 9.534988 4.877864 3.510335 8.358315 23 C 7.209310 9.425741 5.089825 2.592202 8.194229 24 C 6.387423 8.565378 4.252133 3.510752 7.376211 25 C 5.554385 7.757642 2.871245 4.833405 6.675342 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395692 4.503187 5.181388 11.507773 4.786470 28 C 5.481039 5.080230 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914088 6.303702 30 C 5.914328 5.426689 6.690327 13.789431 6.206286 31 C 4.907492 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209986 37 H 6.924965 9.126967 4.073590 5.635911 8.128602 38 H 8.113084 10.343741 5.835922 3.493380 9.155645 39 H 6.647531 8.716818 4.891954 3.494457 7.518465 40 H 5.144612 7.245260 2.525594 5.647240 6.244020 41 H 4.187489 4.578698 4.923092 10.697840 4.595472 42 H 7.121460 6.255962 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986856 2.989971 9.638037 6.684664 47 H 6.643143 7.932922 3.470417 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971877 8.927517 8.919752 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388048 6.411982 6.528074 6.146231 6.768953 22 C 9.270433 7.492053 7.594608 7.344519 7.885112 23 C 9.277144 7.683347 7.628590 7.543234 7.934186 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416449 5.641253 5.342358 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926047 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105397 8.352785 8.556145 8.275192 8.863440 39 H 8.648267 7.296830 6.938609 7.074619 7.214778 40 H 6.871314 5.155307 4.626806 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959120 7.076885 8.932423 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379327 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582103 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707767 10.517476 9.376831 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953400 8.405622 8.137991 7.374215 6.863393 33 H 9.106147 10.073642 10.139032 9.241096 8.182291 34 H 5.102327 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414958 43 H 11.065214 12.224271 12.324732 11.274524 10.011885 44 H 7.094914 8.253657 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440460 7.428090 7.307351 6.150502 4.919907 47 H 6.779513 7.936380 8.091958 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204489 33 H 3.176298 3.711917 4.125837 4.112278 3.624219 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766437 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527654 38 H 10.055268 10.628573 12.014137 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577457 40 H 5.892821 6.116293 7.454051 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993952 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764087 8.543514 5.214778 5.207965 37 H 9.150613 8.408801 9.278407 5.630681 6.818239 38 H 11.044608 9.160874 10.911476 7.021573 8.942623 39 H 9.440485 7.427976 9.520402 5.018693 8.083992 40 H 7.126380 6.498613 7.599710 2.751419 5.630538 41 H 3.369672 5.279330 4.275071 3.172779 4.523959 42 H 3.390752 7.975453 4.879344 6.933502 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750251 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803413 10.084942 7.322884 5.424659 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542894 9.235253 44 H 6.029997 7.106922 9.060898 8.305998 6.113332 45 H 4.832899 5.529019 7.345024 6.678308 4.606745 46 H 5.806809 6.876037 8.452961 6.377222 4.041444 47 H 5.372149 6.964943 8.865017 7.546039 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524764596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000023 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3114 1532. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2948 2785. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 0.000000769 0.000000449 2 9 0.000000344 0.000001137 0.000000689 3 9 -0.000000505 0.000000264 -0.000000154 4 8 -0.000000128 -0.000000078 -0.000000112 5 7 0.000000736 -0.000000340 0.000000417 6 7 0.000000688 -0.000000526 0.000000141 7 7 0.000001310 -0.000000629 0.000000440 8 7 -0.000000075 0.000000080 -0.000000123 9 7 -0.000000395 -0.000002105 -0.000001186 10 6 0.000001039 -0.000000741 0.000000045 11 6 0.000000872 -0.000000160 0.000000467 12 6 0.000000604 0.000000275 0.000000334 13 6 -0.000000033 0.000000288 0.000000212 14 6 -0.000000191 0.000000653 0.000000188 15 6 -0.000000752 0.000000883 0.000000018 16 6 -0.000000264 0.000000486 0.000000200 17 6 -0.000000077 0.000000368 0.000000111 18 6 -0.000000164 0.000000000 -0.000000085 19 6 -0.000000408 -0.000001700 -0.000001044 20 6 -0.000000160 -0.000000458 -0.000000382 21 6 -0.000000036 -0.000000632 -0.000000236 22 6 -0.000000071 -0.000001054 -0.000000502 23 6 -0.000000215 -0.000001362 -0.000000747 24 6 -0.000000445 -0.000001163 -0.000000729 25 6 -0.000000404 -0.000000712 -0.000000600 26 6 -0.000000036 0.000000519 0.000000201 27 6 -0.000000237 0.000000287 0.000000013 28 6 -0.000000355 0.000000539 0.000000006 29 6 -0.000000138 0.000000861 0.000000338 30 6 0.000000052 0.000001088 0.000000588 31 6 0.000000056 0.000000950 0.000000427 32 1 0.000001093 -0.000001229 0.000000040 33 1 0.000000943 0.000000210 0.000000565 34 1 -0.000000187 -0.000000145 -0.000000176 35 1 -0.000000030 0.000000995 0.000000436 36 1 0.000000025 0.000000366 0.000000168 37 1 0.000000175 -0.000000436 -0.000000091 38 1 0.000000055 -0.000001159 -0.000000499 39 1 -0.000000642 -0.000001365 -0.000000993 40 1 -0.000000526 -0.000000626 -0.000000569 41 1 -0.000000386 -0.000000003 -0.000000183 42 1 -0.000000213 0.000001016 0.000000357 43 1 0.000000184 0.000001408 0.000000744 44 1 0.000000688 0.000000481 0.000000640 45 1 0.000000584 0.000000064 0.000000310 46 1 -0.000000844 0.000000543 -0.000000206 47 1 -0.000000846 0.000001082 0.000000028 48 1 -0.000000756 0.000001006 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000033 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -1.00D-11 DEPred=-1.83D-11 R= 5.47D-01 Trust test= 5.47D-01 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.02025166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 -0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11672 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55339 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58366 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00001 -0.00001 1.55609 D18 -0.59003 -0.00000 0.00000 -0.00001 -0.00001 -0.59004 D19 -2.62841 -0.00000 0.00000 -0.00001 -0.00001 -2.62842 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D28 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00001 -0.00001 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00000 -0.00000 -1.10994 D35 1.00423 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00000 -0.00000 -1.13758 D37 0.97682 -0.00000 0.00000 -0.00000 -0.00000 0.97682 D38 3.09100 0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07122 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D47 -1.08139 -0.00000 0.00000 -0.00000 -0.00000 -1.08139 D48 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 0.00000 0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00000 0.00000 -2.10950 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00853 -0.00000 0.00000 -0.00000 -0.00000 1.00853 D55 3.10335 -0.00000 0.00000 -0.00000 -0.00000 3.10335 D56 -1.09003 -0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13114 0.00000 0.00000 -0.00000 -0.00000 -1.13114 D58 0.96368 -0.00000 0.00000 -0.00000 -0.00000 0.96368 D59 3.05349 0.00000 0.00000 -0.00000 -0.00000 3.05349 D60 3.08752 -0.00000 0.00000 -0.00000 -0.00000 3.08752 D61 -1.10084 -0.00000 0.00000 -0.00000 -0.00000 -1.10084 D62 0.98896 0.00000 0.00000 -0.00000 -0.00000 0.98896 D63 2.36278 0.00000 0.00000 0.00001 0.00001 2.36279 D64 -0.80735 0.00000 0.00000 0.00001 0.00001 -0.80735 D65 -1.76915 0.00000 0.00000 0.00001 0.00001 -1.76914 D66 1.34391 0.00000 0.00000 0.00001 0.00001 1.34391 D67 0.30246 0.00000 0.00000 0.00001 0.00001 0.30247 D68 -2.86767 0.00000 0.00000 0.00001 0.00001 -2.86766 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D71 3.10396 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D73 2.86932 0.00000 0.00000 0.00003 0.00003 2.86934 D74 -0.27332 0.00000 0.00000 0.00003 0.00003 -0.27329 D75 -0.28798 0.00000 0.00000 0.00003 0.00003 -0.28796 D76 2.85257 0.00000 0.00000 0.00003 0.00003 2.85259 D77 3.13068 0.00000 0.00000 0.00000 0.00000 3.13068 D78 -0.02943 0.00000 0.00000 0.00000 0.00000 -0.02942 D79 -0.00988 -0.00000 0.00000 0.00000 0.00000 -0.00988 D80 3.11320 0.00000 0.00000 0.00000 0.00000 3.11320 D81 -3.13382 -0.00000 0.00000 -0.00000 -0.00000 -3.13382 D82 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D83 0.00675 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D84 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.461873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979810 6.699716 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392321 9.343746 -0.040618 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110682 11.215300 5.090259 6 7 0 2.126699 10.941879 5.936930 7 7 0 2.679309 12.653600 4.564462 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766432 4.199195 11.971755 10 6 0 3.039814 11.829183 5.581829 11 6 0 1.457622 12.233496 4.281783 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352618 8.344860 4.380030 15 6 0 -1.370231 7.119805 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183674 7.277716 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110667 6.362363 10.063644 22 6 0 0.819960 5.786405 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265799 5.345160 9.011983 25 6 0 1.325334 5.920529 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303898 9.708457 0.660224 29 6 0 0.340393 10.492296 0.044440 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998009 11.886349 6.081053 33 1 0 0.798232 12.634422 3.524723 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980025 4.144365 36 1 0 -2.733867 7.070136 8.961169 37 1 0 -1.020752 6.775649 10.485741 38 1 0 0.630743 5.739032 11.979689 39 1 0 3.190683 4.948108 8.607401 40 1 0 1.513780 5.969379 7.105203 41 1 0 1.961271 8.671027 2.422526 42 1 0 0.463673 10.805039 -0.986293 43 1 0 -1.564408 11.471549 0.356839 44 1 0 -0.941922 11.087661 4.836914 45 1 0 -0.251068 10.115330 6.147007 46 1 0 -0.490835 6.496992 3.635824 47 1 0 -2.265880 6.520287 3.637772 48 1 0 -1.371857 7.427842 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447385 3.883070 5.609921 2.853082 0.000000 6 N 5.940218 5.185097 6.193194 3.086295 1.350518 7 N 7.633314 5.323912 5.678403 4.517539 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010129 10.180064 10 C 7.220190 5.842972 6.181306 4.074874 2.083277 11 C 6.595775 4.016533 5.282752 3.829007 1.345632 12 C 4.088688 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715505 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928280 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180421 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734757 10.828190 6.070656 7.055298 22 C 6.073735 9.959971 11.623378 6.957538 7.966092 23 C 6.764584 10.225696 11.202767 6.762264 8.013313 24 C 6.297178 9.316241 9.897185 5.605871 7.153513 25 C 4.981852 7.996980 8.961041 4.468038 6.129959 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008386 6.917924 6.820404 4.797002 3.125481 33 H 6.775815 3.409994 5.106988 4.323292 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605625 6.040246 6.851779 37 H 4.423350 8.746782 11.359948 6.573357 7.305117 38 H 6.769945 10.822347 12.672209 7.978556 8.813858 39 H 7.122434 9.754824 9.733820 5.794081 7.481603 40 H 4.926479 7.376917 7.951160 3.621220 5.634019 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316543 6.160255 3.362021 2.072115 45 H 3.497724 3.846417 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463405 4.388635 6.572771 3.946067 5.962720 48 H 4.611386 3.467147 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447359 0.000000 9 N 9.196283 11.292776 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978770 0.000000 11 C 2.203508 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743767 6.946217 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894050 5.992583 17 C 6.040681 8.045471 2.306748 7.760500 7.356300 18 C 5.254925 7.380236 1.378678 6.862404 6.562652 19 C 8.263148 10.416504 6.486574 1.163234 9.130075 20 C 5.645783 7.885269 2.462908 5.393073 6.872464 21 C 6.558013 8.809348 3.732675 4.832399 7.739400 22 C 7.283207 9.534993 4.877866 3.510335 8.358317 23 C 7.209288 9.425713 5.089825 2.592202 8.194200 24 C 6.387375 8.565321 4.252131 3.510752 7.376151 25 C 5.554338 7.757589 2.871243 4.833405 6.675286 26 C 4.022043 4.382243 4.426712 11.344535 4.658224 27 C 4.395705 4.503181 5.181386 11.507768 4.786477 28 C 5.481054 5.080227 6.530860 12.820560 5.633212 29 C 6.173690 5.529228 7.207712 13.914083 6.303714 30 C 5.914340 5.426696 6.690327 13.789428 6.206298 31 C 4.907502 4.872138 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687432 1.081956 33 H 3.232378 2.149390 6.170389 12.301041 3.147187 34 H 3.264261 5.060659 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209985 37 H 6.924999 9.127009 4.073596 5.635910 8.128638 38 H 8.113103 10.343764 5.835925 3.493380 9.155663 39 H 6.647463 8.716734 4.891951 3.494457 7.518380 40 H 5.144540 7.245180 2.525589 5.647239 6.243937 41 H 4.187502 4.578686 4.923090 10.697834 4.595476 42 H 7.121475 6.255966 8.280706 14.914972 7.129208 43 H 6.711352 6.091837 7.452587 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223266 3.753215 46 H 5.648326 6.986845 2.989975 9.638046 6.684660 47 H 6.643143 7.932917 3.470420 10.546635 7.753330 48 H 6.086302 6.954974 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672449 18 C 6.681891 4.387863 4.269908 3.670713 4.346586 19 C 10.396053 8.971871 8.927514 8.919752 9.263272 20 C 7.401561 5.369089 5.282514 4.933461 5.478187 21 C 8.388065 6.412001 6.528085 6.146234 6.768952 22 C 9.270442 7.492067 7.594616 7.344522 7.885112 23 C 9.277125 7.683343 7.628588 7.543235 7.934192 24 C 8.395065 6.839672 6.597505 6.598949 6.872915 25 C 7.416406 5.641231 5.342344 5.236996 5.562472 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655050 29 C 4.715407 5.090299 4.354601 5.125926 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417100 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131760 5.747490 5.876879 4.951727 5.671578 37 H 8.626675 6.565153 6.820546 6.312865 7.046645 38 H 10.105421 8.352808 8.556158 8.275196 8.863437 39 H 8.648199 7.296795 6.938588 7.074615 7.214792 40 H 6.871246 5.155266 4.626780 4.613644 4.791275 41 H 4.049900 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883201 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534457 6.863063 6.616155 11.491182 7.769879 32 H 6.779096 7.959114 7.076872 8.932381 7.177174 33 H 5.731349 7.622704 7.225768 11.308410 8.093552 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741356 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672033 13.626734 9.876211 44 H 3.379334 5.139159 5.008481 9.884912 6.130426 45 H 2.556996 3.927573 3.540476 8.132488 4.485903 46 H 2.766967 4.795891 4.187358 8.573602 5.083723 47 H 2.690368 4.482029 4.395354 9.436033 5.582105 48 H 3.436368 5.706802 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030515 7.921752 6.711694 27 C 8.697515 9.604565 9.358080 8.135705 7.051838 28 C 10.080756 10.987750 10.716411 9.471827 8.412624 29 C 10.846393 11.853068 11.707764 10.517463 9.376818 30 C 10.332232 11.439088 11.456815 10.361068 9.131151 31 C 8.978954 10.109838 10.189424 9.146389 7.884610 32 H 7.953406 8.405620 8.137954 7.374147 6.863331 33 H 9.106168 10.073654 10.139017 9.241056 8.182254 34 H 5.102336 5.998092 5.845656 4.729260 3.534882 35 H 6.804446 8.074367 8.403125 7.546237 6.171274 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661635 7.387495 6.404960 42 H 11.923436 12.918997 12.744598 11.533580 10.414945 43 H 11.065225 12.224279 12.324731 11.274514 10.011875 44 H 7.094936 8.253674 8.566948 7.790828 6.554464 45 H 5.426280 6.526779 6.825525 6.107146 4.917426 46 H 6.440459 7.428091 7.307359 6.150515 4.919920 47 H 6.779506 7.936376 8.091964 7.127355 5.814955 48 H 7.831840 8.934887 8.934873 7.822102 6.539891 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614260 6.433260 7.194597 7.204504 33 H 3.176284 3.711893 4.125812 4.112261 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340585 9.143447 10.514093 11.166331 10.527674 38 H 10.055281 10.628585 12.014149 12.850214 12.390124 39 H 8.143775 8.172666 9.454021 10.591812 10.577437 40 H 5.892796 6.116267 7.454027 8.466876 8.313131 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653334 4.731678 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044007 4.993936 0.000000 35 H 2.835623 7.123658 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543532 5.214779 5.207965 37 H 9.150633 8.408834 9.278453 5.630698 6.818246 38 H 11.044621 9.160889 10.911503 7.021584 8.942627 39 H 9.440465 7.427879 9.520339 5.018672 8.083986 40 H 7.126359 6.498523 7.599648 2.751387 5.630532 41 H 3.369672 5.279339 4.275044 3.172778 4.523959 42 H 3.390752 7.975471 4.879328 6.933501 6.066879 43 H 2.136528 7.992445 4.119446 6.556798 4.579393 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023236 46 H 4.246722 7.427922 6.272327 2.645041 3.063049 47 H 4.425812 8.602357 6.839898 3.872952 2.511968 48 H 3.061887 7.887109 5.750240 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312100 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803429 10.084953 7.322859 5.424631 42 H 11.096205 12.249370 13.921531 11.566296 9.484653 43 H 9.735223 11.177732 13.144242 11.542875 9.235234 44 H 6.030012 7.106962 9.060924 8.305968 6.113299 45 H 4.832908 5.529059 7.345050 6.678276 4.606706 46 H 5.806805 6.876032 8.452959 6.377241 4.041466 47 H 5.372141 6.964928 8.865008 7.546061 5.158722 48 H 6.702956 8.111824 9.923884 8.087080 5.702593 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390174 6.053967 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904255 4.824942 48 H 3.557452 5.127819 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528082863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000014 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1332 709. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000021 0.000000815 0.000000317 2 9 0.000000310 0.000001138 0.000000707 3 9 -0.000000530 0.000000284 -0.000000153 4 8 -0.000000195 -0.000000058 -0.000000120 5 7 0.000000791 0.000000003 0.000000230 6 7 0.000000911 -0.000000741 0.000000213 7 7 0.000000913 -0.000000548 0.000000274 8 7 -0.000000258 0.000000063 -0.000000013 9 7 -0.000000381 -0.000002115 -0.000001168 10 6 0.000000999 -0.000000889 0.000000223 11 6 0.000001038 -0.000000092 0.000000398 12 6 0.000000466 0.000000115 0.000000395 13 6 0.000000071 0.000000338 0.000000135 14 6 -0.000000206 0.000000697 0.000000220 15 6 -0.000000680 0.000000818 -0.000000001 16 6 -0.000000114 0.000000522 0.000000107 17 6 0.000000054 0.000000325 0.000000144 18 6 -0.000000107 -0.000000043 -0.000000027 19 6 -0.000000349 -0.000001756 -0.000001001 20 6 -0.000000200 -0.000000455 -0.000000285 21 6 0.000000019 -0.000000608 -0.000000328 22 6 -0.000000053 -0.000001025 -0.000000525 23 6 -0.000000345 -0.000001285 -0.000000777 24 6 -0.000000482 -0.000001169 -0.000000821 25 6 -0.000000410 -0.000000770 -0.000000530 26 6 -0.000000042 0.000000532 0.000000227 27 6 -0.000000265 0.000000325 -0.000000002 28 6 -0.000000289 0.000000463 0.000000092 29 6 -0.000000175 0.000000895 0.000000309 30 6 0.000000055 0.000001109 0.000000505 31 6 0.000000135 0.000000906 0.000000521 32 1 0.000001123 -0.000001204 0.000000051 33 1 0.000001008 0.000000140 0.000000664 34 1 -0.000000185 -0.000000146 -0.000000167 35 1 -0.000000054 0.000000981 0.000000427 36 1 0.000000061 0.000000347 0.000000212 37 1 0.000000171 -0.000000390 -0.000000099 38 1 0.000000080 -0.000001147 -0.000000501 39 1 -0.000000650 -0.000001391 -0.000000979 40 1 -0.000000554 -0.000000632 -0.000000592 41 1 -0.000000382 0.000000012 -0.000000216 42 1 -0.000000211 0.000001015 0.000000352 43 1 0.000000174 0.000001409 0.000000748 44 1 0.000000691 0.000000492 0.000000573 45 1 0.000000574 0.000000067 0.000000371 46 1 -0.000000882 0.000000551 -0.000000222 47 1 -0.000000868 0.000001085 0.000000040 48 1 -0.000000759 0.000001019 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000031 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= 0.00D+00 DEPred=-8.46D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.84013948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 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-0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.854841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679284 12.653627 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039805 11.829202 5.581818 11 6 0 1.457599 12.233514 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819973 5.786431 10.912739 23 6 0 2.016239 5.273100 10.389650 24 6 0 2.265780 5.345117 9.011979 25 6 0 1.325318 5.920491 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081036 33 1 0 0.798199 12.634441 3.524738 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020723 6.775708 10.485747 38 1 0 0.630768 5.739082 11.979696 39 1 0 3.190650 4.948037 8.607393 40 1 0 1.513752 5.969318 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147008 46 1 0 -0.490823 6.496988 3.635827 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853086 0.000000 6 N 5.940216 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016523 5.282764 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153550 25 C 4.981850 7.996990 8.961054 4.468053 6.129996 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107015 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746761 11.359933 6.573339 7.305080 38 H 6.769947 10.822333 12.672199 7.978544 8.813836 39 H 7.122432 9.754841 9.733842 5.794104 7.481658 40 H 4.926476 7.376936 7.951184 3.621251 5.634079 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316543 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196309 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087324 12 C 2.435166 3.603377 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209310 9.425741 5.089825 2.592202 8.194230 24 C 6.387422 8.565377 4.252132 3.510752 7.376210 25 C 5.554384 7.757641 2.871245 4.833405 6.675341 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395692 4.503187 5.181388 11.507773 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914087 6.303701 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209985 37 H 6.924967 9.126969 4.073590 5.635911 8.128604 38 H 8.113086 10.343743 5.835922 3.493380 9.155646 39 H 6.647530 8.716817 4.891954 3.494457 7.518464 40 H 5.144610 7.245258 2.525594 5.647240 6.244018 41 H 4.187489 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129194 43 H 6.711341 6.091825 7.452587 14.704127 6.973313 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684664 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971877 8.927517 8.919751 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277144 7.683348 7.628590 7.543234 7.934186 24 C 8.395109 6.839692 6.597517 6.598951 6.872904 25 C 7.416448 5.641253 5.342357 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626634 6.565119 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648266 7.296829 6.938609 7.074618 7.214778 40 H 6.871313 5.155305 4.626806 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779102 7.959119 7.076886 8.932423 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030518 7.921764 6.711707 27 C 8.697507 9.604559 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846384 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439081 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884621 32 H 7.953401 8.405624 8.137992 7.374214 6.863392 33 H 9.106149 10.073643 10.139032 9.241096 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246783 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790844 6.554480 45 H 5.426259 6.526764 6.825527 6.107164 4.917447 46 H 6.440460 7.428090 7.307351 6.150501 4.919907 47 H 6.779513 7.936379 8.091957 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204489 33 H 3.176297 3.711916 4.125836 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143430 10.514076 11.166313 10.527655 38 H 10.055268 10.628574 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454042 10.591832 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543515 5.214778 5.207965 37 H 9.150613 8.408803 9.278409 5.630682 6.818240 38 H 11.044608 9.160875 10.911477 7.021574 8.942624 39 H 9.440484 7.427974 9.520400 5.018692 8.083991 40 H 7.126380 6.498611 7.599708 2.751418 5.630537 41 H 3.369672 5.279330 4.275070 3.172779 4.523959 42 H 3.390752 7.975453 4.879344 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803414 10.084942 7.322883 5.424658 42 H 11.096203 12.249353 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144229 11.542893 9.235252 44 H 6.029997 7.106923 9.060899 8.305997 6.113331 45 H 4.832899 5.529021 7.345025 6.678307 4.606744 46 H 5.806809 6.876037 8.452960 6.377222 4.041444 47 H 5.372149 6.964943 8.865016 7.546039 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524943342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2223 1098. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1332 709. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000068 0.000000772 0.000000426 2 9 0.000000334 0.000001142 0.000000689 3 9 -0.000000510 0.000000268 -0.000000155 4 8 -0.000000138 -0.000000074 -0.000000118 5 7 0.000000704 -0.000000325 0.000000406 6 7 0.000000713 -0.000000522 0.000000109 7 7 0.000001305 -0.000000589 0.000000417 8 7 -0.000000121 0.000000088 -0.000000127 9 7 -0.000000402 -0.000002099 -0.000001192 10 6 0.000001034 -0.000000769 0.000000083 11 6 0.000000913 -0.000000186 0.000000495 12 6 0.000000590 0.000000248 0.000000348 13 6 -0.000000019 0.000000315 0.000000192 14 6 -0.000000202 0.000000666 0.000000197 15 6 -0.000000734 0.000000872 0.000000019 16 6 -0.000000232 0.000000481 0.000000172 17 6 -0.000000070 0.000000355 0.000000139 18 6 -0.000000157 -0.000000002 -0.000000079 19 6 -0.000000378 -0.000001723 -0.000001019 20 6 -0.000000165 -0.000000463 -0.000000355 21 6 -0.000000032 -0.000000626 -0.000000255 22 6 -0.000000077 -0.000001046 -0.000000505 23 6 -0.000000234 -0.000001351 -0.000000747 24 6 -0.000000451 -0.000001163 -0.000000755 25 6 -0.000000412 -0.000000716 -0.000000591 26 6 -0.000000033 0.000000516 0.000000207 27 6 -0.000000250 0.000000296 0.000000014 28 6 -0.000000341 0.000000522 0.000000022 29 6 -0.000000142 0.000000867 0.000000332 30 6 0.000000048 0.000001093 0.000000575 31 6 0.000000075 0.000000939 0.000000447 32 1 0.000001083 -0.000001219 0.000000027 33 1 0.000000943 0.000000207 0.000000564 34 1 -0.000000178 -0.000000153 -0.000000168 35 1 -0.000000034 0.000000989 0.000000436 36 1 0.000000035 0.000000365 0.000000172 37 1 0.000000177 -0.000000430 -0.000000094 38 1 0.000000059 -0.000001159 -0.000000494 39 1 -0.000000637 -0.000001368 -0.000000991 40 1 -0.000000530 -0.000000623 -0.000000574 41 1 -0.000000381 -0.000000002 -0.000000189 42 1 -0.000000212 0.000001015 0.000000357 43 1 0.000000182 0.000001409 0.000000744 44 1 0.000000689 0.000000484 0.000000627 45 1 0.000000580 0.000000063 0.000000319 46 1 -0.000000853 0.000000544 -0.000000210 47 1 -0.000000852 0.000001082 0.000000031 48 1 -0.000000757 0.000001009 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000027 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= 2.41D-11 DEPred=-7.85D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.27200593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.256490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979811 6.699716 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110681 11.215301 5.090259 6 7 0 2.126699 10.941880 5.936928 7 7 0 2.679304 12.653604 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766430 4.199192 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457618 12.233499 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119804 3.456186 16 6 0 -1.475517 7.895924 5.810564 17 6 0 -2.183674 7.277717 8.054573 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819963 5.786411 10.912735 23 6 0 2.016243 5.273110 10.389650 24 6 0 2.265796 5.345152 9.011982 25 6 0 1.325331 5.920522 8.171773 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886353 6.081051 33 1 0 0.798227 12.634425 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733866 7.070139 8.961169 37 1 0 -1.020747 6.775660 10.485742 38 1 0 0.630749 5.739042 11.979690 39 1 0 3.190677 4.948095 8.607399 40 1 0 1.513774 5.969367 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356839 44 1 0 -0.941923 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427841 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447383 3.883069 5.609920 2.853083 0.000000 6 N 5.940217 5.185096 6.193192 3.086294 1.350519 7 N 7.633312 5.323910 5.678404 4.517542 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139699 9.010129 10.180067 10 C 7.220189 5.842970 6.181304 4.074875 2.083277 11 C 6.595773 4.016531 5.282754 3.829009 1.345632 12 C 4.088686 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928279 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055295 22 C 6.073735 9.959969 11.623376 6.957536 7.966090 23 C 6.764583 10.225696 11.202767 6.762264 8.013314 24 C 6.297177 9.316242 9.897188 5.605873 7.153520 25 C 4.981851 7.996982 8.961043 4.468041 6.129966 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008385 6.917923 6.820401 4.797002 3.125481 33 H 6.775812 3.409993 5.106992 4.323294 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851777 37 H 4.423350 8.746778 11.359945 6.573354 7.305109 38 H 6.769946 10.822344 12.672207 7.978553 8.813853 39 H 7.122434 9.754827 9.733823 5.794085 7.481613 40 H 4.926479 7.376921 7.951164 3.621225 5.634030 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150134 2.316543 6.160255 3.362021 2.072115 45 H 3.497722 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631256 5.190633 47 H 3.463407 4.388635 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447361 0.000000 9 N 9.196287 11.292781 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978775 0.000000 11 C 2.203508 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040681 8.045470 2.306748 7.760500 7.356300 18 C 5.254926 7.380237 1.378678 6.862403 6.562653 19 C 8.263151 10.416509 6.486573 1.163234 9.130079 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209291 9.425717 5.089825 2.592202 8.194204 24 C 6.387383 8.565330 4.252131 3.510752 7.376161 25 C 5.554346 7.757598 2.871243 4.833405 6.675296 26 C 4.022041 4.382243 4.426712 11.344535 4.658223 27 C 4.395703 4.503182 5.181387 11.507768 4.786476 28 C 5.481052 5.080227 6.530860 12.820561 5.633210 29 C 6.173688 5.529228 7.207712 13.914083 6.303712 30 C 5.914338 5.426695 6.690327 13.789428 6.206296 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687438 1.081956 33 H 3.232378 2.149390 6.170390 12.301044 3.147187 34 H 3.264262 5.060662 1.905896 8.162667 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933562 3.350827 7.717501 8.209985 37 H 6.924991 9.127001 4.073595 5.635910 8.128630 38 H 8.113098 10.343758 5.835925 3.493380 9.155659 39 H 6.647475 8.716749 4.891951 3.494457 7.518395 40 H 5.144553 7.245194 2.525590 5.647239 6.243952 41 H 4.187500 4.578687 4.923090 10.697835 4.595476 42 H 7.121472 6.255965 8.280706 14.914973 7.129205 43 H 6.711350 6.091835 7.452587 14.704124 6.973325 44 H 3.263085 3.954706 4.085544 10.978411 4.118128 45 H 2.526083 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932918 3.470419 10.546634 7.753330 48 H 6.086301 6.954974 4.179108 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214757 4.789599 4.817589 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971872 8.927514 8.919752 9.263271 20 C 7.401562 5.369088 5.282514 4.933461 5.478187 21 C 8.388061 6.411997 6.528082 6.146234 6.768952 22 C 9.270440 7.492064 7.594614 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934191 24 C 8.395072 6.839675 6.597507 6.598950 6.872913 25 C 7.416413 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753816 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602582 4.874223 5.926039 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671579 37 H 8.626667 6.565146 6.820542 6.312863 7.046646 38 H 10.105416 8.352804 8.556155 8.275195 8.863438 39 H 8.648211 7.296801 6.938592 7.074615 7.214789 40 H 6.871258 5.155274 4.626785 4.613645 4.791272 41 H 4.049903 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099716 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959114 7.076873 8.932387 7.177177 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171970 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876211 44 H 3.379332 5.139157 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132488 4.485903 46 H 2.766967 4.795892 4.187358 8.573600 5.083722 47 H 2.690368 4.482031 4.395354 9.436032 5.582104 48 H 3.436368 5.706802 5.403095 10.241344 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697513 9.604563 9.358080 8.135707 7.051840 28 C 10.080754 10.987749 10.716411 9.471829 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361070 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953403 8.405619 8.137960 7.374159 6.863341 33 H 9.106164 10.073651 10.139019 9.241063 8.182260 34 H 5.102334 5.998091 5.845656 4.729262 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923435 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224277 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790830 6.554467 45 H 5.426275 6.526776 6.825525 6.107149 4.917430 46 H 6.440459 7.428091 7.307357 6.150513 4.919918 47 H 6.779508 7.936377 8.091963 7.127352 5.814952 48 H 7.831840 8.934887 8.934872 7.822101 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614258 6.433258 7.194595 7.204502 33 H 3.176286 3.711896 4.125816 4.112263 3.624213 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312180 9.600519 10.033459 9.220988 37 H 8.340581 9.143443 10.514089 11.166327 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172670 9.454024 10.591816 10.577440 40 H 5.892801 6.116271 7.454031 8.466880 8.313135 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731679 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402029 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044009 4.993939 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764081 8.543529 5.214779 5.207965 37 H 9.150629 8.408827 9.278445 5.630694 6.818245 38 H 11.044618 9.160884 10.911498 7.021582 8.942627 39 H 9.440469 7.427896 9.520350 5.018676 8.083987 40 H 7.126363 6.498539 7.599659 2.751393 5.630533 41 H 3.369672 5.279338 4.275048 3.172778 4.523959 42 H 3.390752 7.975468 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427923 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061887 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764322 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803426 10.084950 7.322863 5.424636 42 H 11.096205 12.249367 13.921529 11.566299 9.484657 43 H 9.735222 11.177728 13.144239 11.542878 9.235237 44 H 6.030009 7.106954 9.060918 8.305974 6.113305 45 H 4.832906 5.529051 7.345044 6.678282 4.606713 46 H 5.806806 6.876033 8.452960 6.377237 4.041462 47 H 5.372143 6.964931 8.865010 7.546057 5.158716 48 H 6.702957 8.111825 9.923884 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527791306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3127. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3157 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3127. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000001 0.000000807 0.000000343 2 9 0.000000310 0.000001137 0.000000707 3 9 -0.000000528 0.000000283 -0.000000153 4 8 -0.000000180 -0.000000064 -0.000000117 5 7 0.000000764 -0.000000091 0.000000291 6 7 0.000000877 -0.000000711 0.000000178 7 7 0.000001020 -0.000000583 0.000000366 8 7 -0.000000229 0.000000081 -0.000000082 9 7 -0.000000360 -0.000002126 -0.000001150 10 6 0.000001012 -0.000000822 0.000000156 11 6 0.000001006 -0.000000096 0.000000397 12 6 0.000000491 0.000000150 0.000000392 13 6 0.000000054 0.000000325 0.000000144 14 6 -0.000000213 0.000000691 0.000000227 15 6 -0.000000689 0.000000829 0.000000002 16 6 -0.000000112 0.000000516 0.000000125 17 6 -0.000000013 0.000000342 0.000000149 18 6 -0.000000140 -0.000000029 -0.000000041 19 6 -0.000000532 -0.000001644 -0.000001165 20 6 -0.000000180 -0.000000465 -0.000000282 21 6 0.000000005 -0.000000614 -0.000000261 22 6 0.000000071 -0.000001084 -0.000000562 23 6 -0.000000259 -0.000001339 -0.000000709 24 6 -0.000000488 -0.000001185 -0.000000670 25 6 -0.000000360 -0.000000785 -0.000000556 26 6 -0.000000047 0.000000535 0.000000221 27 6 -0.000000259 0.000000322 -0.000000006 28 6 -0.000000297 0.000000474 0.000000081 29 6 -0.000000173 0.000000891 0.000000316 30 6 0.000000058 0.000001104 0.000000512 31 6 0.000000131 0.000000911 0.000000508 32 1 0.000001103 -0.000001213 0.000000043 33 1 0.000000979 0.000000161 0.000000631 34 1 -0.000000190 -0.000000144 -0.000000170 35 1 -0.000000049 0.000000980 0.000000427 36 1 0.000000065 0.000000349 0.000000206 37 1 0.000000168 -0.000000380 -0.000000102 38 1 0.000000068 -0.000001131 -0.000000518 39 1 -0.000000673 -0.000001386 -0.000000992 40 1 -0.000000563 -0.000000634 -0.000000602 41 1 -0.000000379 0.000000009 -0.000000211 42 1 -0.000000211 0.000001014 0.000000354 43 1 0.000000175 0.000001408 0.000000748 44 1 0.000000691 0.000000488 0.000000577 45 1 0.000000576 0.000000067 0.000000365 46 1 -0.000000876 0.000000547 -0.000000221 47 1 -0.000000864 0.000001086 0.000000038 48 1 -0.000000759 0.000001016 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000034 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.50D-11 DEPred=-5.26D-12 R= 2.85D+00 Trust test= 2.85D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.54187242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 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0.00000 0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.109384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992312 10.817541 2.789941 3 9 0 2.392334 9.343760 -0.040611 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110672 11.215307 5.090259 6 7 0 2.126699 10.941886 5.936917 7 7 0 2.679277 12.653632 4.564467 8 7 0 -0.489480 7.380056 6.492416 9 7 0 3.766420 4.199170 11.971752 10 6 0 3.039801 11.829206 5.581819 11 6 0 1.457593 12.233518 4.281793 12 6 0 -0.109582 10.439130 5.114534 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352612 8.344852 4.380027 15 6 0 -1.370217 7.119796 3.456185 16 6 0 -1.475514 7.895920 5.810562 17 6 0 -2.183669 7.277725 8.054575 18 6 0 -0.864118 7.030265 7.772277 19 6 0 2.981142 4.681217 11.261764 20 6 0 0.123521 6.433290 8.681887 21 6 0 -0.110645 6.362406 10.063649 22 6 0 0.819980 5.786443 10.912740 23 6 0 2.016238 5.273099 10.389649 24 6 0 2.265773 5.345102 9.011976 25 6 0 1.325311 5.920477 8.171767 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284088 1.975300 28 6 0 1.303908 9.708465 0.660228 29 6 0 0.340400 10.492300 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436036 2.100111 32 1 0 3.997999 11.886376 6.081036 33 1 0 0.798191 12.634446 3.524744 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980014 4.144358 36 1 0 -2.733860 7.070151 8.961173 37 1 0 -1.020710 6.775734 10.485750 38 1 0 0.630780 5.739106 11.979699 39 1 0 3.190638 4.948010 8.607389 40 1 0 1.513740 5.969293 7.105191 41 1 0 1.961281 8.671036 2.422530 42 1 0 0.463681 10.805044 -0.986290 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941931 11.087651 4.836917 45 1 0 -0.251067 10.115324 6.147009 46 1 0 -0.490820 6.496986 3.635827 47 1 0 -2.265865 6.520276 3.637768 48 1 0 -1.371839 7.427832 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928092 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447372 3.883064 5.609918 2.853087 0.000000 6 N 5.940213 5.185091 6.193175 3.086291 1.350519 7 N 7.633299 5.323901 5.678410 4.517556 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349134 12.699270 13.139703 9.010132 10.180085 10 C 7.220182 5.842962 6.181293 4.074881 2.083277 11 C 6.595757 4.016523 5.282767 3.829024 1.345632 12 C 4.088673 3.015227 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715514 3.808438 5.597356 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269135 17 C 1.714592 6.346911 9.525773 4.976481 5.928271 18 C 2.543190 6.359242 8.774849 4.071425 5.348607 19 C 8.188743 11.582810 12.240494 7.975552 9.180439 20 C 3.982807 7.642867 9.471026 4.747996 6.061513 21 C 4.699172 8.734742 10.828179 6.070642 7.055273 22 C 6.073735 9.959959 11.623369 6.957527 7.966075 23 C 6.764582 10.225696 11.202770 6.762266 8.013328 24 C 6.297175 9.316254 9.897202 5.605889 7.153561 25 C 4.981849 7.996993 8.961058 4.468059 6.130007 26 C 5.268142 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932235 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681703 32 H 8.008382 6.917914 6.820383 4.797005 3.125481 33 H 6.775791 3.409984 5.107021 4.323313 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257887 10.605625 6.040244 6.851768 37 H 4.423352 8.746753 11.359925 6.573331 7.305061 38 H 6.769947 10.822327 12.672193 7.978537 8.813822 39 H 7.122431 9.754848 9.733849 5.794111 7.481676 40 H 4.926474 7.376943 7.951192 3.621263 5.634100 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374774 2.555546 4.510125 5.769686 5.443066 44 H 4.150115 2.316543 6.160257 3.362021 2.072114 45 H 3.497711 3.846419 6.772704 2.720713 2.044753 46 H 4.208351 4.651579 5.471097 2.631255 5.190635 47 H 3.463419 4.388636 6.572774 3.946066 5.962721 48 H 4.611394 3.467151 4.882060 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447373 0.000000 9 N 9.196312 11.292815 7.632420 0.000000 10 C 1.321811 1.358183 5.751517 9.978810 0.000000 11 C 2.203509 1.322465 5.677503 11.358561 2.087323 12 C 2.435166 3.603378 3.376509 10.048977 3.474087 13 C 3.297620 4.423128 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477502 10.051142 5.733961 15 C 5.743764 6.946224 3.172086 10.364843 6.793019 16 C 4.719090 6.438234 1.305107 8.894048 5.992589 17 C 6.040681 8.045463 2.306748 7.760498 7.356298 18 C 5.254933 7.380241 1.378678 6.862402 6.562661 19 C 8.263174 10.416540 6.486573 1.163234 9.130112 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.557993 8.809324 3.732671 4.832399 7.739380 22 C 7.283195 9.534979 4.877863 3.510335 8.358307 23 C 7.209312 9.425743 5.089824 2.592202 8.194232 24 C 6.387435 8.565392 4.252133 3.510752 7.376225 25 C 5.554398 7.757655 2.871246 4.833404 6.675356 26 C 4.022031 4.382245 4.426713 11.344538 4.658216 27 C 4.395689 4.503189 5.181388 11.507772 4.786468 28 C 5.481036 5.080230 6.530861 12.820564 5.633199 29 C 6.173673 5.529225 7.207713 13.914087 6.303699 30 C 5.914326 5.426688 6.690327 13.789431 6.206284 31 C 4.907491 4.872131 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372882 9.687482 1.081956 33 H 3.232378 2.149390 6.170397 12.301066 3.147187 34 H 3.264265 5.060678 1.905897 8.162669 4.412980 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910969 8.933551 3.350827 7.717497 8.209981 37 H 6.924947 9.126948 4.073588 5.635911 8.128583 38 H 8.113071 10.343726 5.835921 3.493379 9.155630 39 H 6.647551 8.716841 4.891955 3.494456 7.518489 40 H 5.144635 7.245284 2.525596 5.647240 6.244045 41 H 4.187486 4.578700 4.923092 10.697839 4.595471 42 H 7.121457 6.255962 8.280707 14.914976 7.129191 43 H 6.711339 6.091825 7.452587 14.704127 6.973312 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223271 3.753217 46 H 5.648323 6.986858 2.989969 9.638034 6.684664 47 H 6.643143 7.932923 3.470415 10.546624 7.753332 48 H 6.086295 6.954979 4.179104 11.326743 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798815 2.543742 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534456 0.000000 16 C 5.454814 2.969535 2.522536 1.504352 2.481239 17 C 7.214745 4.789588 4.817586 3.915574 4.672455 18 C 6.681891 4.387857 4.269906 3.670712 4.346585 19 C 10.396079 8.971877 8.927517 8.919751 9.263264 20 C 7.401569 5.369087 5.282514 4.933461 5.478184 21 C 8.388038 6.411975 6.528069 6.146229 6.768954 22 C 9.270425 7.492047 7.594604 7.344518 7.885112 23 C 9.277145 7.683347 7.628590 7.543234 7.934184 24 C 8.395122 6.839699 6.597521 6.598952 6.872901 25 C 7.416461 5.641260 5.342362 5.236999 5.562459 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753828 3.588186 2.534659 3.622759 3.664217 28 C 4.417607 4.729976 3.809727 4.770057 4.655053 29 C 4.715411 5.090298 4.354601 5.125926 5.093130 30 C 4.371145 4.400294 3.851730 4.424434 4.633800 31 C 3.675128 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643812 33 H 1.081054 2.858479 3.602592 4.874226 5.926049 34 H 4.417117 2.666546 1.923658 2.469574 3.064858 35 H 4.905211 2.735922 2.168879 1.093349 2.154189 36 H 8.131742 5.747476 5.876874 4.951728 5.671585 37 H 8.626614 6.565104 6.820517 6.312855 7.046652 38 H 10.105383 8.352775 8.556139 8.275190 8.863441 39 H 8.648286 7.296841 6.938616 7.074620 7.214773 40 H 6.871335 5.155321 4.626816 4.613651 4.791253 41 H 4.049919 3.829036 2.726348 3.862652 3.817547 42 H 5.548072 6.138614 5.438495 6.176473 6.056386 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610838 5.699172 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028467 2.502827 3.717664 1.403255 22 C 5.979248 4.406238 3.774358 2.452338 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800870 24 C 5.545534 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764146 2.486930 3.718282 1.402677 26 C 3.865284 6.247859 5.755889 10.289687 6.762625 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730214 9.097204 31 C 4.534456 6.863058 6.616153 11.491184 7.769878 32 H 6.779103 7.959116 7.076885 8.932427 7.177197 33 H 5.731346 7.622685 7.225764 11.308431 8.093556 34 H 2.422300 4.171968 3.156872 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828980 2.741364 2.729879 4.583014 2.163435 38 H 6.866337 5.069031 4.648033 2.675585 3.408045 39 H 6.187519 5.883566 4.634031 2.675962 3.408639 40 H 3.784653 4.035363 2.687912 4.592331 2.152666 41 H 4.887855 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923135 10.616100 43 H 6.521969 8.787875 8.672030 13.626737 9.876210 44 H 3.379325 5.139141 5.008471 9.884915 6.130420 45 H 2.556994 3.927560 3.540470 8.132492 4.485900 46 H 2.766967 4.795896 4.187357 8.573590 5.083718 47 H 2.690369 4.482039 4.395356 9.436023 5.582102 48 H 3.436368 5.706807 5.403095 10.241337 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411530 1.386173 0.000000 26 C 8.036081 9.076927 9.030517 7.921768 6.711711 27 C 8.697502 9.604555 9.358082 8.135722 7.051856 28 C 10.080744 10.987740 10.716413 9.471843 8.412641 29 C 10.846380 11.853057 11.707766 10.517479 9.376834 30 C 10.332218 11.439077 11.456816 10.361082 9.131166 31 C 8.978940 10.109826 10.189426 9.146404 7.884625 32 H 7.953390 8.405614 8.137995 7.374231 6.863408 33 H 9.106138 10.073634 10.139033 9.241107 8.182302 34 H 5.102323 5.998082 5.845657 4.729277 3.534902 35 H 6.804441 8.074364 8.403125 7.546241 6.171279 36 H 2.932169 4.252799 5.275734 5.289112 4.292061 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246778 9.039198 8.661638 7.387513 6.404979 42 H 11.923424 12.918986 12.744600 11.533595 10.414961 43 H 11.065210 12.224268 12.324732 11.274527 10.011889 44 H 7.094907 8.253651 8.566949 7.790850 6.554487 45 H 5.426250 6.526756 6.825527 6.107172 4.917455 46 H 6.440461 7.428090 7.307349 6.150497 4.919903 47 H 6.779517 7.936382 8.091956 7.127334 5.814933 48 H 7.831841 8.934886 8.934865 7.822090 6.539879 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614246 6.433241 7.194577 7.204487 33 H 3.176301 3.711922 4.125842 4.112282 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340558 9.143422 10.514069 11.166306 10.527647 38 H 10.055262 10.628567 12.014131 12.850195 12.390105 39 H 8.143802 8.172695 9.454049 10.591839 10.577462 40 H 5.892829 6.116301 7.454059 8.466906 8.313159 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324182 3.653340 4.731684 5.436129 5.219461 47 H 4.007231 4.726327 5.636805 5.956642 5.402030 48 H 2.666371 3.192233 3.926184 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044019 4.993955 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861265 8.764082 8.543508 5.214777 5.207965 37 H 9.150605 8.408782 9.278390 5.630674 6.818237 38 H 11.044602 9.160858 10.911463 7.021568 8.942622 39 H 9.440491 7.428002 9.520419 5.018699 8.083993 40 H 7.126388 6.498639 7.599729 2.751430 5.630540 41 H 3.369672 5.279328 4.275076 3.172779 4.523959 42 H 3.390752 7.975449 4.879348 6.933501 6.066877 43 H 2.136528 7.992427 4.119447 6.556798 4.579390 44 H 2.813770 5.156423 2.672527 3.645167 2.555726 45 H 4.109714 4.603861 3.784599 2.558796 3.023242 46 H 4.246726 7.427925 6.272345 2.645036 3.063049 47 H 4.425813 8.602359 6.839905 3.872949 2.511967 48 H 3.061890 7.887105 5.750254 3.740993 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312120 0.000000 38 H 4.712111 2.456400 0.000000 39 H 6.303041 4.960268 4.307108 0.000000 40 H 4.764311 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803406 10.084936 7.322890 5.424668 42 H 11.096203 12.249345 13.921513 11.566323 9.484682 43 H 9.735217 11.177705 13.144222 11.542899 9.235259 44 H 6.029992 7.106908 9.060888 8.306008 6.113344 45 H 4.832894 5.529004 7.345013 6.678319 4.606760 46 H 5.806811 6.876040 8.452962 6.377216 4.041436 47 H 5.372153 6.964950 8.865021 7.546031 5.158684 48 H 6.702962 8.111828 9.923885 8.087063 5.702575 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410882 47 H 4.896053 6.869612 5.980936 4.904251 4.824943 48 H 3.557452 5.127822 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525167864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000017 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2223 1098. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2288 257. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 0.000000783 0.000000415 2 9 0.000000346 0.000001138 0.000000684 3 9 -0.000000506 0.000000264 -0.000000157 4 8 -0.000000157 -0.000000069 -0.000000111 5 7 0.000000822 -0.000000228 0.000000385 6 7 0.000000672 -0.000000541 0.000000123 7 7 0.000001222 -0.000000536 0.000000303 8 7 -0.000000114 0.000000057 -0.000000033 9 7 -0.000000390 -0.000002110 -0.000001182 10 6 0.000001027 -0.000000867 0.000000169 11 6 0.000000838 -0.000000216 0.000000475 12 6 0.000000607 0.000000258 0.000000341 13 6 0.000000000 0.000000310 0.000000198 14 6 -0.000000193 0.000000648 0.000000177 15 6 -0.000000741 0.000000876 0.000000015 16 6 -0.000000271 0.000000501 0.000000176 17 6 -0.000000000 0.000000349 0.000000119 18 6 -0.000000115 -0.000000017 -0.000000083 19 6 -0.000000295 -0.000001769 -0.000000945 20 6 -0.000000190 -0.000000445 -0.000000390 21 6 -0.000000024 -0.000000625 -0.000000286 22 6 -0.000000172 -0.000001003 -0.000000481 23 6 -0.000000253 -0.000001338 -0.000000772 24 6 -0.000000451 -0.000001145 -0.000000854 25 6 -0.000000443 -0.000000703 -0.000000580 26 6 -0.000000021 0.000000509 0.000000202 27 6 -0.000000256 0.000000293 0.000000025 28 6 -0.000000345 0.000000524 0.000000021 29 6 -0.000000138 0.000000865 0.000000326 30 6 0.000000038 0.000001095 0.000000590 31 6 0.000000064 0.000000944 0.000000444 32 1 0.000001124 -0.000001211 0.000000044 33 1 0.000000989 0.000000194 0.000000603 34 1 -0.000000178 -0.000000146 -0.000000179 35 1 -0.000000036 0.000000995 0.000000437 36 1 0.000000021 0.000000362 0.000000177 37 1 0.000000177 -0.000000442 -0.000000092 38 1 0.000000058 -0.000001168 -0.000000487 39 1 -0.000000625 -0.000001367 -0.000000989 40 1 -0.000000522 -0.000000622 -0.000000560 41 1 -0.000000389 0.000000000 -0.000000189 42 1 -0.000000213 0.000001017 0.000000354 43 1 0.000000183 0.000001410 0.000000742 44 1 0.000000688 0.000000477 0.000000639 45 1 0.000000576 0.000000065 0.000000315 46 1 -0.000000851 0.000000547 -0.000000208 47 1 -0.000000851 0.000001081 0.000000030 48 1 -0.000000757 0.000001007 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000032 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= -2.82D-11 DEPred=-1.11D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.31966124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 -0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07539 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55338 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.58367 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00001 -0.00001 1.55610 D18 -0.59003 -0.00000 0.00000 -0.00002 -0.00002 -0.59004 D19 -2.62841 -0.00000 0.00000 -0.00002 -0.00002 -2.62842 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D28 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 -0.00000 0.00000 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0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.026250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392324 9.343748 -0.040616 4 8 0 1.083738 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090259 6 7 0 2.126699 10.941881 5.936928 7 7 0 2.679303 12.653605 4.564463 8 7 0 -0.489482 7.380062 6.492419 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039811 11.829187 5.581827 11 6 0 1.457617 12.233500 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183066 14 6 0 -1.352617 8.344858 4.380030 15 6 0 -1.370228 7.119803 3.456187 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981149 4.681233 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110663 6.362370 10.063644 22 6 0 0.819964 5.786412 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265795 5.345150 9.011982 25 6 0 1.325330 5.920520 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975298 28 6 0 1.303900 9.708458 0.660225 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860162 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886354 6.081050 33 1 0 0.798225 12.634425 3.524726 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210777 8.980023 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020745 6.775663 10.485742 38 1 0 0.630750 5.739044 11.979690 39 1 0 3.190675 4.948091 8.607399 40 1 0 1.513773 5.969364 7.105201 41 1 0 1.961273 8.671028 2.422527 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087659 4.836915 45 1 0 -0.251067 10.115329 6.147007 46 1 0 -0.490832 6.496991 3.635825 47 1 0 -2.265877 6.520285 3.637772 48 1 0 -1.371853 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609920 2.853083 0.000000 6 N 5.940216 5.185096 6.193191 3.086294 1.350518 7 N 7.633311 5.323910 5.678403 4.517542 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349135 12.699268 13.139699 9.010129 10.180068 10 C 7.220188 5.842970 6.181304 4.074875 2.083277 11 C 6.595771 4.016531 5.282754 3.829009 1.345632 12 C 4.088684 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180424 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055294 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764583 10.225696 11.202767 6.762264 8.013315 24 C 6.297177 9.316243 9.897188 5.605874 7.153522 25 C 4.981851 7.996982 8.961043 4.468041 6.129968 26 C 5.268146 2.374805 3.627136 2.359971 3.017736 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714080 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008384 6.917923 6.820401 4.797002 3.125481 33 H 6.775810 3.409992 5.106992 4.323295 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851777 37 H 4.423350 8.746777 11.359944 6.573353 7.305108 38 H 6.769946 10.822343 12.672206 7.978552 8.813852 39 H 7.122434 9.754828 9.733824 5.794086 7.481616 40 H 4.926479 7.376922 7.951165 3.621227 5.634033 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124656 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150132 2.316543 6.160256 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720714 2.044752 46 H 4.208345 4.651577 5.471091 2.631255 5.190633 47 H 3.463409 4.388636 6.572771 3.946067 5.962721 48 H 4.611388 3.467148 4.882059 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454158 6.447361 0.000000 9 N 9.196288 11.292783 7.632421 0.000000 10 C 1.321811 1.358183 5.751504 9.978777 0.000000 11 C 2.203509 1.322465 5.677495 11.358538 2.087324 12 C 2.435165 3.603378 3.376508 10.048971 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364850 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254927 7.380237 1.378678 6.862403 6.562654 19 C 8.263153 10.416511 6.486573 1.163234 9.130081 20 C 5.645786 7.885271 2.462908 5.393073 6.872467 21 C 6.558010 8.809344 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209293 9.425719 5.089825 2.592202 8.194206 24 C 6.387386 8.565333 4.252131 3.510752 7.376164 25 C 5.554349 7.757601 2.871243 4.833405 6.675299 26 C 4.022041 4.382243 4.426712 11.344535 4.658222 27 C 4.395703 4.503182 5.181387 11.507768 4.786475 28 C 5.481052 5.080226 6.530860 12.820561 5.633210 29 C 6.173688 5.529227 7.207713 13.914083 6.303712 30 C 5.914337 5.426694 6.690327 13.789428 6.206296 31 C 4.907500 4.872136 5.365872 12.571368 5.432725 32 H 2.101094 2.151207 6.372868 9.687441 1.081956 33 H 3.232378 2.149389 6.170391 12.301045 3.147187 34 H 3.264262 5.060662 1.905896 8.162667 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933561 3.350827 7.717501 8.209984 37 H 6.924990 9.126999 4.073595 5.635910 8.128629 38 H 8.113097 10.343758 5.835924 3.493380 9.155658 39 H 6.647479 8.716753 4.891951 3.494457 7.518399 40 H 5.144557 7.245198 2.525590 5.647239 6.243956 41 H 4.187500 4.578687 4.923090 10.697835 4.595475 42 H 7.121472 6.255965 8.280706 14.914973 7.129205 43 H 6.711350 6.091834 7.452587 14.704124 6.973324 44 H 3.263085 3.954706 4.085544 10.978412 4.118128 45 H 2.526083 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638043 6.684660 47 H 6.643143 7.932918 3.470419 10.546633 7.753330 48 H 6.086301 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672451 18 C 6.681891 4.387861 4.269907 3.670713 4.346585 19 C 10.396058 8.971872 8.927514 8.919752 9.263270 20 C 7.401562 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270440 7.492064 7.594614 7.344522 7.885112 23 C 9.277129 7.683344 7.628588 7.543235 7.934190 24 C 8.395075 6.839677 6.597507 6.598950 6.872912 25 C 7.416416 5.641236 5.342347 5.236996 5.562469 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753816 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602582 4.874223 5.926040 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905212 2.735921 2.168879 1.093349 2.154189 36 H 8.131756 5.747487 5.876878 4.951727 5.671580 37 H 8.626665 6.565145 6.820541 6.312863 7.046646 38 H 10.105415 8.352803 8.556154 8.275195 8.863438 39 H 8.648214 7.296803 6.938593 7.074615 7.214788 40 H 6.871261 5.155276 4.626786 4.613645 4.791271 41 H 4.049903 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099716 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959113 7.076874 8.932389 7.177178 33 H 5.731348 7.622700 7.225768 11.308413 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741358 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883570 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787879 8.672032 13.626735 9.876211 44 H 3.379332 5.139155 5.008479 9.884913 6.130425 45 H 2.556996 3.927570 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706803 5.403095 10.241343 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036092 9.076936 9.030515 7.921754 6.711697 27 C 8.697512 9.604563 9.358080 8.135708 7.051841 28 C 10.080754 10.987748 10.716411 9.471829 8.412627 29 C 10.846391 11.853066 11.707764 10.517466 9.376821 30 C 10.332229 11.439086 11.456815 10.361070 9.131154 31 C 8.978952 10.109836 10.189425 9.146392 7.884613 32 H 7.953403 8.405619 8.137962 7.374162 6.863345 33 H 9.106163 10.073651 10.139020 9.241065 8.182262 34 H 5.102334 5.998090 5.845656 4.729263 3.534886 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246787 9.039206 8.661635 7.387498 6.404963 42 H 11.923434 12.918995 12.744598 11.533582 10.414948 43 H 11.065222 12.224277 12.324731 11.274516 10.011877 44 H 7.094931 8.253670 8.566948 7.790831 6.554467 45 H 5.426275 6.526775 6.825526 6.107150 4.917431 46 H 6.440459 7.428090 7.307356 6.150511 4.919917 47 H 6.779508 7.936377 8.091962 7.127350 5.814950 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626029 5.614258 6.433257 7.194594 7.204501 33 H 3.176286 3.711897 4.125816 4.112263 3.624213 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340581 9.143442 10.514089 11.166327 10.527669 38 H 10.055277 10.628582 12.014145 12.850210 12.390121 39 H 8.143779 8.172671 9.454025 10.591816 10.577441 40 H 5.892802 6.116272 7.454032 8.466881 8.313136 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490851 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731679 5.436124 5.219457 47 H 4.007230 4.726325 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926183 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044010 4.993939 0.000000 35 H 2.835623 7.123659 4.774170 3.473888 0.000000 36 H 7.861269 8.764081 8.543528 5.214779 5.207965 37 H 9.150628 8.408825 9.278443 5.630694 6.818245 38 H 11.044618 9.160884 10.911497 7.021581 8.942626 39 H 9.440470 7.427901 9.520353 5.018677 8.083987 40 H 7.126364 6.498544 7.599662 2.751394 5.630533 41 H 3.369672 5.279337 4.275048 3.172778 4.523959 42 H 3.390752 7.975468 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764322 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084949 7.322864 5.424637 42 H 11.096204 12.249366 13.921528 11.566300 9.484658 43 H 9.735222 11.177728 13.144238 11.542879 9.235238 44 H 6.030008 7.106952 9.060917 8.305975 6.113306 45 H 4.832905 5.529050 7.345043 6.678283 4.606715 46 H 5.806806 6.876033 8.452959 6.377235 4.041460 47 H 5.372143 6.964932 8.865009 7.546055 5.158714 48 H 6.702957 8.111825 9.923883 8.087076 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527937808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000017 -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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2436 608. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1363 253. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 0.000000795 0.000000335 2 9 0.000000295 0.000001143 0.000000715 3 9 -0.000000543 0.000000289 -0.000000143 4 8 -0.000000165 -0.000000065 -0.000000134 5 7 0.000000586 -0.000000068 0.000000187 6 7 0.000001055 -0.000000774 0.000000321 7 7 0.000000902 -0.000000690 0.000000416 8 7 -0.000000216 0.000000079 -0.000000110 9 7 -0.000000435 -0.000002079 -0.000001218 10 6 0.000001011 -0.000000718 0.000000061 11 6 0.000001251 0.000000049 0.000000382 12 6 0.000000403 0.000000052 0.000000390 13 6 0.000000060 0.000000321 0.000000142 14 6 -0.000000212 0.000000703 0.000000252 15 6 -0.000000677 0.000000820 0.000000007 16 6 -0.000000164 0.000000540 0.000000067 17 6 -0.000000015 0.000000339 0.000000148 18 6 -0.000000170 -0.000000045 0.000000050 19 6 -0.000000203 -0.000001849 -0.000000870 20 6 -0.000000179 -0.000000467 -0.000000257 21 6 0.000000001 -0.000000601 -0.000000330 22 6 -0.000000095 -0.000001006 -0.000000512 23 6 -0.000000403 -0.000001252 -0.000000820 24 6 -0.000000465 -0.000001174 -0.000000867 25 6 -0.000000412 -0.000000765 -0.000000547 26 6 -0.000000048 0.000000540 0.000000237 27 6 -0.000000238 0.000000321 -0.000000032 28 6 -0.000000290 0.000000467 0.000000081 29 6 -0.000000174 0.000000890 0.000000324 30 6 0.000000072 0.000001104 0.000000485 31 6 0.000000122 0.000000923 0.000000506 32 1 0.000001062 -0.000001225 0.000000032 33 1 0.000000963 0.000000137 0.000000643 34 1 -0.000000189 -0.000000152 -0.000000154 35 1 -0.000000049 0.000000977 0.000000428 36 1 0.000000080 0.000000352 0.000000199 37 1 0.000000186 -0.000000382 -0.000000099 38 1 0.000000094 -0.000001144 -0.000000483 39 1 -0.000000638 -0.000001408 -0.000000974 40 1 -0.000000557 -0.000000638 -0.000000602 41 1 -0.000000376 0.000000008 -0.000000210 42 1 -0.000000212 0.000001012 0.000000359 43 1 0.000000174 0.000001407 0.000000752 44 1 0.000000689 0.000000510 0.000000562 45 1 0.000000580 0.000000064 0.000000396 46 1 -0.000000881 0.000000548 -0.000000223 47 1 -0.000000865 0.000001090 0.000000041 48 1 -0.000000759 0.000001022 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000629 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 0.000000046 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= 3.55D-11 DEPred=-1.03D-11 R=-3.46D+00 Trust test=-3.46D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.87182802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 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3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.609460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965492 7.979821 6.699717 2 9 0 -1.992312 10.817539 2.789941 3 9 0 2.392337 9.343763 -0.040610 4 8 0 1.083743 8.428031 4.481596 5 7 0 1.110669 11.215309 5.090258 6 7 0 2.126699 10.941890 5.936913 7 7 0 2.679269 12.653640 4.564466 8 7 0 -0.489480 7.380054 6.492416 9 7 0 3.766418 4.199164 11.971751 10 6 0 3.039797 11.829213 5.581816 11 6 0 1.457586 12.233523 4.281794 12 6 0 -0.109583 10.439129 5.114534 13 6 0 -0.053055 9.196328 4.183066 14 6 0 -1.352611 8.344851 4.380027 15 6 0 -1.370213 7.119794 3.456185 16 6 0 -1.475513 7.895920 5.810561 17 6 0 -2.183667 7.277728 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981140 4.681212 11.261764 20 6 0 0.123521 6.433290 8.681887 21 6 0 -0.110640 6.362415 10.063650 22 6 0 0.819984 5.786450 10.912741 23 6 0 2.016237 5.273095 10.389648 24 6 0 2.265767 5.345089 9.011974 25 6 0 1.325306 5.920466 8.171765 26 6 0 0.072419 9.645730 2.731197 27 6 0 1.188947 9.284089 1.975301 28 6 0 1.303910 9.708466 0.660229 29 6 0 0.340402 10.492300 0.044443 30 6 0 -0.778136 10.860160 0.785752 31 6 0 -0.890999 10.436036 2.100111 32 1 0 3.997996 11.886385 6.081031 33 1 0 0.798182 12.634451 3.524746 34 1 0 0.897264 7.979433 5.330464 35 1 0 -2.210773 8.980012 4.144357 36 1 0 -2.733859 7.070155 8.961175 37 1 0 -1.020701 6.775751 10.485752 38 1 0 0.630788 5.739120 11.979701 39 1 0 3.190628 4.947989 8.607386 40 1 0 1.513731 5.969275 7.105189 41 1 0 1.961284 8.671038 2.422531 42 1 0 0.463683 10.805045 -0.986289 43 1 0 -1.564406 11.471542 0.356838 44 1 0 -0.941934 11.087649 4.836919 45 1 0 -0.251066 10.115323 6.147009 46 1 0 -0.490816 6.496985 3.635828 47 1 0 -2.265862 6.520274 3.637767 48 1 0 -1.371835 7.427830 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928090 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638670 4.246594 4.795970 0.000000 5 N 5.447369 3.883062 5.609916 2.853089 0.000000 6 N 5.940213 5.185089 6.193170 3.086291 1.350519 7 N 7.633296 5.323897 5.678410 4.517559 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385853 9 N 9.349134 12.699272 13.139703 9.010133 10.180091 10 C 7.220181 5.842959 6.181289 4.074883 2.083277 11 C 6.595753 4.016520 5.282769 3.829027 1.345632 12 C 4.088669 3.015228 5.833948 2.422634 1.446396 13 C 4.036794 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715516 3.808438 5.597356 2.963925 5.059468 16 C 1.737146 4.234039 7.161893 2.932419 4.269136 17 C 1.714592 6.346909 9.525773 4.976481 5.928269 18 C 2.543190 6.359241 8.774849 4.071425 5.348608 19 C 8.188743 11.582811 12.240495 7.975553 9.180445 20 C 3.982807 7.642867 9.471026 4.747996 6.061516 21 C 4.699173 8.734739 10.828176 6.070639 7.055268 22 C 6.073736 9.959957 11.623366 6.957524 7.966072 23 C 6.764582 10.225697 11.202770 6.762266 8.013333 24 C 6.297175 9.316257 9.897205 5.605893 7.153572 25 C 4.981848 7.996996 8.961061 4.468063 6.130018 26 C 5.268141 2.374805 3.627136 2.359971 3.017733 27 C 6.424996 3.624294 2.348533 2.650550 3.665882 28 C 7.595487 4.078087 1.344938 4.036190 4.683276 29 C 7.844371 3.617332 2.353043 4.949958 5.155220 30 C 6.932234 2.343675 3.610296 4.800116 4.714073 31 C 5.611852 1.354363 4.068912 3.688246 3.681701 32 H 8.008382 6.917912 6.820378 4.797007 3.125481 33 H 6.775785 3.409980 5.107027 4.323317 2.135986 34 H 4.098260 4.781082 5.739779 0.978055 3.251790 35 H 2.846023 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257885 10.605625 6.040243 6.851765 37 H 4.423353 8.746747 11.359921 6.573325 7.305051 38 H 6.769948 10.822323 12.672189 7.978533 8.813816 39 H 7.122430 9.754853 9.733854 5.794118 7.481692 40 H 4.926473 7.376948 7.951198 3.621272 5.634117 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124650 43 H 7.374773 2.555546 4.510125 5.769686 5.443064 44 H 4.150108 2.316543 6.160258 3.362021 2.072114 45 H 3.497708 3.846421 6.772704 2.720712 2.044753 46 H 4.208353 4.651580 5.471098 2.631254 5.190636 47 H 3.463423 4.388636 6.572774 3.946066 5.962721 48 H 4.611396 3.467152 4.882060 3.366138 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454172 6.447377 0.000000 9 N 9.196320 11.292827 7.632420 0.000000 10 C 1.321811 1.358183 5.751522 9.978822 0.000000 11 C 2.203509 1.322465 5.677506 11.358569 2.087323 12 C 2.435166 3.603378 3.376510 10.048979 3.474087 13 C 3.297620 4.423129 2.970255 10.011176 4.295849 14 C 4.612386 5.903875 2.477502 10.051142 5.733962 15 C 5.743764 6.946225 3.172085 10.364841 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992591 17 C 6.040682 8.045461 2.306748 7.760498 7.356299 18 C 5.254936 7.380243 1.378678 6.862403 6.562665 19 C 8.263182 10.416550 6.486573 1.163234 9.130123 20 C 5.645802 7.885288 2.462908 5.393072 6.872488 21 C 6.557990 8.809321 3.732670 4.832399 7.739378 22 C 7.283194 9.534979 4.877862 3.510335 8.358307 23 C 7.209319 9.425752 5.089824 2.592202 8.194242 24 C 6.387450 8.565408 4.252134 3.510752 7.376243 25 C 5.554412 7.757671 2.871247 4.833405 6.675373 26 C 4.022029 4.382245 4.426713 11.344539 4.658214 27 C 4.395686 4.503189 5.181389 11.507773 4.786466 28 C 5.481032 5.080229 6.530862 12.820565 5.633195 29 C 6.173669 5.529222 7.207713 13.914087 6.303695 30 C 5.914323 5.426684 6.690327 13.789432 6.206280 31 C 4.907489 4.872128 5.365872 12.571372 5.432713 32 H 2.101094 2.151207 6.372888 9.687496 1.081956 33 H 3.232378 2.149389 6.170399 12.301072 3.147187 34 H 3.264268 5.060683 1.905898 8.162670 4.412985 35 H 5.086835 6.130624 3.322062 10.947667 6.144325 36 H 6.910970 8.933549 3.350827 7.717497 8.209981 37 H 6.924938 9.126937 4.073587 5.635912 8.128573 38 H 8.113066 10.343721 5.835920 3.493380 9.155626 39 H 6.647572 8.716865 4.891956 3.494457 7.518514 40 H 5.144657 7.245308 2.525597 5.647240 6.244070 41 H 4.187483 4.578702 4.923093 10.697839 4.595470 42 H 7.121452 6.255958 8.280707 14.914977 7.129186 43 H 6.711336 6.091820 7.452587 14.704128 6.973307 44 H 3.263088 3.954702 4.085541 10.978417 4.118127 45 H 2.526088 4.187405 2.767281 9.223272 3.753218 46 H 5.648324 6.986860 2.989967 9.638031 6.684665 47 H 6.643143 7.932923 3.470414 10.546622 7.753333 48 H 6.086294 6.954979 4.179103 11.326740 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393573 1.554151 0.000000 14 C 4.798815 2.543742 1.566094 0.000000 15 C 5.901551 3.918838 2.564226 1.534456 0.000000 16 C 5.454815 2.969534 2.522536 1.504352 2.481239 17 C 7.214743 4.789585 4.817585 3.915574 4.672457 18 C 6.681892 4.387856 4.269905 3.670712 4.346585 19 C 10.396086 8.971879 8.927517 8.919751 9.263262 20 C 7.401571 5.369087 5.282513 4.933460 5.478183 21 C 8.388034 6.411969 6.528066 6.146228 6.768954 22 C 9.270423 7.492043 7.594602 7.344517 7.885112 23 C 9.277151 7.683348 7.628590 7.543233 7.934182 24 C 8.395135 6.839705 6.597524 6.598952 6.872898 25 C 7.416473 5.641266 5.342366 5.236999 5.562455 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753830 3.588186 2.534659 3.622759 3.664217 28 C 4.417608 4.729975 3.809727 4.770057 4.655054 29 C 4.715410 5.090298 4.354601 5.125926 5.093131 30 C 4.371142 4.400294 3.851730 4.424434 4.633801 31 C 3.675126 3.114060 2.564708 3.127963 3.614698 32 H 3.132323 4.461040 5.220124 6.638138 7.643813 33 H 1.081054 2.858479 3.602593 4.874226 5.926050 34 H 4.417121 2.666547 1.923658 2.469574 3.064857 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131739 5.747473 5.876873 4.951728 5.671587 37 H 8.626603 6.565093 6.820512 6.312853 7.046654 38 H 10.105377 8.352769 8.556135 8.275189 8.863441 39 H 8.648306 7.296850 6.938621 7.074621 7.214768 40 H 6.871355 5.155332 4.626823 4.613652 4.791248 41 H 4.049923 3.829036 2.726348 3.862652 3.817548 42 H 5.548071 6.138614 5.438495 6.176473 6.056387 43 H 5.011819 5.081148 4.701149 5.099716 5.346155 44 H 2.716410 1.091080 2.189686 2.810755 4.222998 45 H 3.299287 1.091271 2.177346 2.733167 4.179260 46 H 6.092734 4.227577 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028468 2.502826 3.717664 1.403255 22 C 5.979247 4.406238 3.774358 2.452339 2.424906 23 C 6.327682 5.206756 4.270213 1.428968 2.800870 24 C 5.545535 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764145 2.486930 3.718283 1.402677 26 C 3.865284 6.247858 5.755889 10.289688 6.762625 27 C 4.871917 7.235854 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992587 8.553127 12.906220 9.546101 30 C 5.875523 8.224667 7.967875 12.730215 9.097204 31 C 4.534455 6.863057 6.616152 11.491185 7.769878 32 H 6.779105 7.959118 7.076890 8.932441 7.177204 33 H 5.731345 7.622680 7.225764 11.308437 8.093557 34 H 2.422300 4.171968 3.156872 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828979 2.741366 2.729879 4.583014 2.163435 38 H 6.866336 5.069032 4.648033 2.675586 3.408045 39 H 6.187519 5.883565 4.634031 2.675963 3.408639 40 H 3.784653 4.035361 2.687912 4.592332 2.152666 41 H 4.887855 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059208 9.629357 13.923136 10.616100 43 H 6.521969 8.787874 8.672029 13.626737 9.876210 44 H 3.379323 5.139136 5.008468 9.884916 6.130419 45 H 2.556994 3.927557 3.540468 8.132493 4.485899 46 H 2.766967 4.795898 4.187356 8.573588 5.083717 47 H 2.690369 4.482041 4.395356 9.436021 5.582102 48 H 3.436368 5.706808 5.403095 10.241335 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790751 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036078 9.076924 9.030517 7.921771 6.711714 27 C 8.697499 9.604553 9.358083 8.135725 7.051859 28 C 10.080741 10.987738 10.716414 9.471846 8.412644 29 C 10.846377 11.853055 11.707766 10.517482 9.376837 30 C 10.332215 11.439074 11.456816 10.361085 9.131169 31 C 8.978937 10.109824 10.189426 9.146407 7.884628 32 H 7.953389 8.405616 8.138007 7.374252 6.863427 33 H 9.106133 10.073631 10.139038 9.241118 8.182312 34 H 5.102321 5.998080 5.845658 4.729280 3.534906 35 H 6.804440 8.074363 8.403125 7.546242 6.171280 36 H 2.932170 4.252800 5.275734 5.289111 4.292059 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246776 9.039196 8.661639 7.387516 6.404983 42 H 11.923421 12.918984 12.744601 11.533598 10.414964 43 H 11.065208 12.224265 12.324732 11.274530 10.011891 44 H 7.094900 8.253646 8.566949 7.790855 6.554491 45 H 5.426243 6.526751 6.825527 6.107177 4.917460 46 H 6.440461 7.428089 7.307346 6.150492 4.919898 47 H 6.779519 7.936383 8.091954 7.127329 5.814928 48 H 7.831841 8.934885 8.934863 7.822087 6.539876 26 27 28 29 30 26 C 0.000000 27 C 1.395993 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626018 5.614243 6.433236 7.194571 7.204482 33 H 3.176303 3.711927 4.125846 4.112284 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302151 8.312179 9.600519 10.033457 9.220983 37 H 8.340553 9.143417 10.514064 11.166300 10.527642 38 H 10.055258 10.628563 12.014127 12.850192 12.390102 39 H 8.143807 8.172701 9.454055 10.591844 10.577467 40 H 5.892835 6.116308 7.454065 8.466911 8.313164 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938694 4.996663 4.060854 45 H 3.463082 4.490850 5.717363 6.142740 5.438352 46 H 3.324182 3.653341 4.731685 5.436131 5.219462 47 H 4.007232 4.726327 5.636806 5.956642 5.402031 48 H 2.666371 3.192233 3.926185 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469429 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044023 4.993959 0.000000 35 H 2.835621 7.123660 4.774165 3.473888 0.000000 36 H 7.861264 8.764084 8.543503 5.214777 5.207965 37 H 9.150600 8.408773 9.278378 5.630669 6.818235 38 H 11.044598 9.160855 10.911456 7.021565 8.942621 39 H 9.440496 7.428031 9.520437 5.018704 8.083995 40 H 7.126393 6.498666 7.599746 2.751439 5.630541 41 H 3.369672 5.279325 4.275082 3.172779 4.523959 42 H 3.390752 7.975443 4.879350 6.933501 6.066876 43 H 2.136528 7.992421 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672526 3.645167 2.555725 45 H 4.109715 4.603862 3.784599 2.558796 3.023243 46 H 4.246727 7.427926 6.272347 2.645034 3.063049 47 H 4.425813 8.602360 6.839905 3.872948 2.511967 48 H 3.061891 7.887104 5.750255 3.740992 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312124 0.000000 38 H 4.712112 2.456400 0.000000 39 H 6.303039 4.960268 4.307108 0.000000 40 H 4.764309 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803401 10.084932 7.322896 5.424676 42 H 11.096202 12.249340 13.921509 11.566328 9.484687 43 H 9.735216 11.177699 13.144219 11.542904 9.235264 44 H 6.029986 7.106897 9.060880 8.306016 6.113353 45 H 4.832890 5.528993 7.345006 6.678327 4.606770 46 H 5.806813 6.876041 8.452962 6.377210 4.041429 47 H 5.372156 6.964954 8.865023 7.546023 5.158676 48 H 6.702964 8.111829 9.923885 8.087059 5.702571 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539380 0.000000 45 H 4.566420 7.202120 6.090178 1.771737 0.000000 46 H 3.494480 6.390182 6.053973 4.766583 4.410882 47 H 4.896054 6.869613 5.980936 4.904250 4.824943 48 H 3.557452 5.127822 4.538187 4.413580 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524266777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000021 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3108 758. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000013 0.000000787 0.000000432 2 9 0.000000357 0.000001135 0.000000680 3 9 -0.000000497 0.000000259 -0.000000162 4 8 -0.000000161 -0.000000070 -0.000000099 5 7 0.000000868 -0.000000278 0.000000447 6 7 0.000000586 -0.000000481 0.000000035 7 7 0.000001326 -0.000000485 0.000000298 8 7 -0.000000107 0.000000057 -0.000000023 9 7 -0.000000380 -0.000002116 -0.000001173 10 6 0.000001021 -0.000000916 0.000000209 11 6 0.000000719 -0.000000304 0.000000501 12 6 0.000000667 0.000000315 0.000000340 13 6 -0.000000004 0.000000326 0.000000210 14 6 -0.000000192 0.000000643 0.000000163 15 6 -0.000000749 0.000000879 0.000000011 16 6 -0.000000239 0.000000474 0.000000233 17 6 -0.000000004 0.000000351 0.000000117 18 6 -0.000000103 0.000000003 -0.000000161 19 6 -0.000000389 -0.000001709 -0.000001029 20 6 -0.000000178 -0.000000449 -0.000000394 21 6 -0.000000017 -0.000000633 -0.000000287 22 6 -0.000000113 -0.000001035 -0.000000484 23 6 -0.000000232 -0.000001349 -0.000000763 24 6 -0.000000449 -0.000001151 -0.000000783 25 6 -0.000000446 -0.000000697 -0.000000573 26 6 -0.000000029 0.000000508 0.000000189 27 6 -0.000000266 0.000000292 0.000000039 28 6 -0.000000350 0.000000532 0.000000013 29 6 -0.000000140 0.000000864 0.000000326 30 6 0.000000033 0.000001092 0.000000606 31 6 0.000000070 0.000000936 0.000000441 32 1 0.000001143 -0.000001207 0.000000050 33 1 0.000000975 0.000000217 0.000000575 34 1 -0.000000182 -0.000000143 -0.000000187 35 1 -0.000000034 0.000000997 0.000000436 36 1 0.000000010 0.000000364 0.000000177 37 1 0.000000171 -0.000000449 -0.000000087 38 1 0.000000056 -0.000001172 -0.000000496 39 1 -0.000000631 -0.000001357 -0.000000985 40 1 -0.000000517 -0.000000621 -0.000000551 41 1 -0.000000391 -0.000000001 -0.000000187 42 1 -0.000000212 0.000001017 0.000000351 43 1 0.000000184 0.000001410 0.000000741 44 1 0.000000692 0.000000467 0.000000650 45 1 0.000000578 0.000000069 0.000000287 46 1 -0.000000848 0.000000546 -0.000000205 47 1 -0.000000852 0.000001078 0.000000029 48 1 -0.000000758 0.000001004 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000044 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 1.55D-11 DEPred=-1.61D-11 R=-9.61D-01 Trust test=-9.61D-01 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.10945270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 -0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07539 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -1.08139 D48 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 0.00000 0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00000 0.00000 -2.10950 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00853 0.00000 0.00000 -0.00000 -0.00000 1.00853 D55 3.10335 -0.00000 0.00000 -0.00000 -0.00000 3.10335 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13114 -0.00000 0.00000 -0.00000 -0.00000 -1.13114 D58 0.96368 -0.00000 0.00000 -0.00000 -0.00000 0.96368 D59 3.05349 -0.00000 0.00000 -0.00000 -0.00000 3.05349 D60 3.08752 0.00000 0.00000 -0.00000 -0.00000 3.08752 D61 -1.10084 -0.00000 0.00000 -0.00000 -0.00000 -1.10084 D62 0.98897 0.00000 0.00000 -0.00000 -0.00000 0.98896 D63 2.36277 0.00000 0.00000 0.00001 0.00001 2.36278 D64 -0.80736 0.00000 0.00000 0.00001 0.00001 -0.80735 D65 -1.76916 0.00000 0.00000 0.00001 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12909 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.786788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090259 6 7 0 2.126698 10.941881 5.936929 7 7 0 2.679305 12.653603 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766431 4.199191 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457619 12.233498 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119803 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110665 6.362368 10.063644 22 6 0 0.819963 5.786410 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265796 5.345153 9.011982 25 6 0 1.325331 5.920523 8.171773 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492296 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081052 33 1 0 0.798228 12.634423 3.524724 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020747 6.775658 10.485742 38 1 0 0.630748 5.739040 11.979690 39 1 0 3.190678 4.948096 8.607399 40 1 0 1.513775 5.969369 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609921 2.853082 0.000000 6 N 5.940215 5.185097 6.193193 3.086295 1.350519 7 N 7.633311 5.323911 5.678402 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180067 10 C 7.220187 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829008 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471023 4.747995 6.061508 21 C 4.699171 8.734756 10.828188 6.070654 7.055295 22 C 6.073735 9.959969 11.623376 6.957536 7.966090 23 C 6.764584 10.225696 11.202766 6.762264 8.013314 24 C 6.297178 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961042 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106989 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746778 11.359945 6.573354 7.305110 38 H 6.769945 10.822344 12.672207 7.978553 8.813853 39 H 7.122434 9.754827 9.733822 5.794084 7.481612 40 H 4.926479 7.376920 7.951163 3.621225 5.634029 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160256 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720714 2.044752 46 H 4.208345 4.651577 5.471091 2.631255 5.190633 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203509 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048971 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743767 6.946217 3.172090 10.364850 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040679 8.045469 2.306748 7.760500 7.356298 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130079 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510336 8.358315 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387383 8.565329 4.252131 3.510752 7.376160 25 C 5.554345 7.757596 2.871243 4.833405 6.675294 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503181 5.181387 11.507768 4.786476 28 C 5.481053 5.080226 6.530860 12.820560 5.633211 29 C 6.173689 5.529227 7.207712 13.914083 6.303713 30 C 5.914339 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687437 1.081956 33 H 3.232378 2.149389 6.170390 12.301044 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924992 9.127002 4.073595 5.635910 8.128631 38 H 8.113098 10.343759 5.835925 3.493380 9.155659 39 H 6.647474 8.716747 4.891951 3.494457 7.518393 40 H 5.144551 7.245192 2.525589 5.647239 6.243950 41 H 4.187501 4.578686 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711351 6.091835 7.452588 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978412 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986845 2.989974 9.638043 6.684660 47 H 6.643143 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346585 19 C 10.396056 8.971872 8.927514 8.919752 9.263270 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388062 6.411998 6.528083 6.146234 6.768951 22 C 9.270440 7.492065 7.594615 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395071 6.839675 6.597506 6.598949 6.872912 25 C 7.416412 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715406 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923657 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131756 5.747488 5.876878 4.951727 5.671580 37 H 8.626668 6.565148 6.820543 6.312864 7.046646 38 H 10.105417 8.352804 8.556155 8.275195 8.863437 39 H 8.648209 7.296801 6.938591 7.074615 7.214788 40 H 6.871256 5.155273 4.626784 4.613645 4.791272 41 H 4.049901 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126699 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076872 8.932386 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706803 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921753 6.711696 27 C 8.697513 9.604564 9.358080 8.135706 7.051840 28 C 10.080754 10.987749 10.716411 9.471828 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109837 10.189424 9.146391 7.884612 32 H 7.953403 8.405618 8.137959 7.374157 6.863340 33 H 9.106165 10.073652 10.139019 9.241062 8.182259 34 H 5.102334 5.998091 5.845656 4.729262 3.534884 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387496 6.404961 42 H 11.923435 12.918995 12.744598 11.533581 10.414947 43 H 11.065223 12.224278 12.324731 11.274515 10.011876 44 H 7.094933 8.253671 8.566948 7.790830 6.554466 45 H 5.426276 6.526776 6.825526 6.107149 4.917429 46 H 6.440459 7.428090 7.307356 6.150512 4.919917 47 H 6.779507 7.936376 8.091962 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194596 7.204503 33 H 3.176284 3.711895 4.125814 4.112262 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340582 9.143443 10.514090 11.166328 10.527671 38 H 10.055278 10.628583 12.014146 12.850211 12.390122 39 H 8.143778 8.172669 9.454024 10.591815 10.577439 40 H 5.892800 6.116270 7.454030 8.466880 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150630 8.408827 9.278446 5.630695 6.818246 38 H 11.044619 9.160884 10.911499 7.021582 8.942627 39 H 9.440468 7.427894 9.520348 5.018675 8.083987 40 H 7.126362 6.498537 7.599657 2.751392 5.630533 41 H 3.369672 5.279338 4.275046 3.172778 4.523959 42 H 3.390752 7.975469 4.879328 6.933501 6.066878 43 H 2.136528 7.992443 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272328 2.645040 3.063049 47 H 4.425813 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750241 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803426 10.084950 7.322862 5.424635 42 H 11.096204 12.249367 13.921529 11.566298 9.484656 43 H 9.735222 11.177729 13.144239 11.542877 9.235237 44 H 6.030008 7.106955 9.060919 8.305973 6.113304 45 H 4.832906 5.529053 7.345045 6.678281 4.606712 46 H 5.806806 6.876032 8.452959 6.377236 4.041462 47 H 5.372143 6.964930 8.865009 7.546057 5.158716 48 H 6.702957 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771736 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528228296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000022 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2422 1733. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000039 0.000000818 0.000000300 2 9 0.000000294 0.000001144 0.000000713 3 9 -0.000000539 0.000000289 -0.000000151 4 8 -0.000000200 -0.000000055 -0.000000132 5 7 0.000000767 -0.000000013 0.000000236 6 7 0.000000929 -0.000000722 0.000000170 7 7 0.000000928 -0.000000519 0.000000269 8 7 -0.000000323 0.000000086 -0.000000041 9 7 -0.000000403 -0.000002098 -0.000001189 10 6 0.000000996 -0.000000913 0.000000256 11 6 0.000001074 -0.000000110 0.000000426 12 6 0.000000448 0.000000098 0.000000415 13 6 0.000000080 0.000000358 0.000000118 14 6 -0.000000220 0.000000720 0.000000227 15 6 -0.000000658 0.000000804 0.000000001 16 6 -0.000000024 0.000000498 0.000000097 17 6 0.000000030 0.000000313 0.000000189 18 6 -0.000000108 -0.000000024 -0.000000069 19 6 -0.000000330 -0.000001775 -0.000000984 20 6 -0.000000201 -0.000000468 -0.000000245 21 6 0.000000019 -0.000000609 -0.000000318 22 6 -0.000000022 -0.000001040 -0.000000533 23 6 -0.000000369 -0.000001269 -0.000000781 24 6 -0.000000481 -0.000001174 -0.000000807 25 6 -0.000000390 -0.000000783 -0.000000530 26 6 -0.000000048 0.000000532 0.000000242 27 6 -0.000000272 0.000000333 -0.000000008 28 6 -0.000000272 0.000000444 0.000000106 29 6 -0.000000185 0.000000903 0.000000306 30 6 0.000000058 0.000001112 0.000000484 31 6 0.000000158 0.000000893 0.000000537 32 1 0.000001108 -0.000001194 0.000000033 33 1 0.000000999 0.000000139 0.000000648 34 1 -0.000000178 -0.000000154 -0.000000157 35 1 -0.000000062 0.000000974 0.000000426 36 1 0.000000074 0.000000346 0.000000216 37 1 0.000000167 -0.000000382 -0.000000100 38 1 0.000000083 -0.000001149 -0.000000504 39 1 -0.000000650 -0.000001388 -0.000000973 40 1 -0.000000560 -0.000000624 -0.000000603 41 1 -0.000000374 0.000000010 -0.000000222 42 1 -0.000000210 0.000001012 0.000000354 43 1 0.000000173 0.000001408 0.000000750 44 1 0.000000689 0.000000498 0.000000555 45 1 0.000000572 0.000000065 0.000000378 46 1 -0.000000893 0.000000552 -0.000000226 47 1 -0.000000875 0.000001087 0.000000045 48 1 -0.000000761 0.000001024 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000032 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= -2.46D-11 DEPred=-1.79D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.99383938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 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-0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 -0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00001 0.00001 2.58366 D16 0.54527 0.00000 0.00000 0.00001 0.00001 0.54528 D17 1.55609 0.00000 0.00000 0.00001 0.00001 1.55611 D18 -0.59004 0.00000 0.00000 0.00001 0.00001 -0.59003 D19 -2.62842 0.00000 0.00000 0.00001 0.00001 -2.62841 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 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-0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D49 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D50 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 D51 -1.05702 0.00000 0.00000 -0.00000 -0.00000 -1.05702 D52 -2.10950 -0.00000 0.00000 -0.00000 -0.00000 -2.10950 D53 1.04494 -0.00000 0.00000 -0.00000 -0.00000 1.04494 D54 1.00853 0.00000 0.00000 0.00000 0.00000 1.00853 D55 3.10335 0.00000 0.00000 0.00000 0.00000 3.10335 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13114 -0.00000 0.00000 0.00000 0.00000 -1.13114 D58 0.96368 0.00000 0.00000 0.00000 0.00000 0.96368 D59 3.05349 -0.00000 0.00000 0.00000 0.00000 3.05349 D60 3.08752 0.00000 0.00000 0.00000 0.00000 3.08752 D61 -1.10084 0.00000 0.00000 0.00000 0.00000 -1.10084 D62 0.98896 -0.00000 0.00000 0.00000 0.00000 0.98896 D63 2.36278 -0.00000 0.00000 -0.00001 -0.00001 2.36277 D64 -0.80735 -0.00000 0.00000 -0.00001 -0.00001 -0.80736 D65 -1.76914 -0.00000 0.00000 -0.00001 -0.00001 -1.76915 D66 1.34391 -0.00000 0.00000 -0.00001 -0.00001 1.34390 D67 0.30247 -0.00000 0.00000 -0.00001 -0.00001 0.30246 D68 -2.86766 -0.00000 0.00000 -0.00001 -0.00001 -2.86767 D69 -0.01286 0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D71 3.10397 -0.00000 0.00000 -0.00000 -0.00000 3.10396 D72 -0.02269 -0.00000 0.00000 -0.00000 -0.00000 -0.02269 D73 2.86934 -0.00000 0.00000 -0.00003 -0.00003 2.86931 D74 -0.27330 -0.00000 0.00000 -0.00003 -0.00003 -0.27332 D75 -0.28796 -0.00000 0.00000 -0.00003 -0.00003 -0.28799 D76 2.85259 -0.00000 0.00000 -0.00003 -0.00003 2.85256 D77 3.13068 -0.00000 0.00000 -0.00000 -0.00000 3.13068 D78 -0.02942 -0.00000 0.00000 -0.00000 -0.00000 -0.02943 D79 -0.00988 0.00000 0.00000 -0.00000 -0.00000 -0.00988 D80 3.11320 -0.00000 0.00000 -0.00000 -0.00000 3.11320 D81 -3.13382 0.00000 0.00000 0.00000 0.00000 -3.13382 D82 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D83 0.00675 0.00000 0.00000 0.00000 0.00000 0.00675 D84 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12909 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.402421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979819 6.699718 2 9 0 -1.992311 10.817542 2.789942 3 9 0 2.392332 9.343757 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110673 11.215307 5.090258 6 7 0 2.126700 10.941888 5.936917 7 7 0 2.679279 12.653631 4.564464 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199170 11.971753 10 6 0 3.039802 11.829206 5.581818 11 6 0 1.457595 12.233517 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370217 7.119797 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110649 6.362399 10.063649 22 6 0 0.819976 5.786436 10.912739 23 6 0 2.016238 5.273098 10.389649 24 6 0 2.265776 5.345109 9.011977 25 6 0 1.325314 5.920484 8.171768 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284087 1.975300 28 6 0 1.303907 9.708463 0.660227 29 6 0 0.340399 10.492299 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998000 11.886377 6.081035 33 1 0 0.798194 12.634444 3.524740 34 1 0 0.897263 7.979434 5.330464 35 1 0 -2.210774 8.980015 4.144359 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020716 6.775720 10.485749 38 1 0 0.630774 5.739092 11.979698 39 1 0 3.190644 4.948023 8.607391 40 1 0 1.513746 5.969306 7.105194 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941930 11.087652 4.836918 45 1 0 -0.251066 10.115326 6.147009 46 1 0 -0.490821 6.496987 3.635828 47 1 0 -2.265866 6.520277 3.637770 48 1 0 -1.371840 7.427833 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928093 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447374 3.883063 5.609918 2.853087 0.000000 6 N 5.940215 5.185091 6.193177 3.086292 1.350519 7 N 7.633301 5.323900 5.678409 4.517554 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385851 9 N 9.349135 12.699271 13.139704 9.010132 10.180086 10 C 7.220184 5.842962 6.181294 4.074881 2.083277 11 C 6.595758 4.016522 5.282766 3.829022 1.345632 12 C 4.088674 3.015227 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715513 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976481 5.928273 18 C 2.543190 6.359242 8.774849 4.071425 5.348609 19 C 8.188744 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747996 6.061515 21 C 4.699172 8.734745 10.828181 6.070645 7.055279 22 C 6.073735 9.959961 11.623371 6.957529 7.966081 23 C 6.764583 10.225697 11.202770 6.762266 8.013329 24 C 6.297176 9.316252 9.897201 5.605887 7.153557 25 C 4.981849 7.996991 8.961056 4.468056 6.130003 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595487 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008384 6.917914 6.820385 4.797006 3.125481 33 H 6.775792 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851770 37 H 4.423352 8.746757 11.359929 6.573335 7.305072 38 H 6.769947 10.822331 12.672196 7.978541 8.813831 39 H 7.122431 9.754845 9.733845 5.794108 7.481668 40 H 4.926475 7.376939 7.951187 3.621257 5.634090 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150115 2.316543 6.160258 3.362021 2.072114 45 H 3.497713 3.846420 6.772705 2.720713 2.044753 46 H 4.208350 4.651579 5.471096 2.631255 5.190635 47 H 3.463418 4.388636 6.572773 3.946066 5.962721 48 H 4.611393 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196313 11.292817 7.632421 0.000000 10 C 1.321811 1.358183 5.751517 9.978812 0.000000 11 C 2.203509 1.322465 5.677503 11.358562 2.087323 12 C 2.435166 3.603377 3.376510 10.048978 3.474087 13 C 3.297621 4.423127 2.970255 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172086 10.364843 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040683 8.045465 2.306748 7.760499 7.356300 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263176 10.416542 6.486573 1.163234 9.130114 20 C 5.645799 7.885285 2.462908 5.393072 6.872484 21 C 6.558000 8.809332 3.732671 4.832399 7.739388 22 C 7.283201 9.534987 4.877863 3.510335 8.358314 23 C 7.209314 9.425745 5.089825 2.592202 8.194234 24 C 6.387431 8.565387 4.252133 3.510752 7.376220 25 C 5.554393 7.757650 2.871246 4.833405 6.675351 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395691 4.503187 5.181388 11.507773 4.786469 28 C 5.481038 5.080229 6.530861 12.820565 5.633200 29 C 6.173675 5.529224 7.207713 13.914087 6.303700 30 C 5.914327 5.426687 6.690327 13.789432 6.206284 31 C 4.907492 4.872130 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372883 9.687484 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264266 5.060677 1.905897 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910971 8.933554 3.350827 7.717498 8.209984 37 H 6.924959 9.126961 4.073590 5.635911 8.128596 38 H 8.113081 10.343738 5.835922 3.493380 9.155641 39 H 6.647543 8.716831 4.891954 3.494457 7.518479 40 H 5.144624 7.245273 2.525595 5.647240 6.244033 41 H 4.187488 4.578698 4.923092 10.697839 4.595472 42 H 7.121458 6.255960 8.280707 14.914977 7.129192 43 H 6.711340 6.091824 7.452587 14.704128 6.973312 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767281 9.223271 3.753217 46 H 5.648324 6.986856 2.989969 9.638034 6.684664 47 H 6.643143 7.932922 3.470415 10.546624 7.753332 48 H 6.086296 6.954977 4.179104 11.326743 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481239 17 C 7.214747 4.789590 4.817586 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396080 8.971878 8.927517 8.919751 9.263264 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388045 6.411979 6.528072 6.146230 6.768953 22 C 9.270431 7.492051 7.594607 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934184 24 C 8.395117 6.839696 6.597519 6.598951 6.872902 25 C 7.416456 5.641257 5.342360 5.236998 5.562459 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417116 2.666546 1.923658 2.469574 3.064858 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626626 6.565112 6.820522 6.312857 7.046651 38 H 10.105393 8.352782 8.556142 8.275191 8.863439 39 H 8.648277 7.296835 6.938612 7.074619 7.214774 40 H 6.871325 5.155313 4.626810 4.613650 4.791255 41 H 4.049917 3.829037 2.726348 3.862652 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227577 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028467 2.502826 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097204 31 C 4.534456 6.863058 6.616153 11.491185 7.769878 32 H 6.779103 7.959118 7.076887 8.932429 7.177199 33 H 5.731346 7.622687 7.225765 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741363 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379325 5.139142 5.008471 9.884916 6.130421 45 H 2.556995 3.927562 3.540471 8.132492 4.485901 46 H 2.766967 4.795896 4.187356 8.573591 5.083718 47 H 2.690369 4.482038 4.395355 9.436023 5.582102 48 H 3.436368 5.706806 5.403094 10.241337 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036083 9.076929 9.030518 7.921766 6.711709 27 C 8.697504 9.604557 9.358083 8.135720 7.051854 28 C 10.080746 10.987742 10.716414 9.471841 8.412639 29 C 10.846383 11.853059 11.707766 10.517477 9.376832 30 C 10.332220 11.439079 11.456817 10.361081 9.131164 31 C 8.978942 10.109829 10.189426 9.146402 7.884623 32 H 7.953398 8.405622 8.137997 7.374226 6.863403 33 H 9.106145 10.073640 10.139034 9.241102 8.182297 34 H 5.102326 5.998084 5.845658 4.729275 3.534900 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932168 4.252798 5.275735 5.289113 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246781 9.039200 8.661639 7.387511 6.404977 42 H 11.923426 12.918989 12.744601 11.533594 10.414959 43 H 11.065213 12.224270 12.324732 11.274526 10.011887 44 H 7.094911 8.253655 8.566949 7.790847 6.554483 45 H 5.426255 6.526760 6.825528 6.107168 4.917451 46 H 6.440460 7.428089 7.307349 6.150498 4.919904 47 H 6.779514 7.936380 8.091956 7.127335 5.814935 48 H 7.831840 8.934885 8.934865 7.822091 6.539880 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194578 7.204487 33 H 3.176298 3.711919 4.125838 4.112278 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340563 9.143426 10.514073 11.166310 10.527651 38 H 10.055265 10.628571 12.014134 12.850199 12.390109 39 H 8.143798 8.172691 9.454046 10.591836 10.577459 40 H 5.892824 6.116296 7.454054 8.466901 8.313155 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993953 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861265 8.764085 8.543511 5.214778 5.207965 37 H 9.150610 8.408795 9.278401 5.630678 6.818239 38 H 11.044606 9.160870 10.911472 7.021571 8.942623 39 H 9.440488 7.427991 9.520411 5.018695 8.083992 40 H 7.126383 6.498627 7.599719 2.751424 5.630538 41 H 3.369672 5.279329 4.275073 3.172779 4.523959 42 H 3.390752 7.975450 4.879345 6.933501 6.066877 43 H 2.136528 7.992427 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672529 3.645167 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312117 0.000000 38 H 4.712109 2.456400 0.000000 39 H 6.303042 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803410 10.084939 7.322886 5.424663 42 H 11.096203 12.249349 13.921517 11.566319 9.484678 43 H 9.735218 11.177709 13.144226 11.542896 9.235256 44 H 6.029993 7.106916 9.060894 8.306003 6.113337 45 H 4.832896 5.529014 7.345020 6.678313 4.606751 46 H 5.806810 6.876038 8.452960 6.377218 4.041439 47 H 5.372151 6.964946 8.865018 7.546033 5.158688 48 H 6.702961 8.111827 9.923884 8.087064 5.702577 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053972 4.766584 4.410882 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524843649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000013 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3123 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3135 1508. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000036 0.000000778 0.000000426 2 9 0.000000334 0.000001142 0.000000693 3 9 -0.000000511 0.000000268 -0.000000155 4 8 -0.000000137 -0.000000076 -0.000000118 5 7 0.000000737 -0.000000350 0.000000433 6 7 0.000000683 -0.000000499 0.000000074 7 7 0.000001336 -0.000000575 0.000000418 8 7 -0.000000143 0.000000096 -0.000000123 9 7 -0.000000404 -0.000002096 -0.000001195 10 6 0.000001034 -0.000000791 0.000000104 11 6 0.000000871 -0.000000206 0.000000500 12 6 0.000000599 0.000000268 0.000000354 13 6 -0.000000021 0.000000316 0.000000194 14 6 -0.000000203 0.000000677 0.000000195 15 6 -0.000000731 0.000000868 0.000000019 16 6 -0.000000172 0.000000458 0.000000195 17 6 -0.000000075 0.000000350 0.000000149 18 6 -0.000000146 0.000000008 -0.000000120 19 6 -0.000000373 -0.000001729 -0.000001013 20 6 -0.000000162 -0.000000469 -0.000000337 21 6 -0.000000041 -0.000000624 -0.000000262 22 6 -0.000000080 -0.000001049 -0.000000507 23 6 -0.000000231 -0.000001350 -0.000000746 24 6 -0.000000450 -0.000001159 -0.000000760 25 6 -0.000000412 -0.000000713 -0.000000597 26 6 -0.000000044 0.000000519 0.000000211 27 6 -0.000000250 0.000000296 0.000000013 28 6 -0.000000337 0.000000519 0.000000025 29 6 -0.000000149 0.000000872 0.000000332 30 6 0.000000052 0.000001092 0.000000571 31 6 0.000000082 0.000000933 0.000000448 32 1 0.000001088 -0.000001216 0.000000025 33 1 0.000000938 0.000000213 0.000000550 34 1 -0.000000182 -0.000000151 -0.000000168 35 1 -0.000000037 0.000000990 0.000000433 36 1 0.000000039 0.000000366 0.000000171 37 1 0.000000178 -0.000000432 -0.000000095 38 1 0.000000057 -0.000001161 -0.000000491 39 1 -0.000000634 -0.000001365 -0.000000990 40 1 -0.000000532 -0.000000619 -0.000000570 41 1 -0.000000379 -0.000000003 -0.000000191 42 1 -0.000000212 0.000001014 0.000000356 43 1 0.000000183 0.000001408 0.000000746 44 1 0.000000686 0.000000483 0.000000622 45 1 0.000000582 0.000000064 0.000000311 46 1 -0.000000854 0.000000545 -0.000000209 47 1 -0.000000854 0.000001083 0.000000032 48 1 -0.000000758 0.000001011 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000031 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= -3.73D-11 DEPred=-8.40D-12 R= 4.44D+00 Trust test= 4.44D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.82243238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.789217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090260 6 7 0 2.126698 10.941880 5.936929 7 7 0 2.679305 12.653603 4.564463 8 7 0 -0.489482 7.380063 6.492418 9 7 0 3.766430 4.199191 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457618 12.233499 4.281784 12 6 0 -0.109580 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370228 7.119803 3.456186 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819964 5.786411 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265796 5.345152 9.011982 25 6 0 1.325331 5.920521 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886353 6.081052 33 1 0 0.798227 12.634424 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980023 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020746 6.775661 10.485742 38 1 0 0.630749 5.739043 11.979690 39 1 0 3.190677 4.948094 8.607399 40 1 0 1.513774 5.969367 7.105201 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609921 2.853082 0.000000 6 N 5.940216 5.185097 6.193193 3.086294 1.350519 7 N 7.633311 5.323911 5.678403 4.517541 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180067 10 C 7.220188 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829008 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747995 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055294 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764583 10.225696 11.202767 6.762264 8.013314 24 C 6.297177 9.316242 9.897187 5.605873 7.153520 25 C 4.981851 7.996982 8.961043 4.468041 6.129966 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106990 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746778 11.359944 6.573353 7.305109 38 H 6.769946 10.822344 12.672207 7.978553 8.813852 39 H 7.122434 9.754828 9.733823 5.794085 7.481613 40 H 4.926479 7.376921 7.951164 3.621226 5.634030 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160255 3.362021 2.072115 45 H 3.497722 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631255 5.190633 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203509 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130079 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558009 8.809344 3.732674 4.832399 7.739396 22 C 7.283204 9.534990 4.877865 3.510335 8.358314 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387383 8.565330 4.252131 3.510752 7.376161 25 C 5.554346 7.757598 2.871243 4.833405 6.675296 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481053 5.080226 6.530860 12.820560 5.633211 29 C 6.173689 5.529227 7.207712 13.914083 6.303713 30 C 5.914338 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687437 1.081956 33 H 3.232378 2.149389 6.170390 12.301044 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924990 9.127000 4.073595 5.635910 8.128629 38 H 8.113097 10.343758 5.835925 3.493380 9.155657 39 H 6.647476 8.716749 4.891951 3.494457 7.518395 40 H 5.144553 7.245194 2.525590 5.647239 6.243952 41 H 4.187501 4.578687 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711350 6.091835 7.452587 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978412 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932918 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672451 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971872 8.927514 8.919752 9.263271 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270439 7.492064 7.594614 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395072 6.839676 6.597507 6.598949 6.872912 25 C 7.416413 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131756 5.747488 5.876878 4.951727 5.671580 37 H 8.626666 6.565146 6.820542 6.312863 7.046646 38 H 10.105416 8.352803 8.556155 8.275195 8.863438 39 H 8.648211 7.296802 6.938592 7.074615 7.214788 40 H 6.871258 5.155274 4.626785 4.613645 4.791272 41 H 4.049902 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076873 8.932386 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706803 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697512 9.604563 9.358080 8.135707 7.051840 28 C 10.080754 10.987748 10.716411 9.471828 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953402 8.405617 8.137959 7.374158 6.863341 33 H 9.106164 10.073651 10.139019 9.241062 8.182260 34 H 5.102334 5.998090 5.845656 4.729262 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923434 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224277 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790831 6.554467 45 H 5.426275 6.526776 6.825525 6.107149 4.917430 46 H 6.440459 7.428091 7.307357 6.150512 4.919917 47 H 6.779507 7.936377 8.091963 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194595 7.204502 33 H 3.176285 3.711895 4.125814 4.112262 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340581 9.143443 10.514089 11.166327 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172670 9.454024 10.591815 10.577440 40 H 5.892801 6.116271 7.454031 8.466880 8.313135 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150629 8.408825 9.278444 5.630694 6.818245 38 H 11.044618 9.160883 10.911497 7.021582 8.942627 39 H 9.440469 7.427896 9.520350 5.018676 8.083987 40 H 7.126363 6.498540 7.599659 2.751393 5.630533 41 H 3.369672 5.279338 4.275047 3.172778 4.523959 42 H 3.390752 7.975469 4.879329 6.933501 6.066878 43 H 2.136528 7.992443 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272328 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061888 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084950 7.322863 5.424636 42 H 11.096204 12.249366 13.921528 11.566299 9.484657 43 H 9.735222 11.177728 13.144239 11.542878 9.235237 44 H 6.030008 7.106954 9.060918 8.305974 6.113305 45 H 4.832906 5.529051 7.345044 6.678282 4.606713 46 H 5.806806 6.876033 8.452959 6.377236 4.041461 47 H 5.372143 6.964931 8.865009 7.546056 5.158716 48 H 6.702957 8.111825 9.923884 8.087077 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528067654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2275 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2818 2697. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000047 0.000000819 0.000000320 2 9 0.000000305 0.000001140 0.000000711 3 9 -0.000000532 0.000000284 -0.000000153 4 8 -0.000000193 -0.000000059 -0.000000124 5 7 0.000000819 -0.000000023 0.000000254 6 7 0.000000886 -0.000000719 0.000000182 7 7 0.000000942 -0.000000538 0.000000276 8 7 -0.000000282 0.000000075 -0.000000022 9 7 -0.000000394 -0.000002105 -0.000001181 10 6 0.000001000 -0.000000905 0.000000239 11 6 0.000001006 -0.000000106 0.000000403 12 6 0.000000471 0.000000133 0.000000402 13 6 0.000000068 0.000000335 0.000000136 14 6 -0.000000209 0.000000707 0.000000217 15 6 -0.000000676 0.000000814 -0.000000001 16 6 -0.000000050 0.000000500 0.000000129 17 6 0.000000036 0.000000322 0.000000160 18 6 -0.000000105 -0.000000026 -0.000000076 19 6 -0.000000339 -0.000001765 -0.000000990 20 6 -0.000000199 -0.000000461 -0.000000272 21 6 0.000000012 -0.000000610 -0.000000313 22 6 -0.000000038 -0.000001036 -0.000000530 23 6 -0.000000350 -0.000001281 -0.000000781 24 6 -0.000000481 -0.000001167 -0.000000806 25 6 -0.000000395 -0.000000773 -0.000000539 26 6 -0.000000051 0.000000534 0.000000234 27 6 -0.000000265 0.000000326 -0.000000004 28 6 -0.000000284 0.000000460 0.000000093 29 6 -0.000000181 0.000000898 0.000000311 30 6 0.000000059 0.000001108 0.000000500 31 6 0.000000144 0.000000901 0.000000521 32 1 0.000001124 -0.000001200 0.000000047 33 1 0.000001003 0.000000144 0.000000650 34 1 -0.000000187 -0.000000146 -0.000000168 35 1 -0.000000058 0.000000981 0.000000425 36 1 0.000000064 0.000000348 0.000000212 37 1 0.000000169 -0.000000391 -0.000000099 38 1 0.000000078 -0.000001150 -0.000000501 39 1 -0.000000649 -0.000001387 -0.000000978 40 1 -0.000000556 -0.000000627 -0.000000593 41 1 -0.000000379 0.000000010 -0.000000218 42 1 -0.000000210 0.000001013 0.000000353 43 1 0.000000174 0.000001408 0.000000750 44 1 0.000000689 0.000000492 0.000000568 45 1 0.000000575 0.000000067 0.000000366 46 1 -0.000000884 0.000000551 -0.000000222 47 1 -0.000000870 0.000001087 0.000000042 48 1 -0.000000760 0.000001020 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000027 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= 2.55D-11 DEPred=-7.79D-12 R=-3.27D+00 Trust test=-3.27D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.26362898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. 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 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.251172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343755 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090258 6 7 0 2.126700 10.941887 5.936918 7 7 0 2.679283 12.653626 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971753 10 6 0 3.039804 11.829203 5.581819 11 6 0 1.457599 12.233514 4.281789 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277724 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681219 11.261765 20 6 0 0.123520 6.433291 8.681887 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819974 5.786431 10.912738 23 6 0 2.016239 5.273100 10.389649 24 6 0 2.265780 5.345117 9.011978 25 6 0 1.325318 5.920491 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081037 33 1 0 0.798200 12.634441 3.524737 34 1 0 0.897262 7.979434 5.330464 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070149 8.961173 37 1 0 -1.020722 6.775709 10.485748 38 1 0 0.630769 5.739082 11.979696 39 1 0 3.190650 4.948036 8.607393 40 1 0 1.513751 5.969317 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087654 4.836917 45 1 0 -0.251066 10.115326 6.147008 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447375 3.883064 5.609918 2.853086 0.000000 6 N 5.940215 5.185092 6.193179 3.086292 1.350519 7 N 7.633303 5.323901 5.678408 4.517552 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139703 9.010132 10.180084 10 C 7.220185 5.842963 6.181296 4.074880 2.083277 11 C 6.595761 4.016524 5.282764 3.829020 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240494 7.975552 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623372 6.957531 7.966083 23 C 6.764583 10.225697 11.202770 6.762266 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468053 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008384 6.917916 6.820388 4.797005 3.125481 33 H 6.775796 3.409984 5.107014 4.323308 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746761 11.359933 6.573339 7.305080 38 H 6.769947 10.822333 12.672199 7.978543 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481659 40 H 4.926476 7.376936 7.951183 3.621251 5.634079 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150119 2.316543 6.160257 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572772 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196310 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087324 12 C 2.435166 3.603377 3.376510 10.048977 3.474087 13 C 3.297621 4.423126 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040683 8.045466 2.306748 7.760499 7.356301 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387423 8.565377 4.252132 3.510752 7.376210 25 C 5.554385 7.757641 2.871245 4.833405 6.675341 26 C 4.022034 4.382244 4.426713 11.344538 4.658217 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173677 5.529224 7.207713 13.914087 6.303702 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933556 3.350827 7.717498 8.209984 37 H 6.924966 9.126969 4.073591 5.635911 8.128603 38 H 8.113085 10.343743 5.835922 3.493380 9.155646 39 H 6.647531 8.716817 4.891954 3.494457 7.518464 40 H 5.144611 7.245259 2.525594 5.647240 6.244019 41 H 4.187490 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684663 47 H 6.643143 7.932921 3.470416 10.546626 7.753332 48 H 6.086297 6.954977 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885111 23 C 9.277144 7.683348 7.628590 7.543234 7.934185 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416448 5.641253 5.342357 5.236998 5.562461 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753824 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770057 4.655052 29 C 4.715409 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131747 5.747480 5.876875 4.951728 5.671583 37 H 8.626634 6.565119 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648266 7.296829 6.938609 7.074618 7.214777 40 H 6.871313 5.155306 4.626806 4.613649 4.791258 41 H 4.049915 3.829037 2.726348 3.862651 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788826 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779102 7.959118 7.076885 8.932423 7.177196 33 H 5.731346 7.622689 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030517 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846384 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439081 11.456816 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884621 32 H 7.953400 8.405623 8.137991 7.374215 6.863392 33 H 9.106149 10.073643 10.139032 9.241096 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246782 9.039202 8.661638 7.387509 6.404974 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790845 6.554480 45 H 5.426259 6.526764 6.825528 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150501 4.919906 47 H 6.779512 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433245 7.194581 7.204490 33 H 3.176296 3.711915 4.125835 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454042 10.591832 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764085 8.543514 5.214778 5.207965 37 H 9.150614 8.408802 9.278409 5.630681 6.818240 38 H 11.044608 9.160875 10.911477 7.021573 8.942624 39 H 9.440484 7.427975 9.520400 5.018692 8.083991 40 H 7.126380 6.498611 7.599708 2.751418 5.630537 41 H 3.369672 5.279331 4.275069 3.172779 4.523959 42 H 3.390752 7.975453 4.879343 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672530 3.645166 2.555726 45 H 4.109714 4.603861 3.784601 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645036 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511968 48 H 3.061890 7.887106 5.750250 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803413 10.084942 7.322882 5.424658 42 H 11.096203 12.249353 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144229 11.542893 9.235252 44 H 6.029996 7.106923 9.060899 8.305998 6.113331 45 H 4.832898 5.529021 7.345025 6.678307 4.606744 46 H 5.806809 6.876036 8.452960 6.377221 4.041443 47 H 5.372149 6.964943 8.865016 7.546038 5.158693 48 H 6.702960 8.111826 9.923883 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494477 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525176747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1332 709. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000781 0.000000399 2 9 0.000000333 0.000001143 0.000000693 3 9 -0.000000514 0.000000270 -0.000000155 4 8 -0.000000152 -0.000000071 -0.000000122 5 7 0.000000758 -0.000000250 0.000000364 6 7 0.000000727 -0.000000533 0.000000120 7 7 0.000001218 -0.000000546 0.000000325 8 7 -0.000000159 0.000000092 -0.000000104 9 7 -0.000000358 -0.000002126 -0.000001152 10 6 0.000001023 -0.000000855 0.000000168 11 6 0.000000915 -0.000000193 0.000000499 12 6 0.000000567 0.000000227 0.000000357 13 6 -0.000000004 0.000000325 0.000000183 14 6 -0.000000197 0.000000681 0.000000196 15 6 -0.000000722 0.000000858 0.000000018 16 6 -0.000000194 0.000000472 0.000000169 17 6 -0.000000049 0.000000344 0.000000143 18 6 -0.000000140 -0.000000001 -0.000000094 19 6 -0.000000567 -0.000001610 -0.000001189 20 6 -0.000000180 -0.000000457 -0.000000354 21 6 -0.000000007 -0.000000645 -0.000000216 22 6 0.000000041 -0.000001100 -0.000000551 23 6 -0.000000193 -0.000001371 -0.000000702 24 6 -0.000000471 -0.000001168 -0.000000633 25 6 -0.000000362 -0.000000746 -0.000000569 26 6 -0.000000036 0.000000516 0.000000218 27 6 -0.000000256 0.000000300 0.000000015 28 6 -0.000000328 0.000000507 0.000000036 29 6 -0.000000150 0.000000875 0.000000325 30 6 0.000000047 0.000001097 0.000000563 31 6 0.000000085 0.000000928 0.000000461 32 1 0.000001106 -0.000001207 0.000000032 33 1 0.000000969 0.000000189 0.000000585 34 1 -0.000000174 -0.000000153 -0.000000165 35 1 -0.000000040 0.000000989 0.000000435 36 1 0.000000034 0.000000360 0.000000186 37 1 0.000000156 -0.000000429 -0.000000097 38 1 0.000000044 -0.000001160 -0.000000523 39 1 -0.000000657 -0.000001344 -0.000000994 40 1 -0.000000534 -0.000000609 -0.000000587 41 1 -0.000000382 -0.000000001 -0.000000196 42 1 -0.000000211 0.000001015 0.000000355 43 1 0.000000182 0.000001409 0.000000746 44 1 0.000000686 0.000000488 0.000000618 45 1 0.000000580 0.000000064 0.000000320 46 1 -0.000000861 0.000000548 -0.000000212 47 1 -0.000000857 0.000001083 0.000000034 48 1 -0.000000758 0.000001013 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000036 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 9.55D-12 DEPred=-5.25D-12 R=-1.82D+00 Trust test=-1.82D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.67778322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 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1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09002 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.153164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699717 2 9 0 -1.992311 10.817551 2.789944 3 9 0 2.392319 9.343743 -0.040619 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110684 11.215300 5.090258 6 7 0 2.126700 10.941880 5.936930 7 7 0 2.679311 12.653598 4.564459 8 7 0 -0.489483 7.380065 6.492420 9 7 0 3.766431 4.199194 11.971754 10 6 0 3.039816 11.829183 5.581827 11 6 0 1.457624 12.233495 4.281780 12 6 0 -0.109578 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370232 7.119806 3.456188 16 6 0 -1.475518 7.895927 5.810565 17 6 0 -2.183675 7.277716 8.054574 18 6 0 -0.864122 7.030264 7.772279 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110671 6.362355 10.063643 22 6 0 0.819957 5.786397 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265803 5.345168 9.011985 25 6 0 1.325338 5.920537 8.171775 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284081 1.975296 28 6 0 1.303897 9.708455 0.660223 29 6 0 0.340392 10.492295 0.044439 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998010 11.886349 6.081051 33 1 0 0.798235 12.634419 3.524719 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980027 4.144366 36 1 0 -2.733868 7.070137 8.961169 37 1 0 -1.020760 6.775634 10.485740 38 1 0 0.630736 5.739017 11.979687 39 1 0 3.190690 4.948122 8.607403 40 1 0 1.513787 5.969393 7.105206 41 1 0 1.961270 8.671025 2.422525 42 1 0 0.463671 10.805037 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941921 11.087662 4.836915 45 1 0 -0.251066 10.115331 6.147007 46 1 0 -0.490836 6.496993 3.635825 47 1 0 -2.265881 6.520288 3.637774 48 1 0 -1.371858 7.427843 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447387 3.883069 5.609921 2.853082 0.000000 6 N 5.940219 5.185097 6.193196 3.086296 1.350519 7 N 7.633316 5.323911 5.678401 4.517538 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180065 10 C 7.220191 5.842971 6.181307 4.074874 2.083277 11 C 6.595777 4.016532 5.282751 3.829005 1.345632 12 C 4.088689 3.015227 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932420 4.269136 17 C 1.714591 6.346919 9.525772 4.976484 5.928282 18 C 2.543190 6.359246 8.774848 4.071426 5.348609 19 C 8.188744 11.582808 12.240490 7.975549 9.180422 20 C 3.982807 7.642870 9.471024 4.747996 6.061509 21 C 4.699171 8.734760 10.828192 6.070659 7.055306 22 C 6.073734 9.959973 11.623380 6.957540 7.966099 23 C 6.764584 10.225696 11.202767 6.762264 8.013314 24 C 6.297178 9.316239 9.897183 5.605869 7.153509 25 C 4.981852 7.996978 8.961038 4.468035 6.129955 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714081 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008387 6.917924 6.820406 4.797002 3.125481 33 H 6.775817 3.409993 5.106984 4.323289 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040247 6.851782 37 H 4.423350 8.746787 11.359952 6.573363 7.305129 38 H 6.769945 10.822350 12.672213 7.978560 8.813867 39 H 7.122434 9.754821 9.733815 5.794076 7.481594 40 H 4.926480 7.376913 7.951155 3.621213 5.634008 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150138 2.316543 6.160256 3.362021 2.072115 45 H 3.497726 3.846417 6.772706 2.720715 2.044752 46 H 4.208342 4.651577 5.471089 2.631256 5.190632 47 H 3.463404 4.388636 6.572770 3.946067 5.962721 48 H 4.611385 3.467148 4.882057 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447359 0.000000 9 N 9.196284 11.292777 7.632421 0.000000 10 C 1.321811 1.358183 5.751502 9.978771 0.000000 11 C 2.203509 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474086 13 C 3.297625 4.423121 2.970253 10.011172 4.295849 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743767 6.946216 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040683 8.045474 2.306748 7.760500 7.356302 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263149 10.416505 6.486573 1.163234 9.130076 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558022 8.809357 3.732675 4.832399 7.739409 22 C 7.283214 9.535001 4.877866 3.510335 8.358325 23 C 7.209290 9.425715 5.089825 2.592202 8.194201 24 C 6.387371 8.565315 4.252130 3.510752 7.376146 25 C 5.554333 7.757583 2.871242 4.833405 6.675280 26 C 4.022044 4.382242 4.426712 11.344535 4.658224 27 C 4.395707 4.503180 5.181386 11.507768 4.786477 28 C 5.481056 5.080225 6.530860 12.820560 5.633213 29 C 6.173691 5.529227 7.207712 13.914083 6.303715 30 C 5.914340 5.426695 6.690327 13.789428 6.206298 31 C 4.907502 4.872136 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687434 1.081956 33 H 3.232378 2.149389 6.170389 12.301042 3.147187 34 H 3.264262 5.060659 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910973 8.933567 3.350827 7.717501 8.209988 37 H 6.925012 9.127024 4.073597 5.635910 8.128653 38 H 8.113114 10.343776 5.835926 3.493380 9.155676 39 H 6.647454 8.716723 4.891950 3.494457 7.518369 40 H 5.144528 7.245167 2.525587 5.647239 6.243924 41 H 4.187504 4.578684 4.923089 10.697834 4.595477 42 H 7.121476 6.255965 8.280706 14.914972 7.129208 43 H 6.711352 6.091836 7.452588 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526081 4.187406 2.767279 9.223266 3.753214 46 H 5.648327 6.986843 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546634 7.753330 48 H 6.086303 6.954972 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214761 4.789602 4.817591 3.915574 4.672449 18 C 6.681893 4.387864 4.269908 3.670713 4.346585 19 C 10.396054 8.971871 8.927514 8.919752 9.263272 20 C 7.401562 5.369090 5.282514 4.933461 5.478187 21 C 8.388073 6.412007 6.528088 6.146235 6.768950 22 C 9.270449 7.492072 7.594619 7.344523 7.885111 23 C 9.277126 7.683344 7.628588 7.543235 7.934192 24 C 8.395060 6.839668 6.597502 6.598949 6.872915 25 C 7.416401 5.641227 5.342341 5.236995 5.562473 26 C 3.319586 2.518513 1.525002 2.538038 2.997855 27 C 3.753812 3.588187 2.534659 3.622758 3.664213 28 C 4.417594 4.729976 3.809727 4.770056 4.655050 29 C 4.715405 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081053 2.858480 3.602579 4.874222 5.926036 34 H 4.417099 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131762 5.747492 5.876879 4.951727 5.671577 37 H 8.626688 6.565163 6.820551 6.312866 7.046644 38 H 10.105432 8.352815 8.556162 8.275197 8.863436 39 H 8.648190 7.296789 6.938584 7.074614 7.214793 40 H 6.871234 5.155258 4.626774 4.613643 4.791278 41 H 4.049899 3.829037 2.726348 3.862650 3.817544 42 H 5.548066 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716418 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092718 4.227578 2.788825 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171189 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616156 11.491182 7.769879 32 H 6.779096 7.959116 7.076874 8.932383 7.177176 33 H 5.731349 7.622706 7.225770 11.308410 8.093553 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741355 2.729880 4.583012 2.163436 38 H 6.866340 5.069026 4.648033 2.675586 3.408045 39 H 6.187516 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035372 2.687914 4.592330 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379334 5.139161 5.008482 9.884913 6.130427 45 H 2.556997 3.927575 3.540478 8.132488 4.485904 46 H 2.766967 4.795891 4.187358 8.573601 5.083723 47 H 2.690367 4.482028 4.395353 9.436032 5.582104 48 H 3.436368 5.706801 5.403095 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036098 9.076940 9.030516 7.921750 6.711692 27 C 8.697517 9.604567 9.358080 8.135703 7.051835 28 C 10.080759 10.987753 10.716411 9.471824 8.412622 29 C 10.846396 11.853070 11.707764 10.517461 9.376816 30 C 10.332235 11.439090 11.456815 10.361066 9.131149 31 C 8.978957 10.109841 10.189425 9.146387 7.884608 32 H 7.953415 8.405629 8.137957 7.374142 6.863325 33 H 9.106175 10.073661 10.139018 9.241051 8.182249 34 H 5.102339 5.998094 5.845656 4.729258 3.534879 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932161 4.252795 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246792 9.039210 8.661635 7.387492 6.404957 42 H 11.923439 12.918999 12.744598 11.533578 10.414943 43 H 11.065228 12.224282 12.324731 11.274512 10.011873 44 H 7.094941 8.253678 8.566949 7.790824 6.554460 45 H 5.426286 6.526784 6.825526 6.107142 4.917422 46 H 6.440458 7.428090 7.307358 6.150516 4.919922 47 H 6.779503 7.936373 8.091963 7.127356 5.814957 48 H 7.831839 8.934887 8.934873 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194598 7.204504 33 H 3.176281 3.711890 4.125809 4.112257 3.624209 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340590 9.143451 10.514098 11.166336 10.527679 38 H 10.055284 10.628589 12.014152 12.850217 12.390128 39 H 8.143771 8.172662 9.454017 10.591808 10.577433 40 H 5.892791 6.116261 7.454022 8.466872 8.313126 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653333 4.731677 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926181 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044008 4.993935 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861271 8.764084 8.543535 5.214780 5.207965 37 H 9.150638 8.408849 9.278466 5.630702 6.818249 38 H 11.044625 9.160903 10.911513 7.021587 8.942629 39 H 9.440462 7.427868 9.520330 5.018668 8.083985 40 H 7.126354 6.498510 7.599637 2.751380 5.630530 41 H 3.369672 5.279340 4.275041 3.172778 4.523958 42 H 3.390752 7.975472 4.879325 6.933501 6.066878 43 H 2.136528 7.992445 4.119444 6.556798 4.579393 44 H 2.813769 5.156423 2.672538 3.645167 2.555729 45 H 4.109713 4.603858 3.784605 2.558796 3.023237 46 H 4.246722 7.427923 6.272324 2.645041 3.063049 47 H 4.425812 8.602357 6.839897 3.872952 2.511969 48 H 3.061887 7.887110 5.750238 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312096 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303053 4.960268 4.307108 0.000000 40 H 4.764327 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803433 10.084956 7.322855 5.424625 42 H 11.096205 12.249375 13.921535 11.566292 9.484649 43 H 9.735223 11.177737 13.144245 11.542871 9.235229 44 H 6.030013 7.106970 9.060930 8.305962 6.113291 45 H 4.832911 5.529069 7.345057 6.678269 4.606697 46 H 5.806804 6.876030 8.452957 6.377242 4.041469 47 H 5.372139 6.964924 8.865004 7.546064 5.158726 48 H 6.702955 8.111823 9.923882 8.087081 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771736 0.000000 46 H 3.494472 6.390173 6.053967 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528101790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1009. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2818 2697. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000041 0.000000811 0.000000331 2 9 0.000000295 0.000001143 0.000000715 3 9 -0.000000537 0.000000288 -0.000000150 4 8 -0.000000172 -0.000000063 -0.000000132 5 7 0.000000699 -0.000000130 0.000000283 6 7 0.000000920 -0.000000694 0.000000158 7 7 0.000001039 -0.000000587 0.000000395 8 7 -0.000000293 0.000000098 -0.000000090 9 7 -0.000000435 -0.000002076 -0.000001219 10 6 0.000001007 -0.000000809 0.000000152 11 6 0.000001075 -0.000000085 0.000000429 12 6 0.000000460 0.000000125 0.000000409 13 6 0.000000049 0.000000347 0.000000131 14 6 -0.000000216 0.000000726 0.000000236 15 6 -0.000000669 0.000000810 0.000000002 16 6 -0.000000002 0.000000473 0.000000139 17 6 -0.000000007 0.000000321 0.000000174 18 6 -0.000000131 -0.000000018 -0.000000067 19 6 -0.000000192 -0.000001860 -0.000000856 20 6 -0.000000181 -0.000000477 -0.000000233 21 6 -0.000000027 -0.000000588 -0.000000341 22 6 -0.000000117 -0.000001000 -0.000000508 23 6 -0.000000365 -0.000001273 -0.000000786 24 6 -0.000000471 -0.000001163 -0.000000905 25 6 -0.000000416 -0.000000759 -0.000000574 26 6 -0.000000064 0.000000540 0.000000238 27 6 -0.000000258 0.000000328 -0.000000016 28 6 -0.000000281 0.000000458 0.000000096 29 6 -0.000000187 0.000000902 0.000000315 30 6 0.000000070 0.000001105 0.000000485 31 6 0.000000154 0.000000898 0.000000523 32 1 0.000001084 -0.000001208 0.000000029 33 1 0.000000955 0.000000160 0.000000606 34 1 -0.000000190 -0.000000153 -0.000000154 35 1 -0.000000058 0.000000976 0.000000422 36 1 0.000000083 0.000000352 0.000000202 37 1 0.000000186 -0.000000387 -0.000000104 38 1 0.000000085 -0.000001147 -0.000000475 39 1 -0.000000631 -0.000001403 -0.000000980 40 1 -0.000000563 -0.000000631 -0.000000586 41 1 -0.000000371 0.000000008 -0.000000217 42 1 -0.000000210 0.000001012 0.000000356 43 1 0.000000173 0.000001407 0.000000753 44 1 0.000000689 0.000000499 0.000000555 45 1 0.000000580 0.000000065 0.000000368 46 1 -0.000000886 0.000000550 -0.000000223 47 1 -0.000000872 0.000001088 0.000000043 48 1 -0.000000760 0.000001023 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000034 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= -6.46D-11 DEPred=-1.15D-11 R= 5.60D+00 Trust test= 5.60D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.42013801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 -0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00001 0.00001 2.58366 D16 0.54527 0.00000 0.00000 0.00001 0.00001 0.54528 D17 1.55609 0.00000 0.00000 0.00001 0.00001 1.55611 D18 -0.59005 0.00000 0.00000 0.00002 0.00002 -0.59003 D19 -2.62843 0.00000 0.00000 0.00002 0.00002 -2.62841 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 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0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.057357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979816 6.699717 2 9 0 -1.992311 10.817544 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936918 7 7 0 2.679285 12.653625 4.564464 8 7 0 -0.489480 7.380059 6.492418 9 7 0 3.766422 4.199175 11.971753 10 6 0 3.039805 11.829201 5.581820 11 6 0 1.457600 12.233513 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981144 4.681221 11.261765 20 6 0 0.123520 6.433291 8.681887 21 6 0 -0.110652 6.362392 10.063648 22 6 0 0.819973 5.786430 10.912738 23 6 0 2.016239 5.273101 10.389649 24 6 0 2.265781 5.345120 9.011979 25 6 0 1.325319 5.920493 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436038 2.100111 32 1 0 3.998002 11.886371 6.081038 33 1 0 0.798201 12.634440 3.524737 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210775 8.980018 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020724 6.775706 10.485747 38 1 0 0.630767 5.739080 11.979696 39 1 0 3.190652 4.948041 8.607393 40 1 0 1.513753 5.969321 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941928 11.087654 4.836917 45 1 0 -0.251066 10.115327 6.147008 46 1 0 -0.490824 6.496988 3.635827 47 1 0 -2.265869 6.520279 3.637770 48 1 0 -1.371844 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883065 5.609919 2.853086 0.000000 6 N 5.940216 5.185092 6.193180 3.086292 1.350519 7 N 7.633304 5.323902 5.678409 4.517552 2.192204 8 N 2.556038 5.270970 7.405500 2.759833 4.385849 9 N 9.349135 12.699270 13.139703 9.010132 10.180082 10 C 7.220186 5.842964 6.181297 4.074879 2.083277 11 C 6.595762 4.016524 5.282764 3.829020 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240494 7.975552 9.180437 20 C 3.982807 7.642868 9.471026 4.747996 6.061513 21 C 4.699172 8.734747 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202770 6.762266 8.013326 24 C 6.297176 9.316250 9.897198 5.605884 7.153548 25 C 4.981850 7.996989 8.961053 4.468053 6.129994 26 C 5.268144 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844373 3.617332 2.353043 4.949958 5.155224 30 C 6.932237 2.343675 3.610296 4.800116 4.714077 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917916 6.820389 4.797005 3.125481 33 H 6.775797 3.409985 5.107013 4.323308 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251785 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746762 11.359933 6.573340 7.305082 38 H 6.769947 10.822334 12.672199 7.978544 8.813837 39 H 7.122432 9.754840 9.733841 5.794102 7.481655 40 H 4.926476 7.376935 7.951182 3.621249 5.634075 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150121 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447370 0.000000 9 N 9.196307 11.292809 7.632421 0.000000 10 C 1.321811 1.358183 5.751514 9.978804 0.000000 11 C 2.203509 1.322465 5.677502 11.358556 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423126 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040683 8.045467 2.306748 7.760499 7.356301 18 C 5.254933 7.380242 1.378678 6.862403 6.562661 19 C 8.263171 10.416535 6.486573 1.163234 9.130107 20 C 5.645796 7.885282 2.462908 5.393072 6.872480 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534988 4.877864 3.510335 8.358315 23 C 7.209309 9.425739 5.089825 2.592202 8.194227 24 C 6.387420 8.565374 4.252132 3.510752 7.376206 25 C 5.554382 7.757638 2.871245 4.833405 6.675338 26 C 4.022034 4.382244 4.426713 11.344538 4.658218 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481041 5.080229 6.530861 12.820565 5.633202 29 C 6.173677 5.529225 7.207713 13.914087 6.303703 30 C 5.914329 5.426689 6.690327 13.789431 6.206287 31 C 4.907493 4.872132 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372879 9.687474 1.081956 33 H 3.232378 2.149389 6.170395 12.301062 3.147187 34 H 3.264265 5.060674 1.905897 8.162669 4.412978 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933557 3.350827 7.717498 8.209985 37 H 6.924968 9.126971 4.073591 5.635911 8.128605 38 H 8.113086 10.343743 5.835922 3.493380 9.155647 39 H 6.647526 8.716812 4.891953 3.494457 7.518459 40 H 5.144607 7.245254 2.525593 5.647240 6.244014 41 H 4.187490 4.578697 4.923092 10.697839 4.595473 42 H 7.121461 6.255962 8.280707 14.914976 7.129195 43 H 6.711342 6.091826 7.452587 14.704127 6.973315 44 H 3.263087 3.954704 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986855 2.989971 9.638037 6.684663 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396075 8.971876 8.927517 8.919751 9.263266 20 C 7.401568 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411984 6.528075 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344520 7.885112 23 C 9.277142 7.683347 7.628590 7.543234 7.934186 24 C 8.395107 6.839691 6.597516 6.598951 6.872905 25 C 7.416446 5.641251 5.342357 5.236998 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753824 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675128 3.114060 2.564708 3.127963 3.614696 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081054 2.858479 3.602588 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626636 6.565120 6.820527 6.312858 7.046650 38 H 10.105399 8.352787 8.556146 8.275192 8.863439 39 H 8.648262 7.296827 6.938607 7.074618 7.214778 40 H 6.871309 5.155303 4.626804 4.613649 4.791260 41 H 4.049915 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.223000 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944613 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992589 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616154 11.491184 7.769878 32 H 6.779102 7.959118 7.076884 8.932420 7.177194 33 H 5.731347 7.622690 7.225766 11.308428 8.093556 34 H 2.422300 4.171969 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521970 8.787877 8.672031 13.626737 9.876211 44 H 3.379327 5.139146 5.008474 9.884915 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482035 4.395355 9.436026 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030517 7.921763 6.711706 27 C 8.697507 9.604559 9.358083 8.135717 7.051851 28 C 10.080748 10.987744 10.716413 9.471839 8.412636 29 C 10.846385 11.853061 11.707766 10.517474 9.376829 30 C 10.332223 11.439081 11.456816 10.361078 9.131162 31 C 8.978945 10.109831 10.189426 9.146400 7.884621 32 H 7.953400 8.405623 8.137989 7.374210 6.863388 33 H 9.106149 10.073643 10.139031 9.241093 8.182289 34 H 5.102328 5.998086 5.845658 4.729272 3.534896 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289115 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246783 9.039202 8.661638 7.387508 6.404974 42 H 11.923428 12.918991 12.744600 11.533591 10.414956 43 H 11.065215 12.224272 12.324732 11.274523 10.011885 44 H 7.094916 8.253659 8.566949 7.790843 6.554479 45 H 5.426260 6.526764 6.825527 6.107164 4.917446 46 H 6.440460 7.428090 7.307351 6.150502 4.919908 47 H 6.779513 7.936379 8.091958 7.127340 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626023 5.614250 6.433246 7.194582 7.204490 33 H 3.176296 3.711915 4.125834 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514077 11.166314 10.527656 38 H 10.055269 10.628574 12.014137 12.850202 12.390112 39 H 8.143794 8.172687 9.454041 10.591831 10.577455 40 H 5.892819 6.116290 7.454049 8.466896 8.313150 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653338 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044017 4.993950 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861267 8.764085 8.543515 5.214778 5.207965 37 H 9.150614 8.408804 9.278411 5.630682 6.818240 38 H 11.044609 9.160875 10.911478 7.021574 8.942624 39 H 9.440483 7.427969 9.520397 5.018691 8.083991 40 H 7.126378 6.498606 7.599705 2.751416 5.630537 41 H 3.369672 5.279331 4.275068 3.172779 4.523959 42 H 3.390752 7.975454 4.879343 6.933501 6.066877 43 H 2.136528 7.992430 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672530 3.645167 2.555726 45 H 4.109714 4.603861 3.784601 2.558796 3.023241 46 H 4.246725 7.427925 6.272340 2.645037 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511967 48 H 3.061889 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322881 5.424657 42 H 11.096203 12.249354 13.921520 11.566315 9.484673 43 H 9.735219 11.177714 13.144229 11.542892 9.235251 44 H 6.029998 7.106925 9.060900 8.305996 6.113329 45 H 4.832899 5.529023 7.345026 6.678305 4.606742 46 H 5.806809 6.876037 8.452960 6.377223 4.041445 47 H 5.372149 6.964942 8.865016 7.546040 5.158695 48 H 6.702960 8.111826 9.923884 8.087068 5.702581 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494477 6.390178 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525189007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000018 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2863 2404. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3530. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2612 448. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 0.000000798 0.000000413 2 9 0.000000346 0.000001138 0.000000685 3 9 -0.000000499 0.000000263 -0.000000164 4 8 -0.000000167 -0.000000071 -0.000000105 5 7 0.000000951 -0.000000282 0.000000482 6 7 0.000000531 -0.000000463 -0.000000042 7 7 0.000001354 -0.000000430 0.000000277 8 7 -0.000000194 0.000000081 -0.000000025 9 7 -0.000000419 -0.000002089 -0.000001208 10 6 0.000001023 -0.000000963 0.000000267 11 6 0.000000650 -0.000000352 0.000000515 12 6 0.000000665 0.000000338 0.000000362 13 6 -0.000000010 0.000000329 0.000000186 14 6 -0.000000201 0.000000671 0.000000156 15 6 -0.000000733 0.000000867 0.000000011 16 6 -0.000000104 0.000000438 0.000000236 17 6 -0.000000011 0.000000336 0.000000155 18 6 -0.000000081 0.000000019 -0.000000219 19 6 -0.000000288 -0.000001778 -0.000000936 20 6 -0.000000188 -0.000000458 -0.000000366 21 6 -0.000000021 -0.000000631 -0.000000283 22 6 -0.000000120 -0.000001033 -0.000000489 23 6 -0.000000285 -0.000001316 -0.000000802 24 6 -0.000000455 -0.000001145 -0.000000807 25 6 -0.000000434 -0.000000706 -0.000000576 26 6 -0.000000037 0.000000511 0.000000203 27 6 -0.000000277 0.000000301 0.000000042 28 6 -0.000000335 0.000000515 0.000000034 29 6 -0.000000149 0.000000877 0.000000319 30 6 0.000000034 0.000001097 0.000000590 31 6 0.000000096 0.000000914 0.000000460 32 1 0.000001148 -0.000001194 0.000000042 33 1 0.000000984 0.000000217 0.000000570 34 1 -0.000000177 -0.000000145 -0.000000184 35 1 -0.000000044 0.000000993 0.000000434 36 1 0.000000018 0.000000361 0.000000183 37 1 0.000000169 -0.000000444 -0.000000087 38 1 0.000000060 -0.000001176 -0.000000488 39 1 -0.000000623 -0.000001361 -0.000000981 40 1 -0.000000522 -0.000000617 -0.000000556 41 1 -0.000000384 -0.000000000 -0.000000196 42 1 -0.000000211 0.000001016 0.000000350 43 1 0.000000182 0.000001410 0.000000742 44 1 0.000000688 0.000000464 0.000000634 45 1 0.000000574 0.000000066 0.000000286 46 1 -0.000000855 0.000000547 -0.000000208 47 1 -0.000000857 0.000001080 0.000000032 48 1 -0.000000758 0.000001008 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000045 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= 7.55D-11 DEPred=-1.06D-11 R=-7.14D+00 Trust test=-7.14D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.83165416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 -0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 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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=-1.595851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965501 7.979808 6.699717 2 9 0 -1.992312 10.817553 2.789944 3 9 0 2.392316 9.343740 -0.040621 4 8 0 1.083736 8.428030 4.481592 5 7 0 1.110686 11.215298 5.090259 6 7 0 2.126700 10.941877 5.936933 7 7 0 2.679319 12.653590 4.564460 8 7 0 -0.489483 7.380067 6.492420 9 7 0 3.766434 4.199201 11.971756 10 6 0 3.039819 11.829176 5.581831 11 6 0 1.457631 12.233490 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053060 9.196332 4.183065 14 6 0 -1.352619 8.344862 4.380031 15 6 0 -1.370235 7.119808 3.456188 16 6 0 -1.475519 7.895927 5.810565 17 6 0 -2.183676 7.277713 8.054572 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981153 4.681242 11.261767 20 6 0 0.123519 6.433294 8.681887 21 6 0 -0.110675 6.362348 10.063642 22 6 0 0.819953 5.786391 10.912733 23 6 0 2.016245 5.273115 10.389651 24 6 0 2.265808 5.345180 9.011986 25 6 0 1.325342 5.920547 8.171777 26 6 0 0.072412 9.645730 2.731194 27 6 0 1.188933 9.284080 1.975295 28 6 0 1.303895 9.708454 0.660222 29 6 0 0.340390 10.492294 0.044439 30 6 0 -0.778142 10.860163 0.785751 31 6 0 -0.891004 10.436042 2.100111 32 1 0 3.998013 11.886341 6.081057 33 1 0 0.798245 12.634415 3.524716 34 1 0 0.897257 7.979437 5.330463 35 1 0 -2.210779 8.980029 4.144367 36 1 0 -2.733870 7.070132 8.961167 37 1 0 -1.020768 6.775618 10.485738 38 1 0 0.630729 5.739005 11.979685 39 1 0 3.190699 4.948142 8.607406 40 1 0 1.513795 5.969409 7.105208 41 1 0 1.961267 8.671023 2.422524 42 1 0 0.463669 10.805036 -0.986295 43 1 0 -1.564410 11.471550 0.356839 44 1 0 -0.941919 11.087665 4.836913 45 1 0 -0.251067 10.115332 6.147006 46 1 0 -0.490839 6.496994 3.635824 47 1 0 -2.265884 6.520291 3.637775 48 1 0 -1.371862 7.427845 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928104 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447389 3.883071 5.609923 2.853080 0.000000 6 N 5.940219 5.185099 6.193201 3.086295 1.350518 7 N 7.633319 5.323915 5.678402 4.517534 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385840 9 N 9.349136 12.699268 13.139698 9.010128 10.180060 10 C 7.220192 5.842974 6.181311 4.074872 2.083277 11 C 6.595781 4.016535 5.282749 3.829001 1.345632 12 C 4.088693 3.015227 5.833949 2.422634 1.446395 13 C 4.036803 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715502 3.808435 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346920 9.525772 4.976484 5.928284 18 C 2.543190 6.359247 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180417 20 C 3.982807 7.642870 9.471024 4.747996 6.061506 21 C 4.699170 8.734763 10.828194 6.070662 7.055309 22 C 6.073734 9.959975 11.623382 6.957543 7.966100 23 C 6.764584 10.225696 11.202767 6.762264 8.013309 24 C 6.297179 9.316236 9.897181 5.605866 7.153498 25 C 4.981853 7.996975 8.961035 4.468031 6.129944 26 C 5.268148 2.374805 3.627136 2.359971 3.017738 27 C 6.424999 3.624294 2.348533 2.650549 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844376 3.617332 2.353043 4.949958 5.155230 30 C 6.932242 2.343675 3.610296 4.800115 4.714084 31 C 5.611862 1.354363 4.068912 3.688246 3.681710 32 H 8.008387 6.917927 6.820411 4.797000 3.125481 33 H 6.775823 3.409997 5.106979 4.323285 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251776 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040247 6.851784 37 H 4.423349 8.746792 11.359957 6.573367 7.305138 38 H 6.769944 10.822354 12.672216 7.978563 8.813872 39 H 7.122435 9.754816 9.733810 5.794071 7.481579 40 H 4.926481 7.376908 7.951149 3.621205 5.633992 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877832 4.504662 2.597954 5.994367 6.124660 43 H 7.374783 2.555546 4.510125 5.769686 5.443075 44 H 4.150144 2.316542 6.160254 3.362021 2.072115 45 H 3.497729 3.846415 6.772707 2.720715 2.044752 46 H 4.208340 4.651576 5.471087 2.631256 5.190632 47 H 3.463401 4.388635 6.572769 3.946068 5.962720 48 H 4.611383 3.467147 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454152 6.447355 0.000000 9 N 9.196276 11.292766 7.632421 0.000000 10 C 1.321811 1.358183 5.751497 9.978759 0.000000 11 C 2.203508 1.322465 5.677490 11.358526 2.087324 12 C 2.435165 3.603377 3.376508 10.048968 3.474086 13 C 3.297625 4.423120 2.970253 10.011171 4.295848 14 C 4.612384 5.903870 2.477503 10.051144 5.733958 15 C 5.743767 6.946215 3.172092 10.364855 6.793017 16 C 4.719084 6.438230 1.305107 8.894050 5.992582 17 C 6.040682 8.045475 2.306748 7.760501 7.356301 18 C 5.254924 7.380235 1.378678 6.862404 6.562650 19 C 8.263141 10.416495 6.486574 1.163234 9.130065 20 C 5.645780 7.885265 2.462908 5.393073 6.872460 21 C 6.558023 8.809359 3.732676 4.832399 7.739409 22 C 7.283214 9.535000 4.877867 3.510335 8.358323 23 C 7.209282 9.425706 5.089825 2.592202 8.194191 24 C 6.387356 8.565299 4.252130 3.510752 7.376128 25 C 5.554318 7.757568 2.871241 4.833405 6.675264 26 C 4.022046 4.382243 4.426712 11.344535 4.658226 27 C 4.395710 4.503180 5.181386 11.507768 4.786480 28 C 5.481060 5.080226 6.530860 12.820560 5.633217 29 C 6.173696 5.529230 7.207712 13.914083 6.303720 30 C 5.914344 5.426699 6.690327 13.789427 6.206303 31 C 4.907505 4.872139 5.365872 12.571367 5.432731 32 H 2.101094 2.151207 6.372859 9.687419 1.081956 33 H 3.232378 2.149389 6.170387 12.301035 3.147187 34 H 3.264259 5.060654 1.905895 8.162667 4.412964 35 H 5.086832 6.130627 3.322061 10.947667 6.144324 36 H 6.910972 8.933569 3.350827 7.717502 8.209988 37 H 6.925019 9.127033 4.073598 5.635910 8.128660 38 H 8.113117 10.343780 5.835927 3.493380 9.155678 39 H 6.647434 8.716700 4.891949 3.494457 7.518344 40 H 5.144507 7.245145 2.525586 5.647239 6.243900 41 H 4.187507 4.578682 4.923089 10.697834 4.595478 42 H 7.121480 6.255968 8.280706 14.914972 7.129213 43 H 6.711356 6.091841 7.452588 14.704124 6.973332 44 H 3.263084 3.954708 4.085545 10.978410 4.118128 45 H 2.526080 4.187406 2.767278 9.223266 3.753214 46 H 5.648327 6.986841 2.989977 9.638049 6.684658 47 H 6.643143 7.932915 3.470421 10.546638 7.753329 48 H 6.086304 6.954972 4.179110 11.326755 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214763 4.789605 4.817592 3.915573 4.672447 18 C 6.681892 4.387865 4.269909 3.670713 4.346585 19 C 10.396047 8.971870 8.927514 8.919753 9.263274 20 C 7.401559 5.369090 5.282514 4.933462 5.478188 21 C 8.388076 6.412011 6.528090 6.146236 6.768950 22 C 9.270450 7.492075 7.594621 7.344524 7.885112 23 C 9.277120 7.683343 7.628588 7.543236 7.934194 24 C 8.395047 6.839663 6.597499 6.598949 6.872919 25 C 7.416389 5.641221 5.342338 5.236995 5.562476 26 C 3.319586 2.518513 1.525002 2.538038 2.997854 27 C 3.753810 3.588187 2.534659 3.622758 3.664213 28 C 4.417593 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090299 4.354601 5.125925 5.093126 30 C 4.371147 4.400294 3.851730 4.424434 4.633796 31 C 3.675131 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638134 7.643812 33 H 1.081053 2.858480 3.602577 4.874222 5.926035 34 H 4.417095 2.666544 1.923657 2.469575 3.064864 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131765 5.747495 5.876881 4.951727 5.671576 37 H 8.626698 6.565172 6.820556 6.312868 7.046642 38 H 10.105437 8.352821 8.556165 8.275198 8.863436 39 H 8.648171 7.296780 6.938579 7.074613 7.214797 40 H 6.871216 5.155247 4.626768 4.613642 4.791283 41 H 4.049895 3.829037 2.726348 3.862650 3.817544 42 H 5.548068 6.138614 5.438495 6.176473 6.056382 43 H 5.011831 5.081148 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810762 4.223002 45 H 3.299289 1.091271 2.177346 2.733163 4.179259 46 H 6.092716 4.227578 2.788825 2.170513 1.092475 47 H 6.849814 4.710395 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865285 6.247863 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549788 10.518399 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553128 12.906216 9.546101 30 C 5.875525 8.224673 7.967878 12.730212 9.097205 31 C 4.534458 6.863064 6.616156 11.491182 7.769879 32 H 6.779093 7.959113 7.076868 8.932369 7.177168 33 H 5.731350 7.622710 7.225770 11.308404 8.093551 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741353 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634032 2.675963 3.408639 40 H 3.784649 4.035373 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521972 8.787882 8.672033 13.626734 9.876212 44 H 3.379336 5.139166 5.008485 9.884912 6.130428 45 H 2.556997 3.927578 3.540479 8.132488 4.485905 46 H 2.766967 4.795889 4.187358 8.573605 5.083724 47 H 2.690367 4.482025 4.395353 9.436035 5.582105 48 H 3.436368 5.706800 5.403095 10.241348 6.526056 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036100 9.076943 9.030515 7.921747 6.711688 27 C 8.697520 9.604570 9.358080 8.135700 7.051832 28 C 10.080761 10.987755 10.716411 9.471822 8.412619 29 C 10.846398 11.853072 11.707764 10.517458 9.376813 30 C 10.332237 11.439092 11.456815 10.361063 9.131146 31 C 8.978960 10.109843 10.189424 9.146385 7.884605 32 H 7.953414 8.405625 8.137944 7.374121 6.863306 33 H 9.106180 10.073663 10.139013 9.241040 8.182238 34 H 5.102341 5.998096 5.845656 4.729255 3.534876 35 H 6.804447 8.074369 8.403125 7.546236 6.171273 36 H 2.932159 4.252793 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246794 9.039212 8.661635 7.387489 6.404954 42 H 11.923441 12.919001 12.744598 11.533575 10.414941 43 H 11.065230 12.224284 12.324731 11.274509 10.011871 44 H 7.094947 8.253682 8.566949 7.790820 6.554456 45 H 5.426291 6.526788 6.825526 6.107137 4.917416 46 H 6.440458 7.428091 7.307361 6.150521 4.919926 47 H 6.779501 7.936373 8.091966 7.127361 5.814961 48 H 7.831839 8.934887 8.934875 7.822106 6.539895 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626034 5.614265 6.433266 7.194604 7.204510 33 H 3.176279 3.711885 4.125804 4.112256 3.624210 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340595 9.143456 10.514102 11.166340 10.527684 38 H 10.055288 10.628592 12.014156 12.850221 12.390132 39 H 8.143766 8.172657 9.454012 10.591803 10.577428 40 H 5.892785 6.116255 7.454016 8.466867 8.313121 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324176 3.653332 4.731675 5.436121 5.219455 47 H 4.007230 4.726323 5.636801 5.956638 5.402029 48 H 2.666369 3.192232 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044004 4.993931 0.000000 35 H 2.835623 7.123658 4.774173 3.473888 0.000000 36 H 7.861272 8.764082 8.543540 5.214780 5.207965 37 H 9.150643 8.408856 9.278476 5.630706 6.818250 38 H 11.044628 9.160904 10.911519 7.021591 8.942630 39 H 9.440457 7.427839 9.520313 5.018663 8.083984 40 H 7.126349 6.498484 7.599620 2.751372 5.630529 41 H 3.369672 5.279343 4.275035 3.172778 4.523959 42 H 3.390752 7.975479 4.879323 6.933501 6.066879 43 H 2.136528 7.992450 4.119446 6.556798 4.579393 44 H 2.813768 5.156423 2.672539 3.645167 2.555730 45 H 4.109712 4.603857 3.784605 2.558797 3.023235 46 H 4.246721 7.427921 6.272322 2.645042 3.063049 47 H 4.425812 8.602356 6.839897 3.872953 2.511969 48 H 3.061886 7.887111 5.750237 3.741000 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312092 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303055 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959176 2.472164 0.000000 41 H 8.207376 8.803438 10.084960 7.322849 5.424618 42 H 11.096205 12.249379 13.921538 11.566287 9.484644 43 H 9.735224 11.177742 13.144249 11.542867 9.235225 44 H 6.030019 7.106981 9.060937 8.305955 6.113283 45 H 4.832914 5.529079 7.345063 6.678262 4.606687 46 H 5.806802 6.876029 8.452957 6.377248 4.041476 47 H 5.372136 6.964920 8.865002 7.546071 5.158734 48 H 6.702953 8.111822 9.923883 8.087085 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771736 0.000000 46 H 3.494471 6.390172 6.053966 4.766586 4.410884 47 H 4.896049 6.869609 5.980934 4.904256 4.824941 48 H 3.557451 5.127817 4.538181 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528678028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000021 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3144 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 809. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3150 1521. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000012 0.000000809 0.000000310 2 9 0.000000285 0.000001146 0.000000720 3 9 -0.000000545 0.000000293 -0.000000146 4 8 -0.000000174 -0.000000063 -0.000000140 5 7 0.000000674 -0.000000067 0.000000221 6 7 0.000000998 -0.000000755 0.000000242 7 7 0.000000925 -0.000000627 0.000000383 8 7 -0.000000306 0.000000095 -0.000000086 9 7 -0.000000411 -0.000002091 -0.000001196 10 6 0.000001014 -0.000000776 0.000000130 11 6 0.000001178 -0.000000003 0.000000400 12 6 0.000000400 0.000000071 0.000000410 13 6 0.000000056 0.000000327 0.000000117 14 6 -0.000000217 0.000000732 0.000000244 15 6 -0.000000660 0.000000807 0.000000006 16 6 -0.000000034 0.000000506 0.000000064 17 6 0.000000003 0.000000317 0.000000183 18 6 -0.000000134 -0.000000038 0.000000004 19 6 -0.000000277 -0.000001811 -0.000000934 20 6 -0.000000182 -0.000000480 -0.000000216 21 6 0.000000007 -0.000000598 -0.000000353 22 6 -0.000000072 -0.000001017 -0.000000524 23 6 -0.000000380 -0.000001264 -0.000000793 24 6 -0.000000470 -0.000001175 -0.000000854 25 6 -0.000000420 -0.000000768 -0.000000533 26 6 -0.000000054 0.000000542 0.000000251 27 6 -0.000000252 0.000000331 -0.000000027 28 6 -0.000000274 0.000000449 0.000000104 29 6 -0.000000183 0.000000902 0.000000314 30 6 0.000000071 0.000001110 0.000000470 31 6 0.000000149 0.000000901 0.000000530 32 1 0.000001069 -0.000001210 0.000000025 33 1 0.000000975 0.000000135 0.000000640 34 1 -0.000000184 -0.000000155 -0.000000150 35 1 -0.000000060 0.000000974 0.000000426 36 1 0.000000088 0.000000351 0.000000202 37 1 0.000000185 -0.000000379 -0.000000100 38 1 0.000000093 -0.000001144 -0.000000490 39 1 -0.000000644 -0.000001405 -0.000000973 40 1 -0.000000561 -0.000000635 -0.000000605 41 1 -0.000000370 0.000000009 -0.000000220 42 1 -0.000000210 0.000001011 0.000000358 43 1 0.000000173 0.000001407 0.000000753 44 1 0.000000686 0.000000507 0.000000546 45 1 0.000000576 0.000000061 0.000000396 46 1 -0.000000888 0.000000549 -0.000000226 47 1 -0.000000871 0.000001091 0.000000045 48 1 -0.000000759 0.000001027 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000044 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -1.91D-11 DEPred=-1.60D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.05669053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 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-0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.766616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653627 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199174 11.971754 10 6 0 3.039805 11.829202 5.581819 11 6 0 1.457599 12.233515 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277722 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265780 5.345117 9.011978 25 6 0 1.325317 5.920490 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891001 10.436038 2.100112 32 1 0 3.998002 11.886372 6.081036 33 1 0 0.798199 12.634442 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070146 8.961172 37 1 0 -1.020722 6.775710 10.485747 38 1 0 0.630769 5.739084 11.979697 39 1 0 3.190650 4.948035 8.607393 40 1 0 1.513751 5.969316 7.105195 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251066 10.115326 6.147009 46 1 0 -0.490823 6.496988 3.635827 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883064 5.609919 2.853086 0.000000 6 N 5.940217 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070647 7.055282 22 C 6.073735 9.959962 11.623372 6.957531 7.966082 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316251 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107016 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851773 37 H 4.423352 8.746760 11.359932 6.573339 7.305078 38 H 6.769947 10.822332 12.672199 7.978543 8.813835 39 H 7.122432 9.754842 9.733843 5.794104 7.481659 40 H 4.926475 7.376936 7.951184 3.621252 5.634080 41 H 6.560886 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196309 11.292811 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978806 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477503 10.051143 5.733961 15 C 5.743764 6.946223 3.172088 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872481 21 C 6.558002 8.809334 3.732672 4.832399 7.739390 22 C 7.283202 9.534988 4.877864 3.510335 8.358315 23 C 7.209310 9.425740 5.089825 2.592202 8.194229 24 C 6.387423 8.565378 4.252133 3.510752 7.376210 25 C 5.554385 7.757642 2.871245 4.833405 6.675342 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395692 4.503187 5.181388 11.507773 4.786470 28 C 5.481039 5.080230 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914087 6.303702 30 C 5.914328 5.426689 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170395 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209986 37 H 6.924965 9.126968 4.073590 5.635911 8.128602 38 H 8.113084 10.343741 5.835922 3.493380 9.155645 39 H 6.647531 8.716818 4.891954 3.494457 7.518465 40 H 5.144612 7.245260 2.525594 5.647240 6.244020 41 H 4.187489 4.578698 4.923092 10.697840 4.595472 42 H 7.121460 6.255962 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986856 2.989971 9.638037 6.684664 47 H 6.643143 7.932921 3.470417 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971877 8.927517 8.919752 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388048 6.411982 6.528074 6.146231 6.768953 22 C 9.270433 7.492053 7.594608 7.344519 7.885112 23 C 9.277143 7.683347 7.628590 7.543234 7.934186 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416449 5.641253 5.342358 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926047 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105397 8.352785 8.556145 8.275192 8.863440 39 H 8.648267 7.296829 6.938609 7.074619 7.214778 40 H 6.871314 5.155306 4.626806 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992589 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076885 8.932423 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379327 5.139146 5.008473 9.884916 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582103 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707767 10.517476 9.376830 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953400 8.405622 8.137991 7.374215 6.863393 33 H 9.106148 10.073642 10.139032 9.241096 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065214 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253657 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440460 7.428090 7.307351 6.150502 4.919907 47 H 6.779513 7.936380 8.091958 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194581 7.204489 33 H 3.176297 3.711917 4.125836 4.112278 3.624219 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766437 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527654 38 H 10.055268 10.628573 12.014137 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577457 40 H 5.892821 6.116293 7.454051 8.466898 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543515 5.214778 5.207965 37 H 9.150613 8.408801 9.278408 5.630681 6.818239 38 H 11.044608 9.160874 10.911476 7.021573 8.942623 39 H 9.440485 7.427975 9.520401 5.018692 8.083992 40 H 7.126380 6.498612 7.599709 2.751419 5.630537 41 H 3.369672 5.279330 4.275071 3.172779 4.523959 42 H 3.390752 7.975453 4.879344 6.933502 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750251 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803413 10.084942 7.322883 5.424659 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542893 9.235253 44 H 6.029997 7.106922 9.060898 8.305998 6.113332 45 H 4.832899 5.529020 7.345024 6.678307 4.606745 46 H 5.806809 6.876037 8.452961 6.377223 4.041444 47 H 5.372149 6.964943 8.865017 7.546039 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524795512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000022 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3014 2547. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2849 2422. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000069 0.000000770 0.000000448 2 9 0.000000344 0.000001137 0.000000689 3 9 -0.000000505 0.000000264 -0.000000154 4 8 -0.000000129 -0.000000078 -0.000000112 5 7 0.000000737 -0.000000337 0.000000416 6 7 0.000000690 -0.000000528 0.000000141 7 7 0.000001307 -0.000000628 0.000000438 8 7 -0.000000077 0.000000080 -0.000000122 9 7 -0.000000395 -0.000002104 -0.000001186 10 6 0.000001038 -0.000000743 0.000000047 11 6 0.000000874 -0.000000159 0.000000466 12 6 0.000000603 0.000000274 0.000000335 13 6 -0.000000032 0.000000289 0.000000212 14 6 -0.000000191 0.000000654 0.000000189 15 6 -0.000000751 0.000000882 0.000000018 16 6 -0.000000262 0.000000486 0.000000199 17 6 -0.000000076 0.000000367 0.000000112 18 6 -0.000000164 -0.000000000 -0.000000085 19 6 -0.000000407 -0.000001701 -0.000001044 20 6 -0.000000161 -0.000000458 -0.000000380 21 6 -0.000000035 -0.000000632 -0.000000237 22 6 -0.000000071 -0.000001054 -0.000000502 23 6 -0.000000217 -0.000001361 -0.000000748 24 6 -0.000000445 -0.000001163 -0.000000730 25 6 -0.000000404 -0.000000712 -0.000000599 26 6 -0.000000036 0.000000519 0.000000202 27 6 -0.000000238 0.000000288 0.000000013 28 6 -0.000000354 0.000000539 0.000000007 29 6 -0.000000138 0.000000862 0.000000338 30 6 0.000000052 0.000001089 0.000000587 31 6 0.000000057 0.000000949 0.000000428 32 1 0.000001093 -0.000001228 0.000000040 33 1 0.000000944 0.000000210 0.000000566 34 1 -0.000000187 -0.000000145 -0.000000176 35 1 -0.000000030 0.000000995 0.000000436 36 1 0.000000025 0.000000366 0.000000169 37 1 0.000000175 -0.000000436 -0.000000091 38 1 0.000000056 -0.000001159 -0.000000499 39 1 -0.000000642 -0.000001365 -0.000000992 40 1 -0.000000527 -0.000000626 -0.000000570 41 1 -0.000000386 -0.000000003 -0.000000183 42 1 -0.000000213 0.000001016 0.000000357 43 1 0.000000184 0.000001408 0.000000745 44 1 0.000000688 0.000000481 0.000000639 45 1 0.000000584 0.000000064 0.000000311 46 1 -0.000000844 0.000000543 -0.000000206 47 1 -0.000000847 0.000001082 0.000000028 48 1 -0.000000756 0.000001006 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000032 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= 1.86D-11 DEPred=-1.77D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.95007207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 -0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11672 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55339 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58366 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00001 -0.00001 1.55609 D18 -0.59003 -0.00000 0.00000 -0.00001 -0.00001 -0.59004 D19 -2.62841 -0.00000 0.00000 -0.00001 -0.00001 -2.62842 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D28 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00000 -0.00000 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00000 -0.00000 -1.10994 D35 1.00423 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00000 -0.00000 -1.13757 D37 0.97682 -0.00000 0.00000 -0.00000 -0.00000 0.97682 D38 3.09100 0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07122 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D47 -1.08139 -0.00000 0.00000 -0.00000 -0.00000 -1.08139 D48 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 0.00000 0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00000 0.00000 -2.10950 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00853 -0.00000 0.00000 -0.00000 -0.00000 1.00853 D55 3.10335 -0.00000 0.00000 -0.00000 -0.00000 3.10335 D56 -1.09003 -0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13114 0.00000 0.00000 -0.00000 -0.00000 -1.13114 D58 0.96368 -0.00000 0.00000 -0.00000 -0.00000 0.96368 D59 3.05349 0.00000 0.00000 -0.00000 -0.00000 3.05349 D60 3.08752 -0.00000 0.00000 -0.00000 -0.00000 3.08752 D61 -1.10084 -0.00000 0.00000 -0.00000 -0.00000 -1.10084 D62 0.98896 0.00000 0.00000 -0.00000 -0.00000 0.98896 D63 2.36278 0.00000 0.00000 0.00001 0.00001 2.36279 D64 -0.80735 0.00000 0.00000 0.00001 0.00001 -0.80735 D65 -1.76915 0.00000 0.00000 0.00001 0.00001 -1.76914 D66 1.34391 0.00000 0.00000 0.00001 0.00001 1.34391 D67 0.30246 0.00000 0.00000 0.00001 0.00001 0.30247 D68 -2.86767 0.00000 0.00000 0.00001 0.00001 -2.86766 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D71 3.10396 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D73 2.86932 0.00000 0.00000 0.00003 0.00003 2.86934 D74 -0.27332 0.00000 0.00000 0.00003 0.00003 -0.27329 D75 -0.28798 0.00000 0.00000 0.00003 0.00003 -0.28796 D76 2.85257 0.00000 0.00000 0.00003 0.00003 2.85259 D77 3.13068 0.00000 0.00000 0.00000 0.00000 3.13068 D78 -0.02943 0.00000 0.00000 0.00000 0.00000 -0.02942 D79 -0.00988 -0.00000 0.00000 0.00000 0.00000 -0.00988 D80 3.11320 0.00000 0.00000 0.00000 0.00000 3.11320 D81 -3.13382 -0.00000 0.00000 -0.00000 -0.00000 -3.13382 D82 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D83 0.00675 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D84 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.168052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979810 6.699716 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392321 9.343746 -0.040618 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110682 11.215300 5.090259 6 7 0 2.126699 10.941879 5.936930 7 7 0 2.679308 12.653600 4.564462 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766432 4.199194 11.971755 10 6 0 3.039814 11.829183 5.581829 11 6 0 1.457622 12.233496 4.281784 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352618 8.344860 4.380030 15 6 0 -1.370231 7.119805 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183674 7.277716 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110667 6.362364 10.063644 22 6 0 0.819961 5.786406 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265799 5.345160 9.011983 25 6 0 1.325334 5.920528 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303899 9.708457 0.660224 29 6 0 0.340393 10.492296 0.044440 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998009 11.886349 6.081053 33 1 0 0.798232 12.634422 3.524723 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980025 4.144365 36 1 0 -2.733867 7.070137 8.961169 37 1 0 -1.020752 6.775649 10.485741 38 1 0 0.630744 5.739033 11.979689 39 1 0 3.190683 4.948107 8.607401 40 1 0 1.513780 5.969378 7.105203 41 1 0 1.961271 8.671027 2.422526 42 1 0 0.463673 10.805039 -0.986293 43 1 0 -1.564408 11.471549 0.356839 44 1 0 -0.941922 11.087661 4.836914 45 1 0 -0.251068 10.115330 6.147007 46 1 0 -0.490835 6.496992 3.635824 47 1 0 -2.265880 6.520287 3.637772 48 1 0 -1.371856 7.427842 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447385 3.883070 5.609921 2.853082 0.000000 6 N 5.940218 5.185097 6.193194 3.086295 1.350518 7 N 7.633314 5.323912 5.678403 4.517540 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010129 10.180065 10 C 7.220190 5.842972 6.181306 4.074874 2.083277 11 C 6.595775 4.016533 5.282752 3.829007 1.345632 12 C 4.088688 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715505 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928280 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180421 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734757 10.828190 6.070656 7.055298 22 C 6.073735 9.959971 11.623378 6.957538 7.966092 23 C 6.764584 10.225696 11.202767 6.762264 8.013313 24 C 6.297178 9.316241 9.897186 5.605871 7.153514 25 C 4.981852 7.996980 8.961041 4.468038 6.129960 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008386 6.917924 6.820404 4.797002 3.125481 33 H 6.775815 3.409994 5.106988 4.323292 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257894 10.605625 6.040246 6.851779 37 H 4.423350 8.746781 11.359948 6.573357 7.305116 38 H 6.769945 10.822346 12.672209 7.978556 8.813857 39 H 7.122434 9.754825 9.733820 5.794081 7.481603 40 H 4.926479 7.376917 7.951160 3.621220 5.634020 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316543 6.160255 3.362021 2.072115 45 H 3.497724 3.846417 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463405 4.388635 6.572771 3.946067 5.962720 48 H 4.611386 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447359 0.000000 9 N 9.196283 11.292776 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978770 0.000000 11 C 2.203508 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743767 6.946217 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894050 5.992584 17 C 6.040681 8.045471 2.306748 7.760500 7.356300 18 C 5.254926 7.380236 1.378678 6.862404 6.562652 19 C 8.263148 10.416504 6.486574 1.163234 9.130075 20 C 5.645783 7.885269 2.462908 5.393073 6.872464 21 C 6.558013 8.809348 3.732675 4.832399 7.739400 22 C 7.283207 9.534993 4.877866 3.510335 8.358317 23 C 7.209288 9.425713 5.089825 2.592202 8.194200 24 C 6.387376 8.565321 4.252131 3.510752 7.376152 25 C 5.554338 7.757589 2.871243 4.833405 6.675287 26 C 4.022043 4.382243 4.426712 11.344535 4.658224 27 C 4.395705 4.503181 5.181386 11.507768 4.786477 28 C 5.481054 5.080227 6.530860 12.820560 5.633212 29 C 6.173690 5.529228 7.207712 13.914083 6.303714 30 C 5.914340 5.426696 6.690327 13.789428 6.206298 31 C 4.907502 4.872137 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687432 1.081956 33 H 3.232378 2.149390 6.170390 12.301041 3.147187 34 H 3.264261 5.060660 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209985 37 H 6.924998 9.127009 4.073596 5.635910 8.128638 38 H 8.113103 10.343764 5.835925 3.493380 9.155663 39 H 6.647464 8.716735 4.891951 3.494457 7.518381 40 H 5.144540 7.245181 2.525589 5.647239 6.243938 41 H 4.187502 4.578686 4.923090 10.697834 4.595476 42 H 7.121474 6.255966 8.280706 14.914972 7.129208 43 H 6.711352 6.091837 7.452587 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223266 3.753215 46 H 5.648326 6.986845 2.989975 9.638046 6.684660 47 H 6.643143 7.932917 3.470420 10.546635 7.753330 48 H 6.086302 6.954974 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672450 18 C 6.681891 4.387862 4.269908 3.670713 4.346586 19 C 10.396054 8.971871 8.927514 8.919752 9.263272 20 C 7.401561 5.369089 5.282514 4.933461 5.478187 21 C 8.388065 6.412001 6.528084 6.146234 6.768952 22 C 9.270442 7.492067 7.594616 7.344522 7.885112 23 C 9.277125 7.683344 7.628588 7.543235 7.934192 24 C 8.395065 6.839672 6.597505 6.598949 6.872914 25 C 7.416407 5.641231 5.342344 5.236996 5.562472 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655050 29 C 4.715407 5.090299 4.354601 5.125926 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417100 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131759 5.747490 5.876879 4.951727 5.671578 37 H 8.626675 6.565153 6.820546 6.312865 7.046645 38 H 10.105421 8.352808 8.556158 8.275196 8.863437 39 H 8.648200 7.296796 6.938589 7.074615 7.214791 40 H 6.871247 5.155267 4.626780 4.613645 4.791275 41 H 4.049900 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534457 6.863063 6.616155 11.491182 7.769879 32 H 6.779096 7.959114 7.076872 8.932381 7.177174 33 H 5.731349 7.622703 7.225768 11.308410 8.093552 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741356 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379334 5.139159 5.008481 9.884912 6.130426 45 H 2.556996 3.927573 3.540476 8.132488 4.485903 46 H 2.766967 4.795891 4.187358 8.573601 5.083723 47 H 2.690368 4.482029 4.395354 9.436033 5.582105 48 H 3.436368 5.706802 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030515 7.921752 6.711694 27 C 8.697515 9.604565 9.358080 8.135705 7.051838 28 C 10.080756 10.987750 10.716411 9.471827 8.412624 29 C 10.846393 11.853068 11.707764 10.517463 9.376818 30 C 10.332232 11.439088 11.456815 10.361068 9.131151 31 C 8.978954 10.109838 10.189424 9.146389 7.884610 32 H 7.953406 8.405620 8.137955 7.374148 6.863331 33 H 9.106168 10.073654 10.139017 9.241056 8.182254 34 H 5.102336 5.998092 5.845656 4.729260 3.534882 35 H 6.804446 8.074367 8.403125 7.546237 6.171275 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661635 7.387495 6.404960 42 H 11.923436 12.918997 12.744598 11.533580 10.414946 43 H 11.065225 12.224279 12.324731 11.274514 10.011875 44 H 7.094936 8.253673 8.566948 7.790828 6.554464 45 H 5.426280 6.526779 6.825525 6.107146 4.917426 46 H 6.440459 7.428091 7.307358 6.150515 4.919920 47 H 6.779506 7.936376 8.091964 7.127355 5.814954 48 H 7.831840 8.934887 8.934873 7.822102 6.539891 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614260 6.433260 7.194597 7.204504 33 H 3.176284 3.711893 4.125812 4.112261 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340585 9.143446 10.514093 11.166331 10.527674 38 H 10.055280 10.628585 12.014148 12.850214 12.390124 39 H 8.143775 8.172666 9.454021 10.591812 10.577437 40 H 5.892797 6.116267 7.454027 8.466877 8.313131 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653334 4.731678 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956640 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044008 4.993937 0.000000 35 H 2.835623 7.123658 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543532 5.214779 5.207965 37 H 9.150633 8.408834 9.278453 5.630698 6.818246 38 H 11.044621 9.160889 10.911503 7.021584 8.942627 39 H 9.440466 7.427880 9.520340 5.018672 8.083986 40 H 7.126359 6.498524 7.599648 2.751387 5.630532 41 H 3.369672 5.279339 4.275044 3.172778 4.523959 42 H 3.390752 7.975471 4.879328 6.933501 6.066879 43 H 2.136528 7.992445 4.119446 6.556798 4.579393 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023236 46 H 4.246722 7.427922 6.272327 2.645041 3.063049 47 H 4.425812 8.602357 6.839898 3.872952 2.511968 48 H 3.061887 7.887109 5.750241 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312100 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803429 10.084952 7.322859 5.424631 42 H 11.096205 12.249370 13.921531 11.566296 9.484654 43 H 9.735223 11.177732 13.144241 11.542875 9.235234 44 H 6.030012 7.106961 9.060923 8.305969 6.113299 45 H 4.832908 5.529059 7.345049 6.678276 4.606706 46 H 5.806805 6.876032 8.452959 6.377240 4.041466 47 H 5.372141 6.964928 8.865008 7.546061 5.158721 48 H 6.702956 8.111824 9.923884 8.087079 5.702593 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390174 6.053967 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528055808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2423 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 486. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2421 2241. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000020 0.000000815 0.000000318 2 9 0.000000310 0.000001138 0.000000707 3 9 -0.000000530 0.000000284 -0.000000153 4 8 -0.000000195 -0.000000058 -0.000000120 5 7 0.000000791 0.000000000 0.000000232 6 7 0.000000909 -0.000000739 0.000000212 7 7 0.000000917 -0.000000549 0.000000275 8 7 -0.000000257 0.000000063 -0.000000014 9 7 -0.000000381 -0.000002115 -0.000001168 10 6 0.000000999 -0.000000888 0.000000222 11 6 0.000001037 -0.000000093 0.000000399 12 6 0.000000467 0.000000116 0.000000395 13 6 0.000000070 0.000000338 0.000000135 14 6 -0.000000206 0.000000697 0.000000220 15 6 -0.000000680 0.000000819 -0.000000000 16 6 -0.000000114 0.000000522 0.000000108 17 6 0.000000053 0.000000325 0.000000144 18 6 -0.000000108 -0.000000042 -0.000000028 19 6 -0.000000349 -0.000001756 -0.000001001 20 6 -0.000000200 -0.000000455 -0.000000285 21 6 0.000000019 -0.000000608 -0.000000328 22 6 -0.000000053 -0.000001025 -0.000000525 23 6 -0.000000344 -0.000001285 -0.000000777 24 6 -0.000000481 -0.000001169 -0.000000820 25 6 -0.000000410 -0.000000769 -0.000000531 26 6 -0.000000042 0.000000532 0.000000227 27 6 -0.000000265 0.000000325 -0.000000002 28 6 -0.000000289 0.000000463 0.000000091 29 6 -0.000000175 0.000000894 0.000000309 30 6 0.000000055 0.000001109 0.000000506 31 6 0.000000134 0.000000907 0.000000520 32 1 0.000001123 -0.000001204 0.000000051 33 1 0.000001008 0.000000140 0.000000663 34 1 -0.000000185 -0.000000146 -0.000000167 35 1 -0.000000054 0.000000981 0.000000427 36 1 0.000000061 0.000000347 0.000000212 37 1 0.000000171 -0.000000391 -0.000000098 38 1 0.000000079 -0.000001148 -0.000000501 39 1 -0.000000650 -0.000001391 -0.000000979 40 1 -0.000000554 -0.000000632 -0.000000592 41 1 -0.000000382 0.000000012 -0.000000215 42 1 -0.000000211 0.000001015 0.000000352 43 1 0.000000174 0.000001409 0.000000748 44 1 0.000000691 0.000000492 0.000000573 45 1 0.000000574 0.000000067 0.000000370 46 1 -0.000000882 0.000000551 -0.000000222 47 1 -0.000000868 0.000001085 0.000000040 48 1 -0.000000759 0.000001019 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000031 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= -2.59D-11 DEPred=-8.17D-12 R= 3.17D+00 Trust test= 3.17D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.77622416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 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-0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.582113D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679284 12.653626 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199174 11.971754 10 6 0 3.039805 11.829202 5.581819 11 6 0 1.457599 12.233514 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819973 5.786431 10.912739 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265780 5.345118 9.011979 25 6 0 1.325318 5.920491 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891001 10.436038 2.100111 32 1 0 3.998003 11.886372 6.081036 33 1 0 0.798200 12.634441 3.524738 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020723 6.775708 10.485747 38 1 0 0.630768 5.739082 11.979696 39 1 0 3.190651 4.948037 8.607393 40 1 0 1.513752 5.969318 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087654 4.836917 45 1 0 -0.251065 10.115326 6.147008 46 1 0 -0.490823 6.496988 3.635827 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853086 0.000000 6 N 5.940216 5.185092 6.193179 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282764 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202771 6.762266 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153550 25 C 4.981850 7.996989 8.961054 4.468053 6.129996 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107015 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746761 11.359933 6.573339 7.305080 38 H 6.769947 10.822333 12.672199 7.978544 8.813836 39 H 7.122432 9.754841 9.733842 5.794103 7.481658 40 H 4.926476 7.376935 7.951183 3.621251 5.634078 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316543 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196309 11.292811 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978806 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087324 12 C 2.435166 3.603377 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477503 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209310 9.425741 5.089825 2.592202 8.194229 24 C 6.387422 8.565377 4.252132 3.510752 7.376209 25 C 5.554384 7.757641 2.871245 4.833405 6.675341 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395692 4.503187 5.181388 11.507773 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914087 6.303702 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209985 37 H 6.924967 9.126970 4.073590 5.635911 8.128604 38 H 8.113086 10.343743 5.835922 3.493380 9.155647 39 H 6.647530 8.716816 4.891954 3.494457 7.518463 40 H 5.144610 7.245258 2.525594 5.647240 6.244018 41 H 4.187490 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255962 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648324 6.986855 2.989971 9.638037 6.684664 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971877 8.927517 8.919751 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277144 7.683347 7.628590 7.543234 7.934186 24 C 8.395109 6.839692 6.597517 6.598951 6.872904 25 C 7.416448 5.641252 5.342357 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626634 6.565119 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648265 7.296828 6.938609 7.074618 7.214778 40 H 6.871312 5.155305 4.626805 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779102 7.959119 7.076885 8.932423 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379327 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030517 7.921764 6.711706 27 C 8.697507 9.604559 9.358083 8.135718 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846385 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439081 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884621 32 H 7.953401 8.405624 8.137991 7.374214 6.863392 33 H 9.106149 10.073643 10.139032 9.241095 8.182290 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246783 9.039202 8.661639 7.387509 6.404974 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790844 6.554480 45 H 5.426259 6.526764 6.825527 6.107164 4.917447 46 H 6.440460 7.428090 7.307351 6.150502 4.919907 47 H 6.779513 7.936379 8.091957 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194581 7.204489 33 H 3.176297 3.711916 4.125836 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514076 11.166313 10.527655 38 H 10.055268 10.628574 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454042 10.591832 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543515 5.214778 5.207965 37 H 9.150614 8.408803 9.278410 5.630682 6.818240 38 H 11.044608 9.160876 10.911477 7.021574 8.942624 39 H 9.440484 7.427973 9.520400 5.018692 8.083991 40 H 7.126379 6.498610 7.599708 2.751418 5.630537 41 H 3.369672 5.279330 4.275070 3.172779 4.523959 42 H 3.390752 7.975453 4.879344 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322882 5.424658 42 H 11.096203 12.249353 13.921520 11.566316 9.484674 43 H 9.735218 11.177713 13.144229 11.542893 9.235252 44 H 6.029997 7.106924 9.060899 8.305997 6.113331 45 H 4.832899 5.529021 7.345025 6.678307 4.606744 46 H 5.806809 6.876037 8.452960 6.377223 4.041444 47 H 5.372149 6.964943 8.865016 7.546039 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524971181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3114 1532. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2422 1733. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 0.000000775 0.000000409 2 9 0.000000338 0.000001142 0.000000689 3 9 -0.000000511 0.000000268 -0.000000155 4 8 -0.000000151 -0.000000070 -0.000000119 5 7 0.000000754 -0.000000248 0.000000363 6 7 0.000000723 -0.000000530 0.000000133 7 7 0.000001219 -0.000000550 0.000000320 8 7 -0.000000126 0.000000086 -0.000000107 9 7 -0.000000350 -0.000002133 -0.000001145 10 6 0.000001021 -0.000000855 0.000000163 11 6 0.000000910 -0.000000195 0.000000497 12 6 0.000000581 0.000000230 0.000000350 13 6 -0.000000002 0.000000324 0.000000196 14 6 -0.000000196 0.000000664 0.000000194 15 6 -0.000000729 0.000000865 0.000000017 16 6 -0.000000242 0.000000487 0.000000175 17 6 -0.000000055 0.000000353 0.000000134 18 6 -0.000000149 -0.000000002 -0.000000091 19 6 -0.000000610 -0.000001580 -0.000001229 20 6 -0.000000179 -0.000000453 -0.000000377 21 6 -0.000000005 -0.000000652 -0.000000194 22 6 0.000000062 -0.000001111 -0.000000554 23 6 -0.000000172 -0.000001384 -0.000000691 24 6 -0.000000471 -0.000001171 -0.000000599 25 6 -0.000000351 -0.000000748 -0.000000571 26 6 -0.000000030 0.000000512 0.000000211 27 6 -0.000000254 0.000000296 0.000000017 28 6 -0.000000336 0.000000516 0.000000026 29 6 -0.000000144 0.000000869 0.000000328 30 6 0.000000045 0.000001095 0.000000574 31 6 0.000000073 0.000000938 0.000000451 32 1 0.000001107 -0.000001210 0.000000035 33 1 0.000000970 0.000000193 0.000000586 34 1 -0.000000175 -0.000000150 -0.000000169 35 1 -0.000000037 0.000000990 0.000000436 36 1 0.000000027 0.000000360 0.000000184 37 1 0.000000152 -0.000000432 -0.000000096 38 1 0.000000040 -0.000001160 -0.000000530 39 1 -0.000000662 -0.000001338 -0.000000996 40 1 -0.000000531 -0.000000608 -0.000000588 41 1 -0.000000384 -0.000000001 -0.000000191 42 1 -0.000000212 0.000001016 0.000000356 43 1 0.000000183 0.000001409 0.000000745 44 1 0.000000687 0.000000487 0.000000628 45 1 0.000000580 0.000000065 0.000000317 46 1 -0.000000857 0.000000548 -0.000000210 47 1 -0.000000854 0.000001082 0.000000032 48 1 -0.000000758 0.000001010 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002133 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000042 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 3.32D-11 DEPred=-7.58D-12 R=-4.38D+00 Trust test=-4.38D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.52262162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 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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=-1.502473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965501 7.979810 6.699717 2 9 0 -1.992311 10.817552 2.789944 3 9 0 2.392318 9.343741 -0.040620 4 8 0 1.083736 8.428029 4.481593 5 7 0 1.110685 11.215299 5.090258 6 7 0 2.126701 10.941879 5.936930 7 7 0 2.679315 12.653595 4.564457 8 7 0 -0.489483 7.380067 6.492421 9 7 0 3.766432 4.199197 11.971755 10 6 0 3.039818 11.829180 5.581827 11 6 0 1.457627 12.233493 4.281779 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352619 8.344862 4.380032 15 6 0 -1.370233 7.119807 3.456188 16 6 0 -1.475518 7.895927 5.810566 17 6 0 -2.183675 7.277714 8.054573 18 6 0 -0.864122 7.030264 7.772279 19 6 0 2.981151 4.681239 11.261767 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110674 6.362349 10.063643 22 6 0 0.819954 5.786392 10.912733 23 6 0 2.016244 5.273113 10.389651 24 6 0 2.265806 5.345176 9.011986 25 6 0 1.325341 5.920544 8.171777 26 6 0 0.072412 9.645730 2.731195 27 6 0 1.188934 9.284080 1.975296 28 6 0 1.303896 9.708454 0.660222 29 6 0 0.340391 10.492294 0.044439 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998012 11.886346 6.081052 33 1 0 0.798239 12.634417 3.524717 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980028 4.144367 36 1 0 -2.733869 7.070134 8.961168 37 1 0 -1.020766 6.775622 10.485739 38 1 0 0.630731 5.739007 11.979686 39 1 0 3.190696 4.948135 8.607405 40 1 0 1.513792 5.969404 7.105208 41 1 0 1.961269 8.671024 2.422524 42 1 0 0.463670 10.805036 -0.986295 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941920 11.087663 4.836915 45 1 0 -0.251065 10.115332 6.147007 46 1 0 -0.490838 6.496994 3.635825 47 1 0 -2.265883 6.520290 3.637775 48 1 0 -1.371860 7.427844 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928104 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447389 3.883070 5.609922 2.853081 0.000000 6 N 5.940220 5.185098 6.193198 3.086296 1.350519 7 N 7.633318 5.323912 5.678401 4.517537 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010128 10.180063 10 C 7.220193 5.842972 6.181308 4.074874 2.083277 11 C 6.595779 4.016533 5.282750 3.829004 1.345632 12 C 4.088691 3.015227 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715503 3.808435 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932420 4.269136 17 C 1.714591 6.346920 9.525772 4.976484 5.928284 18 C 2.543190 6.359246 8.774848 4.071426 5.348609 19 C 8.188744 11.582808 12.240490 7.975549 9.180420 20 C 3.982807 7.642870 9.471024 4.747996 6.061508 21 C 4.699171 8.734763 10.828194 6.070662 7.055310 22 C 6.073734 9.959975 11.623382 6.957542 7.966102 23 C 6.764584 10.225696 11.202767 6.762264 8.013313 24 C 6.297178 9.316237 9.897181 5.605867 7.153503 25 C 4.981852 7.996976 8.961036 4.468032 6.129949 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611861 1.354363 4.068912 3.688246 3.681708 32 H 8.008389 6.917925 6.820407 4.797002 3.125481 33 H 6.775820 3.409994 5.106981 4.323288 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257896 10.605624 6.040247 6.851784 37 H 4.423349 8.746791 11.359956 6.573366 7.305137 38 H 6.769945 10.822353 12.672216 7.978563 8.813873 39 H 7.122435 9.754818 9.733812 5.794072 7.481585 40 H 4.926481 7.376909 7.951151 3.621207 5.633998 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124658 43 H 7.374782 2.555546 4.510125 5.769686 5.443073 44 H 4.150141 2.316543 6.160255 3.362021 2.072115 45 H 3.497728 3.846416 6.772706 2.720715 2.044752 46 H 4.208341 4.651576 5.471088 2.631256 5.190632 47 H 3.463402 4.388635 6.572769 3.946068 5.962720 48 H 4.611384 3.467147 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447358 0.000000 9 N 9.196282 11.292773 7.632421 0.000000 10 C 1.321811 1.358183 5.751500 9.978768 0.000000 11 C 2.203509 1.322465 5.677492 11.358531 2.087324 12 C 2.435165 3.603378 3.376508 10.048969 3.474086 13 C 3.297625 4.423121 2.970253 10.011171 4.295849 14 C 4.612385 5.903870 2.477503 10.051144 5.733959 15 C 5.743768 6.946215 3.172092 10.364853 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040684 8.045475 2.306748 7.760500 7.356303 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263147 10.416502 6.486573 1.163234 9.130073 20 C 5.645784 7.885270 2.462908 5.393073 6.872465 21 C 6.558026 8.809362 3.732676 4.832399 7.739413 22 C 7.283217 9.535004 4.877867 3.510335 8.358328 23 C 7.209288 9.425712 5.089825 2.592202 8.194199 24 C 6.387363 8.565307 4.252130 3.510752 7.376137 25 C 5.554325 7.757575 2.871241 4.833405 6.675272 26 C 4.022045 4.382242 4.426712 11.344535 4.658224 27 C 4.395708 4.503179 5.181386 11.507768 4.786478 28 C 5.481057 5.080225 6.530860 12.820560 5.633214 29 C 6.173693 5.529227 7.207712 13.914083 6.303716 30 C 5.914341 5.426695 6.690327 13.789427 6.206299 31 C 4.907503 4.872137 5.365872 12.571368 5.432728 32 H 2.101094 2.151207 6.372864 9.687429 1.081956 33 H 3.232378 2.149389 6.170388 12.301039 3.147187 34 H 3.264261 5.060657 1.905896 8.162667 4.412967 35 H 5.086833 6.130626 3.322062 10.947666 6.144324 36 H 6.910975 8.933569 3.350827 7.717502 8.209990 37 H 6.925020 9.127033 4.073598 5.635910 8.128662 38 H 8.113120 10.343783 5.835926 3.493380 9.155682 39 H 6.647442 8.716711 4.891949 3.494457 7.518356 40 H 5.144515 7.245154 2.525586 5.647239 6.243910 41 H 4.187505 4.578683 4.923089 10.697834 4.595477 42 H 7.121477 6.255965 8.280706 14.914972 7.129209 43 H 6.711353 6.091837 7.452588 14.704124 6.973328 44 H 3.263084 3.954708 4.085545 10.978411 4.118128 45 H 2.526081 4.187406 2.767279 9.223266 3.753214 46 H 5.648328 6.986842 2.989976 9.638047 6.684659 47 H 6.643144 7.932916 3.470420 10.546636 7.753330 48 H 6.086304 6.954972 4.179109 11.326753 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522538 1.504352 2.481238 17 C 7.214763 4.789604 4.817591 3.915573 4.672448 18 C 6.681893 4.387865 4.269909 3.670713 4.346585 19 C 10.396052 8.971871 8.927514 8.919752 9.263273 20 C 7.401562 5.369090 5.282515 4.933462 5.478187 21 C 8.388078 6.412011 6.528090 6.146236 6.768950 22 C 9.270453 7.492075 7.594621 7.344524 7.885111 23 C 9.277124 7.683344 7.628588 7.543235 7.934192 24 C 8.395054 6.839665 6.597500 6.598948 6.872917 25 C 7.416395 5.641223 5.342339 5.236995 5.562475 26 C 3.319585 2.518513 1.525002 2.538038 2.997854 27 C 3.753811 3.588187 2.534659 3.622758 3.664213 28 C 4.417593 4.729976 3.809727 4.770056 4.655049 29 C 4.715405 5.090299 4.354601 5.125925 5.093126 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081053 2.858480 3.602578 4.874222 5.926035 34 H 4.417097 2.666544 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131765 5.747494 5.876880 4.951727 5.671576 37 H 8.626697 6.565170 6.820555 6.312868 7.046643 38 H 10.105438 8.352820 8.556165 8.275198 8.863435 39 H 8.648179 7.296783 6.938581 7.074613 7.214795 40 H 6.871223 5.155250 4.626769 4.613642 4.791281 41 H 4.049897 3.829037 2.726348 3.862650 3.817544 42 H 5.548066 6.138614 5.438495 6.176473 6.056382 43 H 5.011827 5.081147 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810761 4.223002 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092717 4.227578 2.788825 2.170513 1.092475 47 H 6.849814 4.710394 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718282 1.402677 26 C 3.865285 6.247863 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518399 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553129 12.906216 9.546101 30 C 5.875525 8.224673 7.967878 12.730212 9.097205 31 C 4.534458 6.863064 6.616156 11.491182 7.769879 32 H 6.779096 7.959117 7.076873 8.932379 7.177175 33 H 5.731349 7.622708 7.225770 11.308408 8.093553 34 H 2.422300 4.171971 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741354 2.729880 4.583012 2.163436 38 H 6.866341 5.069025 4.648033 2.675585 3.408045 39 H 6.187515 5.883573 4.634031 2.675963 3.408639 40 H 3.784649 4.035373 2.687914 4.592330 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379335 5.139163 5.008483 9.884912 6.130427 45 H 2.556997 3.927577 3.540479 8.132488 4.485905 46 H 2.766967 4.795890 4.187358 8.573603 5.083723 47 H 2.690367 4.482026 4.395353 9.436033 5.582104 48 H 3.436368 5.706800 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036100 9.076942 9.030516 7.921748 6.711689 27 C 8.697519 9.604569 9.358080 8.135701 7.051833 28 C 10.080761 10.987754 10.716411 9.471823 8.412620 29 C 10.846398 11.853072 11.707764 10.517459 9.376814 30 C 10.332237 11.439092 11.456815 10.361064 9.131147 31 C 8.978959 10.109842 10.189425 9.146386 7.884606 32 H 7.953420 8.405632 8.137953 7.374132 6.863316 33 H 9.106180 10.073664 10.139016 9.241045 8.182243 34 H 5.102341 5.998096 5.845656 4.729256 3.534877 35 H 6.804447 8.074369 8.403125 7.546236 6.171273 36 H 2.932160 4.252794 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411131 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246794 9.039212 8.661635 7.387490 6.404955 42 H 11.923441 12.919001 12.744598 11.533576 10.414941 43 H 11.065230 12.224283 12.324731 11.274510 10.011871 44 H 7.094945 8.253681 8.566949 7.790821 6.554457 45 H 5.426290 6.526787 6.825526 6.107138 4.917418 46 H 6.440457 7.428090 7.307360 6.150519 4.919924 47 H 6.779502 7.936373 8.091964 7.127359 5.814959 48 H 7.831839 8.934887 8.934874 7.822105 6.539893 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626032 5.614262 6.433263 7.194600 7.204506 33 H 3.176279 3.711887 4.125806 4.112256 3.624208 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340594 9.143455 10.514101 11.166339 10.527683 38 H 10.055287 10.628591 12.014155 12.850220 12.390131 39 H 8.143767 8.172658 9.454013 10.591805 10.577430 40 H 5.892787 6.116257 7.454018 8.466868 8.313123 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938691 4.996660 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653333 4.731676 5.436122 5.219455 47 H 4.007230 4.726323 5.636801 5.956639 5.402029 48 H 2.666369 3.192232 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469447 0.000000 33 H 3.117033 4.163293 0.000000 34 H 4.434857 5.044007 4.993933 0.000000 35 H 2.835623 7.123658 4.774171 3.473888 0.000000 36 H 7.861271 8.764086 8.543538 5.214780 5.207965 37 H 9.150642 8.408859 9.278474 5.630706 6.818250 38 H 11.044628 9.160909 10.911519 7.021590 8.942629 39 H 9.440458 7.427853 9.520320 5.018665 8.083984 40 H 7.126351 6.498496 7.599627 2.751374 5.630529 41 H 3.369672 5.279341 4.275038 3.172778 4.523958 42 H 3.390752 7.975474 4.879323 6.933501 6.066878 43 H 2.136528 7.992446 4.119444 6.556798 4.579393 44 H 2.813769 5.156423 2.672539 3.645166 2.555729 45 H 4.109713 4.603857 3.784605 2.558796 3.023236 46 H 4.246722 7.427923 6.272323 2.645042 3.063049 47 H 4.425812 8.602357 6.839896 3.872953 2.511969 48 H 3.061886 7.887110 5.750237 3.741000 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312093 0.000000 38 H 4.712100 2.456398 0.000000 39 H 6.303055 4.960267 4.307108 0.000000 40 H 4.764328 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803437 10.084959 7.322851 5.424620 42 H 11.096205 12.249378 13.921538 11.566289 9.484645 43 H 9.735224 11.177741 13.144248 11.542868 9.235226 44 H 6.030016 7.106978 9.060935 8.305957 6.113285 45 H 4.832913 5.529077 7.345062 6.678263 4.606689 46 H 5.806803 6.876029 8.452957 6.377246 4.041473 47 H 5.372137 6.964921 8.865002 7.546069 5.158731 48 H 6.702954 8.111822 9.923882 8.087083 5.702598 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771736 0.000000 46 H 3.494472 6.390173 6.053966 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528180141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000021 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3150 1521. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000035 0.000000812 0.000000324 2 9 0.000000294 0.000001143 0.000000715 3 9 -0.000000538 0.000000290 -0.000000150 4 8 -0.000000174 -0.000000062 -0.000000133 5 7 0.000000677 -0.000000109 0.000000264 6 7 0.000000947 -0.000000710 0.000000175 7 7 0.000001012 -0.000000593 0.000000395 8 7 -0.000000291 0.000000092 -0.000000084 9 7 -0.000000436 -0.000002076 -0.000001219 10 6 0.000001007 -0.000000803 0.000000149 11 6 0.000001105 -0.000000072 0.000000425 12 6 0.000000448 0.000000108 0.000000410 13 6 0.000000056 0.000000353 0.000000125 14 6 -0.000000217 0.000000727 0.000000241 15 6 -0.000000666 0.000000807 0.000000002 16 6 -0.000000018 0.000000480 0.000000125 17 6 0.000000001 0.000000319 0.000000173 18 6 -0.000000131 -0.000000026 -0.000000046 19 6 -0.000000167 -0.000001876 -0.000000835 20 6 -0.000000183 -0.000000477 -0.000000227 21 6 -0.000000027 -0.000000583 -0.000000356 22 6 -0.000000135 -0.000000989 -0.000000504 23 6 -0.000000375 -0.000001269 -0.000000789 24 6 -0.000000471 -0.000001163 -0.000000930 25 6 -0.000000426 -0.000000757 -0.000000572 26 6 -0.000000062 0.000000540 0.000000237 27 6 -0.000000259 0.000000330 -0.000000017 28 6 -0.000000278 0.000000454 0.000000101 29 6 -0.000000188 0.000000903 0.000000314 30 6 0.000000070 0.000001105 0.000000481 31 6 0.000000155 0.000000898 0.000000528 32 1 0.000001082 -0.000001208 0.000000030 33 1 0.000000955 0.000000156 0.000000613 34 1 -0.000000189 -0.000000155 -0.000000153 35 1 -0.000000058 0.000000975 0.000000422 36 1 0.000000087 0.000000352 0.000000203 37 1 0.000000190 -0.000000384 -0.000000105 38 1 0.000000088 -0.000001145 -0.000000471 39 1 -0.000000629 -0.000001409 -0.000000979 40 1 -0.000000565 -0.000000633 -0.000000587 41 1 -0.000000371 0.000000010 -0.000000218 42 1 -0.000000210 0.000001012 0.000000356 43 1 0.000000173 0.000001407 0.000000752 44 1 0.000000690 0.000000500 0.000000552 45 1 0.000000579 0.000000064 0.000000375 46 1 -0.000000887 0.000000550 -0.000000224 47 1 -0.000000872 0.000001088 0.000000043 48 1 -0.000000759 0.000001024 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000040 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= -3.32D-11 DEPred=-1.50D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.43390634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 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=-1.500039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679284 12.653626 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766422 4.199174 11.971753 10 6 0 3.039805 11.829202 5.581819 11 6 0 1.457599 12.233514 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681220 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819973 5.786431 10.912739 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265780 5.345118 9.011979 25 6 0 1.325318 5.920492 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436038 2.100112 32 1 0 3.998003 11.886372 6.081036 33 1 0 0.798200 12.634441 3.524738 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020723 6.775708 10.485747 38 1 0 0.630768 5.739082 11.979696 39 1 0 3.190651 4.948038 8.607393 40 1 0 1.513752 5.969318 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471545 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490824 6.496988 3.635827 47 1 0 -2.265869 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883064 5.609919 2.853086 0.000000 6 N 5.940217 5.185092 6.193179 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699270 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975552 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202770 6.762266 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153550 25 C 4.981850 7.996989 8.961054 4.468053 6.129996 26 C 5.268144 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820388 4.797005 3.125481 33 H 6.775797 3.409984 5.107015 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851773 37 H 4.423352 8.746761 11.359933 6.573339 7.305080 38 H 6.769947 10.822333 12.672199 7.978544 8.813836 39 H 7.122432 9.754841 9.733842 5.794103 7.481657 40 H 4.926476 7.376935 7.951183 3.621251 5.634078 41 H 6.560886 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196309 11.292811 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978806 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416536 6.486573 1.163234 9.130108 20 C 5.645797 7.885283 2.462908 5.393072 6.872481 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534988 4.877864 3.510335 8.358316 23 C 7.209310 9.425740 5.089825 2.592202 8.194229 24 C 6.387422 8.565376 4.252132 3.510752 7.376209 25 C 5.554384 7.757640 2.871245 4.833405 6.675340 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395692 4.503187 5.181388 11.507772 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914087 6.303702 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687476 1.081956 33 H 3.232378 2.149389 6.170395 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209986 37 H 6.924967 9.126969 4.073590 5.635911 8.128604 38 H 8.113086 10.343743 5.835922 3.493380 9.155646 39 H 6.647529 8.716815 4.891954 3.494457 7.518462 40 H 5.144609 7.245258 2.525594 5.647240 6.244017 41 H 4.187489 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255962 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986855 2.989971 9.638037 6.684664 47 H 6.643143 7.932921 3.470417 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971876 8.927517 8.919751 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270433 7.492054 7.594609 7.344519 7.885112 23 C 9.277143 7.683347 7.628590 7.543234 7.934186 24 C 8.395109 6.839692 6.597517 6.598951 6.872905 25 C 7.416448 5.641252 5.342357 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926046 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626634 6.565119 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648265 7.296828 6.938608 7.074618 7.214778 40 H 6.871312 5.155305 4.626805 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081147 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992589 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491184 7.769878 32 H 6.779103 7.959120 7.076885 8.932422 7.177196 33 H 5.731346 7.622690 7.225766 11.308428 8.093556 34 H 2.422300 4.171969 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379327 5.139146 5.008473 9.884915 6.130422 45 H 2.556995 3.927565 3.540472 8.132491 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582103 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030517 7.921764 6.711706 27 C 8.697507 9.604559 9.358083 8.135718 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846385 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439081 11.456816 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884621 32 H 7.953401 8.405623 8.137991 7.374214 6.863391 33 H 9.106149 10.073642 10.139032 9.241095 8.182290 34 H 5.102328 5.998086 5.845658 4.729272 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246783 9.039202 8.661639 7.387509 6.404974 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790844 6.554480 45 H 5.426259 6.526764 6.825527 6.107164 4.917446 46 H 6.440460 7.428090 7.307351 6.150502 4.919907 47 H 6.779513 7.936380 8.091958 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433245 7.194581 7.204489 33 H 3.176297 3.711916 4.125836 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143430 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454042 10.591832 10.577456 40 H 5.892820 6.116292 7.454050 8.466897 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861267 8.764086 8.543515 5.214778 5.207965 37 H 9.150614 8.408803 9.278409 5.630682 6.818240 38 H 11.044608 9.160875 10.911477 7.021574 8.942624 39 H 9.440484 7.427973 9.520399 5.018691 8.083991 40 H 7.126379 6.498610 7.599707 2.751418 5.630537 41 H 3.369672 5.279331 4.275070 3.172779 4.523959 42 H 3.390752 7.975453 4.879344 6.933502 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061889 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803414 10.084942 7.322882 5.424658 42 H 11.096203 12.249353 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144228 11.542893 9.235252 44 H 6.029997 7.106924 9.060899 8.305997 6.113330 45 H 4.832899 5.529021 7.345025 6.678306 4.606743 46 H 5.806809 6.876037 8.452961 6.377223 4.041445 47 H 5.372149 6.964943 8.865016 7.546039 5.158695 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494478 6.390178 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524902324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000022 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1110 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000036 0.000000796 0.000000424 2 9 0.000000351 0.000001137 0.000000682 3 9 -0.000000495 0.000000260 -0.000000165 4 8 -0.000000169 -0.000000070 -0.000000099 5 7 0.000000977 -0.000000299 0.000000508 6 7 0.000000489 -0.000000438 -0.000000068 7 7 0.000001391 -0.000000407 0.000000262 8 7 -0.000000183 0.000000078 -0.000000019 9 7 -0.000000424 -0.000002087 -0.000001213 10 6 0.000001021 -0.000000986 0.000000284 11 6 0.000000601 -0.000000386 0.000000525 12 6 0.000000692 0.000000361 0.000000357 13 6 -0.000000010 0.000000329 0.000000198 14 6 -0.000000201 0.000000659 0.000000148 15 6 -0.000000740 0.000000874 0.000000011 16 6 -0.000000112 0.000000436 0.000000256 17 6 -0.000000013 0.000000339 0.000000155 18 6 -0.000000077 0.000000027 -0.000000249 19 6 -0.000000278 -0.000001781 -0.000000926 20 6 -0.000000188 -0.000000455 -0.000000383 21 6 -0.000000023 -0.000000634 -0.000000272 22 6 -0.000000126 -0.000001034 -0.000000482 23 6 -0.000000283 -0.000001317 -0.000000809 24 6 -0.000000453 -0.000001143 -0.000000805 25 6 -0.000000433 -0.000000702 -0.000000580 26 6 -0.000000035 0.000000507 0.000000198 27 6 -0.000000277 0.000000297 0.000000046 28 6 -0.000000342 0.000000524 0.000000024 29 6 -0.000000146 0.000000873 0.000000321 30 6 0.000000031 0.000001095 0.000000602 31 6 0.000000089 0.000000920 0.000000450 32 1 0.000001155 -0.000001192 0.000000044 33 1 0.000000985 0.000000225 0.000000565 34 1 -0.000000177 -0.000000143 -0.000000190 35 1 -0.000000042 0.000000995 0.000000435 36 1 0.000000010 0.000000361 0.000000181 37 1 0.000000166 -0.000000450 -0.000000085 38 1 0.000000057 -0.000001179 -0.000000488 39 1 -0.000000621 -0.000001358 -0.000000981 40 1 -0.000000518 -0.000000616 -0.000000550 41 1 -0.000000386 -0.000000001 -0.000000193 42 1 -0.000000211 0.000001016 0.000000350 43 1 0.000000184 0.000001410 0.000000741 44 1 0.000000688 0.000000460 0.000000644 45 1 0.000000573 0.000000067 0.000000276 46 1 -0.000000852 0.000000547 -0.000000206 47 1 -0.000000855 0.000001078 0.000000031 48 1 -0.000000758 0.000001006 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000629 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 0.000000053 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= 3.73D-11 DEPred=-1.50D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.33031687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 -0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20480 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09002 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00001 -0.00001 3.11671 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 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0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000036 0.000004 NO Predicted change in Energy=-2.222020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965502 7.979807 6.699716 2 9 0 -1.992311 10.817554 2.789945 3 9 0 2.392314 9.343738 -0.040622 4 8 0 1.083735 8.428029 4.481592 5 7 0 1.110688 11.215297 5.090259 6 7 0 2.126700 10.941875 5.936934 7 7 0 2.679323 12.653586 4.564459 8 7 0 -0.489483 7.380068 6.492421 9 7 0 3.766436 4.199204 11.971756 10 6 0 3.039821 11.829172 5.581831 11 6 0 1.457635 12.233487 4.281779 12 6 0 -0.109576 10.439136 5.114531 13 6 0 -0.053060 9.196332 4.183065 14 6 0 -1.352620 8.344864 4.380032 15 6 0 -1.370237 7.119809 3.456188 16 6 0 -1.475519 7.895928 5.810566 17 6 0 -2.183677 7.277711 8.054572 18 6 0 -0.864123 7.030264 7.772278 19 6 0 2.981154 4.681244 11.261768 20 6 0 0.123519 6.433294 8.681888 21 6 0 -0.110679 6.362341 10.063641 22 6 0 0.819950 5.786385 10.912732 23 6 0 2.016246 5.273117 10.389651 24 6 0 2.265813 5.345189 9.011988 25 6 0 1.325346 5.920555 8.171778 26 6 0 0.072411 9.645730 2.731194 27 6 0 1.188932 9.284079 1.975295 28 6 0 1.303893 9.708452 0.660221 29 6 0 0.340389 10.492293 0.044438 30 6 0 -0.778143 10.860164 0.785751 31 6 0 -0.891004 10.436042 2.100111 32 1 0 3.998015 11.886336 6.081058 33 1 0 0.798250 12.634412 3.524714 34 1 0 0.897256 7.979437 5.330463 35 1 0 -2.210779 8.980031 4.144368 36 1 0 -2.733871 7.070130 8.961167 37 1 0 -1.020775 6.775605 10.485736 38 1 0 0.630723 5.738993 11.979684 39 1 0 3.190706 4.948157 8.607408 40 1 0 1.513801 5.969423 7.105210 41 1 0 1.961266 8.671022 2.422523 42 1 0 0.463668 10.805035 -0.986296 43 1 0 -1.564410 11.471551 0.356839 44 1 0 -0.941917 11.087666 4.836913 45 1 0 -0.251067 10.115333 6.147006 46 1 0 -0.490842 6.496995 3.635824 47 1 0 -2.265887 6.520292 3.637775 48 1 0 -1.371865 7.427846 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928106 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638675 4.246594 4.795969 0.000000 5 N 5.447392 3.883072 5.609923 2.853080 0.000000 6 N 5.940220 5.185100 6.193203 3.086296 1.350518 7 N 7.633321 5.323916 5.678401 4.517532 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385839 9 N 9.349136 12.699267 13.139698 9.010128 10.180057 10 C 7.220194 5.842975 6.181313 4.074871 2.083277 11 C 6.595784 4.016537 5.282747 3.828999 1.345632 12 C 4.088695 3.015227 5.833949 2.422633 1.446395 13 C 4.036804 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715501 3.808435 5.597350 2.963928 5.059466 16 C 1.737145 4.234044 7.161891 2.932420 4.269135 17 C 1.714591 6.346921 9.525772 4.976484 5.928286 18 C 2.543190 6.359247 8.774848 4.071426 5.348608 19 C 8.188745 11.582808 12.240490 7.975549 9.180414 20 C 3.982807 7.642870 9.471023 4.747996 6.061505 21 C 4.699170 8.734765 10.828196 6.070664 7.055314 22 C 6.073734 9.959977 11.623384 6.957545 7.966103 23 C 6.764584 10.225696 11.202766 6.762264 8.013307 24 C 6.297179 9.316234 9.897178 5.605863 7.153491 25 C 4.981853 7.996973 8.961033 4.468028 6.129937 26 C 5.268149 2.374805 3.627136 2.359971 3.017738 27 C 6.424999 3.624294 2.348533 2.650549 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683284 29 C 7.844376 3.617332 2.353043 4.949958 5.155231 30 C 6.932243 2.343675 3.610296 4.800115 4.714085 31 C 5.611863 1.354363 4.068912 3.688246 3.681711 32 H 8.008388 6.917928 6.820414 4.797000 3.125481 33 H 6.775827 3.409999 5.106975 4.323283 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251775 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257898 10.605624 6.040248 6.851786 37 H 4.423349 8.746796 11.359960 6.573372 7.305147 38 H 6.769944 10.822357 12.672219 7.978566 8.813878 39 H 7.122436 9.754813 9.733806 5.794066 7.481568 40 H 4.926482 7.376904 7.951145 3.621198 5.633979 41 H 6.560885 4.513687 2.589485 2.251415 3.783336 42 H 8.877832 4.504662 2.597954 5.994367 6.124661 43 H 7.374784 2.555546 4.510125 5.769686 5.443076 44 H 4.150147 2.316542 6.160254 3.362021 2.072115 45 H 3.497731 3.846415 6.772707 2.720716 2.044752 46 H 4.208339 4.651575 5.471086 2.631256 5.190631 47 H 3.463398 4.388635 6.572769 3.946068 5.962720 48 H 4.611382 3.467146 4.882057 3.366144 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454150 6.447353 0.000000 9 N 9.196272 11.292760 7.632422 0.000000 10 C 1.321811 1.358183 5.751495 9.978754 0.000000 11 C 2.203508 1.322465 5.677489 11.358522 2.087324 12 C 2.435165 3.603377 3.376507 10.048968 3.474086 13 C 3.297626 4.423120 2.970253 10.011171 4.295848 14 C 4.612384 5.903869 2.477503 10.051144 5.733958 15 C 5.743767 6.946214 3.172093 10.364856 6.793017 16 C 4.719083 6.438230 1.305107 8.894050 5.992581 17 C 6.040682 8.045476 2.306748 7.760501 7.356302 18 C 5.254923 7.380235 1.378678 6.862404 6.562649 19 C 8.263138 10.416490 6.486574 1.163234 9.130060 20 C 5.645778 7.885264 2.462908 5.393073 6.872457 21 C 6.558027 8.809363 3.732677 4.832399 7.739413 22 C 7.283216 9.535003 4.877867 3.510335 8.358326 23 C 7.209279 9.425702 5.089826 2.592202 8.194187 24 C 6.387347 8.565288 4.252129 3.510752 7.376117 25 C 5.554309 7.757558 2.871241 4.833405 6.675253 26 C 4.022048 4.382242 4.426712 11.344534 4.658227 27 C 4.395712 4.503179 5.181386 11.507768 4.786481 28 C 5.481063 5.080226 6.530859 12.820560 5.633218 29 C 6.173698 5.529231 7.207712 13.914082 6.303722 30 C 5.914346 5.426700 6.690327 13.789427 6.206305 31 C 4.907507 4.872140 5.365872 12.571367 5.432732 32 H 2.101094 2.151207 6.372857 9.687412 1.081956 33 H 3.232378 2.149389 6.170386 12.301032 3.147187 34 H 3.264258 5.060651 1.905895 8.162667 4.412962 35 H 5.086832 6.130627 3.322061 10.947667 6.144324 36 H 6.910973 8.933571 3.350827 7.717503 8.209989 37 H 6.925028 9.127043 4.073600 5.635910 8.128670 38 H 8.113123 10.343787 5.835927 3.493380 9.155685 39 H 6.647420 8.716684 4.891948 3.494457 7.518328 40 H 5.144492 7.245129 2.525585 5.647239 6.243884 41 H 4.187509 4.578680 4.923089 10.697834 4.595479 42 H 7.121483 6.255969 8.280706 14.914972 7.129216 43 H 6.711357 6.091843 7.452588 14.704123 6.973334 44 H 3.263084 3.954709 4.085546 10.978410 4.118128 45 H 2.526080 4.187406 2.767278 9.223265 3.753214 46 H 5.648327 6.986839 2.989978 9.638051 6.684657 47 H 6.643143 7.932915 3.470422 10.546639 7.753328 48 H 6.086305 6.954972 4.179110 11.326757 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393561 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901539 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214765 4.789607 4.817592 3.915573 4.672446 18 C 6.681892 4.387866 4.269909 3.670713 4.346585 19 C 10.396044 8.971869 8.927514 8.919753 9.263276 20 C 7.401558 5.369090 5.282515 4.933462 5.478188 21 C 8.388081 6.412016 6.528093 6.146237 6.768950 22 C 9.270454 7.492078 7.594623 7.344525 7.885112 23 C 9.277117 7.683343 7.628588 7.543236 7.934195 24 C 8.395039 6.839659 6.597497 6.598948 6.872921 25 C 7.416381 5.641217 5.342335 5.236994 5.562478 26 C 3.319585 2.518513 1.525002 2.538038 2.997854 27 C 3.753809 3.588187 2.534659 3.622758 3.664212 28 C 4.417592 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090299 4.354601 5.125925 5.093126 30 C 4.371148 4.400294 3.851730 4.424434 4.633796 31 C 3.675131 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638133 7.643811 33 H 1.081053 2.858480 3.602575 4.874222 5.926034 34 H 4.417092 2.666544 1.923657 2.469575 3.064864 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131768 5.747498 5.876881 4.951727 5.671574 37 H 8.626708 6.565180 6.820561 6.312869 7.046641 38 H 10.105444 8.352826 8.556169 8.275199 8.863435 39 H 8.648158 7.296773 6.938575 7.074612 7.214800 40 H 6.871202 5.155239 4.626762 4.613641 4.791286 41 H 4.049893 3.829037 2.726348 3.862650 3.817543 42 H 5.548068 6.138614 5.438495 6.176473 6.056381 43 H 5.011832 5.081148 4.701149 5.099717 5.346150 44 H 2.716419 1.091080 2.189687 2.810762 4.223002 45 H 3.299290 1.091271 2.177346 2.733163 4.179259 46 H 6.092714 4.227578 2.788825 2.170513 1.092475 47 H 6.849814 4.710395 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432949 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740267 6.610841 5.699174 0.000000 20 C 3.597320 2.535688 1.469421 4.229839 0.000000 21 C 4.722640 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406234 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764153 2.486931 3.718283 1.402677 26 C 3.865285 6.247864 5.755892 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518399 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553129 12.906216 9.546101 30 C 5.875525 8.224674 7.967879 12.730212 9.097205 31 C 4.534458 6.863065 6.616156 11.491182 7.769879 32 H 6.779092 7.959114 7.076867 8.932363 7.177165 33 H 5.731350 7.622713 7.225771 11.308402 8.093551 34 H 2.422300 4.171971 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607651 2.940788 37 H 4.828989 2.741352 2.729880 4.583013 2.163436 38 H 6.866341 5.069024 4.648033 2.675586 3.408045 39 H 6.187515 5.883574 4.634032 2.675963 3.408639 40 H 3.784648 4.035375 2.687915 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751448 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521972 8.787882 8.672034 13.626734 9.876212 44 H 3.379338 5.139169 5.008486 9.884912 6.130429 45 H 2.556997 3.927580 3.540480 8.132488 4.485906 46 H 2.766967 4.795888 4.187358 8.573606 5.083725 47 H 2.690367 4.482024 4.395353 9.436037 5.582105 48 H 3.436368 5.706799 5.403095 10.241349 6.526056 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036103 9.076945 9.030515 7.921744 6.711686 27 C 8.697522 9.604571 9.358080 8.135697 7.051830 28 C 10.080763 10.987756 10.716411 9.471819 8.412616 29 C 10.846400 11.853074 11.707764 10.517456 9.376811 30 C 10.332239 11.439094 11.456815 10.361061 9.131144 31 C 8.978962 10.109845 10.189424 9.146383 7.884603 32 H 7.953418 8.405627 8.137939 7.374109 6.863294 33 H 9.106185 10.073667 10.139011 9.241033 8.182231 34 H 5.102344 5.998098 5.845656 4.729253 3.534873 35 H 6.804448 8.074369 8.403125 7.546235 6.171272 36 H 2.932158 4.252793 5.275740 5.289124 4.292074 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246796 9.039214 8.661635 7.387487 6.404951 42 H 11.923444 12.919003 12.744598 11.533573 10.414938 43 H 11.065232 12.224286 12.324731 11.274507 10.011868 44 H 7.094952 8.253686 8.566949 7.790817 6.554452 45 H 5.426296 6.526792 6.825525 6.107133 4.917412 46 H 6.440457 7.428091 7.307363 6.150523 4.919929 47 H 6.779500 7.936372 8.091967 7.127364 5.814965 48 H 7.831839 8.934888 8.934876 7.822108 6.539897 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626035 5.614266 6.433269 7.194607 7.204512 33 H 3.176277 3.711881 4.125801 4.112253 3.624209 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107026 36 H 7.302157 8.312181 9.600520 10.033460 9.220990 37 H 8.340599 9.143460 10.514106 11.166344 10.527688 38 H 10.055291 10.628595 12.014159 12.850224 12.390135 39 H 8.143762 8.172652 9.454007 10.591799 10.577425 40 H 5.892780 6.116250 7.454011 8.466862 8.313117 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997787 4.938689 4.996658 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324176 3.653332 4.731675 5.436120 5.219454 47 H 4.007230 4.726323 5.636801 5.956638 5.402028 48 H 2.666369 3.192231 3.926181 4.231803 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469451 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044002 4.993929 0.000000 35 H 2.835624 7.123658 4.774173 3.473888 0.000000 36 H 7.861273 8.764083 8.543544 5.214781 5.207965 37 H 9.150647 8.408865 9.278486 5.630710 6.818251 38 H 11.044632 9.160910 10.911526 7.021593 8.942630 39 H 9.440453 7.427821 9.520302 5.018659 8.083983 40 H 7.126345 6.498467 7.599608 2.751365 5.630528 41 H 3.369672 5.279344 4.275031 3.172778 4.523959 42 H 3.390752 7.975482 4.879321 6.933501 6.066879 43 H 2.136528 7.992453 4.119446 6.556798 4.579393 44 H 2.813768 5.156423 2.672540 3.645167 2.555730 45 H 4.109712 4.603856 3.784606 2.558797 3.023234 46 H 4.246721 7.427921 6.272319 2.645043 3.063049 47 H 4.425812 8.602356 6.839896 3.872954 2.511969 48 H 3.061886 7.887111 5.750235 3.741001 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312089 0.000000 38 H 4.712098 2.456398 0.000000 39 H 6.303057 4.960267 4.307108 0.000000 40 H 4.764331 4.301391 4.959175 2.472164 0.000000 41 H 8.207376 8.803442 10.084963 7.322845 5.424613 42 H 11.096206 12.249383 13.921542 11.566283 9.484639 43 H 9.735225 11.177746 13.144252 11.542863 9.235221 44 H 6.030022 7.106989 9.060943 8.305948 6.113275 45 H 4.832916 5.529088 7.345069 6.678255 4.606678 46 H 5.806801 6.876028 8.452957 6.377252 4.041481 47 H 5.372134 6.964916 8.865000 7.546076 5.158740 48 H 6.702952 8.111821 9.923882 8.087088 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483070 5.997108 4.539375 0.000000 45 H 4.566424 7.202120 6.090175 1.771736 0.000000 46 H 3.494471 6.390171 6.053965 4.766587 4.410884 47 H 4.896049 6.869608 5.980934 4.904256 4.824941 48 H 3.557452 5.127817 4.538180 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528931720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000025 -0.000010 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2459 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3150 1521. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000011 0.000000811 0.000000298 2 9 0.000000281 0.000001146 0.000000722 3 9 -0.000000548 0.000000295 -0.000000145 4 8 -0.000000177 -0.000000062 -0.000000144 5 7 0.000000654 -0.000000045 0.000000201 6 7 0.000001033 -0.000000777 0.000000259 7 7 0.000000891 -0.000000637 0.000000388 8 7 -0.000000317 0.000000094 -0.000000082 9 7 -0.000000410 -0.000002091 -0.000001195 10 6 0.000001014 -0.000000766 0.000000126 11 6 0.000001217 0.000000019 0.000000391 12 6 0.000000379 0.000000050 0.000000415 13 6 0.000000063 0.000000330 0.000000106 14 6 -0.000000220 0.000000738 0.000000250 15 6 -0.000000653 0.000000802 0.000000006 16 6 -0.000000032 0.000000513 0.000000041 17 6 0.000000010 0.000000313 0.000000187 18 6 -0.000000133 -0.000000046 0.000000027 19 6 -0.000000266 -0.000001820 -0.000000925 20 6 -0.000000182 -0.000000483 -0.000000199 21 6 0.000000011 -0.000000593 -0.000000372 22 6 -0.000000078 -0.000001011 -0.000000525 23 6 -0.000000393 -0.000001257 -0.000000795 24 6 -0.000000470 -0.000001177 -0.000000870 25 6 -0.000000429 -0.000000770 -0.000000526 26 6 -0.000000055 0.000000544 0.000000252 27 6 -0.000000254 0.000000335 -0.000000029 28 6 -0.000000267 0.000000441 0.000000114 29 6 -0.000000186 0.000000906 0.000000312 30 6 0.000000071 0.000001112 0.000000462 31 6 0.000000156 0.000000897 0.000000540 32 1 0.000001064 -0.000001210 0.000000023 33 1 0.000000975 0.000000128 0.000000647 34 1 -0.000000183 -0.000000157 -0.000000146 35 1 -0.000000061 0.000000972 0.000000425 36 1 0.000000095 0.000000350 0.000000203 37 1 0.000000189 -0.000000374 -0.000000101 38 1 0.000000098 -0.000001141 -0.000000487 39 1 -0.000000643 -0.000001410 -0.000000971 40 1 -0.000000564 -0.000000637 -0.000000609 41 1 -0.000000369 0.000000010 -0.000000223 42 1 -0.000000210 0.000001012 0.000000357 43 1 0.000000172 0.000001407 0.000000754 44 1 0.000000686 0.000000510 0.000000538 45 1 0.000000575 0.000000060 0.000000406 46 1 -0.000000891 0.000000549 -0.000000228 47 1 -0.000000873 0.000001092 0.000000046 48 1 -0.000000759 0.000001029 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000052 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.64D-11 DEPred=-2.22D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-5.73779666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.499692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699716 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392331 9.343756 -0.040614 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110674 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936916 7 7 0 2.679282 12.653629 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199172 11.971754 10 6 0 3.039804 11.829203 5.581818 11 6 0 1.457597 12.233516 4.281791 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277722 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681219 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110650 6.362396 10.063648 22 6 0 0.819975 5.786434 10.912739 23 6 0 2.016238 5.273100 10.389650 24 6 0 2.265778 5.345114 9.011978 25 6 0 1.325316 5.920488 8.171769 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340398 10.492299 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100112 32 1 0 3.998002 11.886374 6.081035 33 1 0 0.798197 12.634443 3.524740 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020720 6.775715 10.485748 38 1 0 0.630771 5.739088 11.979697 39 1 0 3.190648 4.948031 8.607393 40 1 0 1.513749 5.969312 7.105195 41 1 0 1.961280 8.671034 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941929 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496987 3.635827 47 1 0 -2.265868 6.520279 3.637769 48 1 0 -1.371842 7.427835 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193177 3.086292 1.350519 7 N 7.633304 5.323901 5.678410 4.517554 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385850 9 N 9.349135 12.699271 13.139705 9.010133 10.180084 10 C 7.220186 5.842962 6.181295 4.074880 2.083277 11 C 6.595761 4.016523 5.282766 3.829022 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928275 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240496 7.975553 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734745 10.828182 6.070646 7.055281 22 C 6.073735 9.959961 11.623372 6.957530 7.966081 23 C 6.764583 10.225696 11.202771 6.762267 8.013328 24 C 6.297176 9.316251 9.897201 5.605886 7.153553 25 C 4.981849 7.996990 8.961055 4.468055 6.129999 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820386 4.797006 3.125481 33 H 6.775795 3.409984 5.107018 4.323311 2.135986 34 H 4.098262 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746758 11.359931 6.573337 7.305076 38 H 6.769947 10.822331 12.672198 7.978543 8.813833 39 H 7.122432 9.754843 9.733845 5.794106 7.481663 40 H 4.926475 7.376937 7.951186 3.621254 5.634084 41 H 6.560886 4.513688 2.589484 2.251417 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443067 44 H 4.150119 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572773 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447372 0.000000 9 N 9.196311 11.292814 7.632421 0.000000 10 C 1.321811 1.358183 5.751516 9.978809 0.000000 11 C 2.203509 1.322465 5.677502 11.358560 2.087323 12 C 2.435166 3.603378 3.376509 10.048977 3.474087 13 C 3.297620 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477503 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364845 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040685 8.045467 2.306748 7.760499 7.356302 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263174 10.416539 6.486573 1.163234 9.130111 20 C 5.645798 7.885284 2.462908 5.393072 6.872483 21 C 6.558001 8.809333 3.732671 4.832399 7.739389 22 C 7.283202 9.534987 4.877863 3.510336 8.358315 23 C 7.209311 9.425742 5.089825 2.592202 8.194231 24 C 6.387426 8.565381 4.252133 3.510752 7.376214 25 C 5.554388 7.757645 2.871246 4.833405 6.675345 26 C 4.022032 4.382245 4.426713 11.344539 4.658217 27 C 4.395691 4.503188 5.181388 11.507773 4.786469 28 C 5.481038 5.080230 6.530861 12.820566 5.633201 29 C 6.173675 5.529225 7.207713 13.914088 6.303701 30 C 5.914327 5.426688 6.690327 13.789432 6.206285 31 C 4.907492 4.872131 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372881 9.687480 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264265 5.060676 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910974 8.933557 3.350827 7.717497 8.209986 37 H 6.924963 9.126965 4.073590 5.635911 8.128599 38 H 8.113083 10.343740 5.835922 3.493380 9.155643 39 H 6.647535 8.716823 4.891954 3.494457 7.518470 40 H 5.144616 7.245265 2.525594 5.647240 6.244025 41 H 4.187488 4.578699 4.923092 10.697840 4.595472 42 H 7.121459 6.255962 8.280707 14.914978 7.129193 43 H 6.711340 6.091825 7.452587 14.704128 6.973313 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526087 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986857 2.989971 9.638037 6.684664 47 H 6.643143 7.932922 3.470417 10.546627 7.753332 48 H 6.086296 6.954978 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901549 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396078 8.971877 8.927517 8.919752 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388046 6.411981 6.528073 6.146230 6.768953 22 C 9.270432 7.492052 7.594608 7.344519 7.885112 23 C 9.277145 7.683347 7.628590 7.543234 7.934186 24 C 8.395113 6.839694 6.597518 6.598951 6.872904 25 C 7.416452 5.641254 5.342359 5.236999 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417606 4.729976 3.809727 4.770056 4.655052 29 C 4.715411 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081054 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747480 5.876876 4.951728 5.671583 37 H 8.626629 6.565115 6.820524 6.312857 7.046651 38 H 10.105395 8.352784 8.556144 8.275192 8.863440 39 H 8.648271 7.296832 6.938611 7.074619 7.214777 40 H 6.871318 5.155309 4.626808 4.613650 4.791258 41 H 4.049918 3.829037 2.726348 3.862652 3.817547 42 H 5.548072 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081147 4.701149 5.099716 5.346153 44 H 2.716411 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959120 7.076886 8.932426 7.177197 33 H 5.731346 7.622689 7.225766 11.308430 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771112 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687912 4.592331 2.152666 41 H 4.887855 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923137 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130421 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582103 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036084 9.076930 9.030518 7.921765 6.711708 27 C 8.697506 9.604558 9.358083 8.135720 7.051853 28 C 10.080747 10.987744 10.716414 9.471841 8.412638 29 C 10.846384 11.853061 11.707767 10.517477 9.376831 30 C 10.332221 11.439080 11.456817 10.361080 9.131163 31 C 8.978943 10.109829 10.189426 9.146401 7.884622 32 H 7.953399 8.405623 8.137994 7.374219 6.863397 33 H 9.106146 10.073641 10.139033 9.241099 8.182294 34 H 5.102327 5.998085 5.845658 4.729274 3.534899 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289113 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661640 7.387511 6.404976 42 H 11.923427 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224270 12.324732 11.274525 10.011886 44 H 7.094913 8.253656 8.566949 7.790846 6.554482 45 H 5.426257 6.526762 6.825527 6.107166 4.917448 46 H 6.440460 7.428090 7.307351 6.150501 4.919907 47 H 6.779514 7.936381 8.091958 7.127338 5.814938 48 H 7.831841 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614248 6.433243 7.194579 7.204488 33 H 3.176299 3.711919 4.125839 4.112279 3.624219 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340564 9.143428 10.514074 11.166311 10.527653 38 H 10.055267 10.628572 12.014136 12.850201 12.390110 39 H 8.143797 8.172690 9.454045 10.591835 10.577458 40 H 5.892822 6.116295 7.454053 8.466900 8.313153 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117041 4.163293 0.000000 34 H 4.434857 5.044018 4.993953 0.000000 35 H 2.835622 7.123660 4.774167 3.473888 0.000000 36 H 7.861266 8.764087 8.543514 5.214778 5.207965 37 H 9.150611 8.408799 9.278404 5.630680 6.818239 38 H 11.044607 9.160873 10.911474 7.021573 8.942623 39 H 9.440486 7.427982 9.520405 5.018694 8.083992 40 H 7.126382 6.498618 7.599714 2.751421 5.630538 41 H 3.369672 5.279330 4.275073 3.172779 4.523959 42 H 3.390752 7.975451 4.879346 6.933502 6.066877 43 H 2.136528 7.992428 4.119445 6.556798 4.579390 44 H 2.813770 5.156423 2.672528 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427926 6.272342 2.645037 3.063049 47 H 4.425813 8.602360 6.839903 3.872950 2.511967 48 H 3.061890 7.887105 5.750251 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803412 10.084941 7.322885 5.424661 42 H 11.096203 12.249351 13.921518 11.566318 9.484676 43 H 9.735218 11.177710 13.144227 11.542895 9.235254 44 H 6.029996 7.106920 9.060896 8.306000 6.113334 45 H 4.832899 5.529017 7.345022 6.678309 4.606747 46 H 5.806809 6.876038 8.452961 6.377222 4.041443 47 H 5.372149 6.964944 8.865018 7.546038 5.158692 48 H 6.702960 8.111827 9.923884 8.087067 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524466648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000027 0.000011 -0.000016 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2967. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3144 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1618 1399. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000083 0.000000764 0.000000464 2 9 0.000000347 0.000001137 0.000000687 3 9 -0.000000503 0.000000262 -0.000000154 4 8 -0.000000124 -0.000000079 -0.000000109 5 7 0.000000730 -0.000000365 0.000000430 6 7 0.000000672 -0.000000513 0.000000144 7 7 0.000001337 -0.000000640 0.000000452 8 7 -0.000000049 0.000000079 -0.000000134 9 7 -0.000000395 -0.000002105 -0.000001187 10 6 0.000001041 -0.000000726 0.000000026 11 6 0.000000861 -0.000000160 0.000000468 12 6 0.000000617 0.000000288 0.000000326 13 6 -0.000000038 0.000000280 0.000000224 14 6 -0.000000189 0.000000644 0.000000186 15 6 -0.000000760 0.000000891 0.000000019 16 6 -0.000000291 0.000000489 0.000000209 17 6 -0.000000090 0.000000374 0.000000104 18 6 -0.000000173 0.000000004 -0.000000089 19 6 -0.000000418 -0.000001691 -0.000001053 20 6 -0.000000156 -0.000000457 -0.000000396 21 6 -0.000000040 -0.000000635 -0.000000222 22 6 -0.000000070 -0.000001058 -0.000000499 23 6 -0.000000202 -0.000001370 -0.000000744 24 6 -0.000000441 -0.000001163 -0.000000717 25 6 -0.000000400 -0.000000708 -0.000000607 26 6 -0.000000035 0.000000517 0.000000198 27 6 -0.000000232 0.000000283 0.000000013 28 6 -0.000000362 0.000000549 -0.000000005 29 6 -0.000000133 0.000000856 0.000000342 30 6 0.000000052 0.000001086 0.000000597 31 6 0.000000046 0.000000958 0.000000414 32 1 0.000001091 -0.000001232 0.000000041 33 1 0.000000939 0.000000216 0.000000560 34 1 -0.000000188 -0.000000143 -0.000000179 35 1 -0.000000026 0.000000997 0.000000437 36 1 0.000000020 0.000000367 0.000000164 37 1 0.000000174 -0.000000440 -0.000000090 38 1 0.000000053 -0.000001159 -0.000000500 39 1 -0.000000642 -0.000001362 -0.000000994 40 1 -0.000000524 -0.000000626 -0.000000567 41 1 -0.000000387 -0.000000004 -0.000000179 42 1 -0.000000213 0.000001016 0.000000358 43 1 0.000000185 0.000001408 0.000000744 44 1 0.000000687 0.000000479 0.000000648 45 1 0.000000585 0.000000065 0.000000305 46 1 -0.000000839 0.000000542 -0.000000204 47 1 -0.000000844 0.000001082 0.000000026 48 1 -0.000000756 0.000001004 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000038 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= 9.09D-13 DEPred=-2.50D-11 R=-3.64D-02 Trust test=-3.64D-02 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.73184696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 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2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00001 -0.00001 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00001 -0.00001 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00001 -0.00001 -1.13758 D37 0.97682 -0.00000 0.00000 -0.00001 -0.00001 0.97682 D38 3.09100 0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07121 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D47 -1.08139 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.138277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979809 6.699716 2 9 0 -1.992312 10.817550 2.789943 3 9 0 2.392321 9.343745 -0.040618 4 8 0 1.083736 8.428029 4.481593 5 7 0 1.110683 11.215299 5.090259 6 7 0 2.126699 10.941878 5.936930 7 7 0 2.679311 12.653597 4.564462 8 7 0 -0.489483 7.380065 6.492419 9 7 0 3.766433 4.199197 11.971755 10 6 0 3.039815 11.829181 5.581829 11 6 0 1.457624 12.233495 4.281783 12 6 0 -0.109578 10.439134 5.114532 13 6 0 -0.053060 9.196331 4.183065 14 6 0 -1.352618 8.344860 4.380030 15 6 0 -1.370232 7.119805 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183675 7.277715 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981152 4.681238 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110669 6.362360 10.063643 22 6 0 0.819959 5.786403 10.912734 23 6 0 2.016244 5.273113 10.389650 24 6 0 2.265801 5.345164 9.011984 25 6 0 1.325336 5.920533 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284081 1.975297 28 6 0 1.303898 9.708456 0.660223 29 6 0 0.340393 10.492296 0.044440 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998010 11.886346 6.081054 33 1 0 0.798235 12.634420 3.524722 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980026 4.144365 36 1 0 -2.733868 7.070135 8.961168 37 1 0 -1.020756 6.775643 10.485740 38 1 0 0.630741 5.739027 11.979688 39 1 0 3.190687 4.948115 8.607402 40 1 0 1.513783 5.969385 7.105204 41 1 0 1.961270 8.671026 2.422525 42 1 0 0.463672 10.805038 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941921 11.087662 4.836914 45 1 0 -0.251068 10.115330 6.147007 46 1 0 -0.490836 6.496992 3.635824 47 1 0 -2.265881 6.520288 3.637773 48 1 0 -1.371858 7.427843 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447386 3.883070 5.609921 2.853081 0.000000 6 N 5.940218 5.185098 6.193196 3.086295 1.350518 7 N 7.633315 5.323913 5.678402 4.517538 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385841 9 N 9.349136 12.699268 13.139698 9.010128 10.180063 10 C 7.220190 5.842972 6.181307 4.074874 2.083277 11 C 6.595777 4.016533 5.282751 3.829006 1.345632 12 C 4.088689 3.015228 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715504 3.808435 5.597352 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932419 4.269135 17 C 1.714591 6.346919 9.525772 4.976483 5.928281 18 C 2.543190 6.359246 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180419 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734759 10.828190 6.070657 7.055300 22 C 6.073734 9.959972 11.623378 6.957539 7.966093 23 C 6.764584 10.225695 11.202766 6.762264 8.013311 24 C 6.297178 9.316240 9.897184 5.605870 7.153510 25 C 4.981852 7.996979 8.961039 4.468036 6.129956 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611861 1.354363 4.068912 3.688246 3.681709 32 H 8.008386 6.917925 6.820405 4.797001 3.125481 33 H 6.775817 3.409995 5.106985 4.323290 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040247 6.851780 37 H 4.423350 8.746784 11.359950 6.573359 7.305121 38 H 6.769945 10.822348 12.672211 7.978557 8.813860 39 H 7.122434 9.754823 9.733818 5.794078 7.481597 40 H 4.926480 7.376915 7.951158 3.621216 5.634013 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877832 4.504662 2.597954 5.994367 6.124658 43 H 7.374782 2.555546 4.510125 5.769686 5.443074 44 H 4.150139 2.316543 6.160255 3.362021 2.072115 45 H 3.497725 3.846416 6.772706 2.720715 2.044752 46 H 4.208342 4.651576 5.471090 2.631256 5.190632 47 H 3.463404 4.388635 6.572771 3.946068 5.962720 48 H 4.611385 3.467147 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454154 6.447358 0.000000 9 N 9.196281 11.292773 7.632421 0.000000 10 C 1.321811 1.358183 5.751500 9.978767 0.000000 11 C 2.203508 1.322465 5.677493 11.358530 2.087324 12 C 2.435165 3.603378 3.376508 10.048969 3.474087 13 C 3.297625 4.423122 2.970253 10.011171 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743767 6.946217 3.172091 10.364853 6.793018 16 C 4.719085 6.438231 1.305107 8.894050 5.992583 17 C 6.040681 8.045472 2.306748 7.760500 7.356300 18 C 5.254925 7.380236 1.378678 6.862404 6.562651 19 C 8.263146 10.416501 6.486574 1.163234 9.130072 20 C 5.645782 7.885268 2.462908 5.393073 6.872463 21 C 6.558015 8.809350 3.732675 4.832399 7.739401 22 C 7.283208 9.534994 4.877866 3.510335 8.358318 23 C 7.209286 9.425711 5.089825 2.592202 8.194197 24 C 6.387371 8.565316 4.252131 3.510752 7.376146 25 C 5.554333 7.757584 2.871242 4.833405 6.675281 26 C 4.022044 4.382243 4.426712 11.344535 4.658224 27 C 4.395706 4.503181 5.181386 11.507768 4.786477 28 C 5.481056 5.080226 6.530860 12.820560 5.633213 29 C 6.173691 5.529229 7.207712 13.914083 6.303715 30 C 5.914341 5.426697 6.690327 13.789427 6.206299 31 C 4.907503 4.872138 5.365872 12.571367 5.432728 32 H 2.101094 2.151207 6.372863 9.687428 1.081956 33 H 3.232378 2.149390 6.170389 12.301039 3.147187 34 H 3.264260 5.060658 1.905895 8.162667 4.412967 35 H 5.086833 6.130627 3.322062 10.947667 6.144324 36 H 6.910971 8.933565 3.350827 7.717501 8.209986 37 H 6.925002 9.127014 4.073596 5.635910 8.128642 38 H 8.113105 10.343767 5.835926 3.493380 9.155666 39 H 6.647456 8.716727 4.891950 3.494457 7.518372 40 H 5.144532 7.245172 2.525588 5.647239 6.243929 41 H 4.187503 4.578685 4.923089 10.697834 4.595476 42 H 7.121476 6.255966 8.280706 14.914972 7.129209 43 H 6.711353 6.091838 7.452587 14.704124 6.973328 44 H 3.263085 3.954707 4.085545 10.978411 4.118128 45 H 2.526082 4.187406 2.767278 9.223266 3.753215 46 H 5.648327 6.986844 2.989976 9.638047 6.684659 47 H 6.643143 7.932917 3.470420 10.546636 7.753329 48 H 6.086303 6.954973 4.179109 11.326753 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214760 4.789602 4.817590 3.915574 4.672449 18 C 6.681891 4.387863 4.269908 3.670713 4.346586 19 C 10.396051 8.971870 8.927514 8.919752 9.263273 20 C 7.401560 5.369089 5.282514 4.933462 5.478187 21 C 8.388067 6.412003 6.528086 6.146235 6.768951 22 C 9.270444 7.492068 7.594617 7.344523 7.885112 23 C 9.277123 7.683343 7.628588 7.543235 7.934192 24 C 8.395061 6.839670 6.597503 6.598949 6.872916 25 C 7.416402 5.641229 5.342343 5.236996 5.562473 26 C 3.319587 2.518513 1.525002 2.538038 2.997855 27 C 3.753813 3.588187 2.534659 3.622758 3.664214 28 C 4.417595 4.729976 3.809727 4.770056 4.655050 29 C 4.715406 5.090298 4.354601 5.125926 5.093127 30 C 4.371147 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220125 6.638134 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417099 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131761 5.747491 5.876879 4.951727 5.671578 37 H 8.626680 6.565157 6.820548 6.312865 7.046645 38 H 10.105424 8.352811 8.556159 8.275197 8.863437 39 H 8.648193 7.296792 6.938586 7.074615 7.214793 40 H 6.871239 5.155262 4.626777 4.613644 4.791277 41 H 4.049899 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011829 5.081148 4.701149 5.099717 5.346151 44 H 2.716417 1.091080 2.189687 2.810761 4.223002 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883201 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028463 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206759 4.270214 1.428968 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549788 10.518399 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616155 11.491182 7.769879 32 H 6.779095 7.959113 7.076871 8.932377 7.177172 33 H 5.731349 7.622705 7.225769 11.308408 8.093551 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741356 2.729880 4.583013 2.163436 38 H 6.866340 5.069026 4.648033 2.675586 3.408045 39 H 6.187516 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876211 44 H 3.379334 5.139161 5.008482 9.884912 6.130426 45 H 2.556996 3.927574 3.540477 8.132488 4.485903 46 H 2.766967 4.795891 4.187358 8.573603 5.083723 47 H 2.690367 4.482028 4.395354 9.436034 5.582105 48 H 3.436368 5.706801 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036096 9.076939 9.030515 7.921751 6.711693 27 C 8.697516 9.604566 9.358080 8.135704 7.051837 28 C 10.080757 10.987751 10.716410 9.471825 8.412623 29 C 10.846394 11.853068 11.707764 10.517462 9.376817 30 C 10.332233 11.439089 11.456814 10.361067 9.131150 31 C 8.978955 10.109839 10.189424 9.146388 7.884609 32 H 7.953407 8.405620 8.137951 7.374141 6.863325 33 H 9.106170 10.073656 10.139016 9.241052 8.182250 34 H 5.102337 5.998093 5.845655 4.729259 3.534881 35 H 6.804446 8.074368 8.403125 7.546237 6.171274 36 H 2.932161 4.252795 5.275738 5.289121 4.292070 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661635 7.387493 6.404958 42 H 11.923437 12.918998 12.744598 11.533579 10.414944 43 H 11.065226 12.224280 12.324731 11.274513 10.011874 44 H 7.094938 8.253675 8.566948 7.790826 6.554462 45 H 5.426282 6.526781 6.825525 6.107144 4.917424 46 H 6.440459 7.428091 7.307359 6.150516 4.919922 47 H 6.779505 7.936376 8.091965 7.127356 5.814956 48 H 7.831840 8.934888 8.934873 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194599 7.204505 33 H 3.176282 3.711891 4.125810 4.112260 3.624211 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312181 9.600520 10.033460 9.220989 37 H 8.340587 9.143448 10.514095 11.166333 10.527676 38 H 10.055282 10.628586 12.014150 12.850215 12.390126 39 H 8.143773 8.172664 9.454019 10.591810 10.577435 40 H 5.892794 6.116264 7.454024 8.466874 8.313129 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653334 4.731677 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469447 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044006 4.993935 0.000000 35 H 2.835623 7.123658 4.774172 3.473888 0.000000 36 H 7.861271 8.764082 8.543534 5.214779 5.207965 37 H 9.150635 8.408838 9.278458 5.630699 6.818247 38 H 11.044623 9.160891 10.911506 7.021585 8.942628 39 H 9.440464 7.427870 9.520333 5.018670 8.083986 40 H 7.126357 6.498515 7.599642 2.751384 5.630531 41 H 3.369672 5.279340 4.275042 3.172778 4.523959 42 H 3.390752 7.975473 4.879327 6.933501 6.066879 43 H 2.136528 7.992446 4.119446 6.556798 4.579393 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023236 46 H 4.246722 7.427922 6.272326 2.645041 3.063049 47 H 4.425812 8.602357 6.839898 3.872953 2.511968 48 H 3.061887 7.887110 5.750240 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312098 0.000000 38 H 4.712102 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764325 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803431 10.084954 7.322857 5.424628 42 H 11.096205 12.249372 13.921533 11.566294 9.484651 43 H 9.735223 11.177734 13.144243 11.542873 9.235232 44 H 6.030014 7.106965 9.060926 8.305965 6.113295 45 H 4.832910 5.529063 7.345052 6.678273 4.606702 46 H 5.806804 6.876032 8.452959 6.377243 4.041468 47 H 5.372140 6.964927 8.865007 7.546064 5.158724 48 H 6.702955 8.111824 9.923884 8.087081 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494473 6.390174 6.053967 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904255 4.824942 48 H 3.557452 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528268218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2797 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000023 0.000000818 0.000000308 2 9 0.000000310 0.000001137 0.000000708 3 9 -0.000000531 0.000000285 -0.000000153 4 8 -0.000000200 -0.000000056 -0.000000120 5 7 0.000000793 0.000000032 0.000000215 6 7 0.000000929 -0.000000759 0.000000223 7 7 0.000000881 -0.000000546 0.000000262 8 7 -0.000000264 0.000000058 0.000000000 9 7 -0.000000376 -0.000002118 -0.000001163 10 6 0.000000996 -0.000000897 0.000000232 11 6 0.000001051 -0.000000085 0.000000389 12 6 0.000000457 0.000000103 0.000000398 13 6 0.000000079 0.000000341 0.000000129 14 6 -0.000000206 0.000000698 0.000000222 15 6 -0.000000676 0.000000815 -0.000000002 16 6 -0.000000119 0.000000529 0.000000097 17 6 0.000000068 0.000000323 0.000000142 18 6 -0.000000103 -0.000000049 -0.000000015 19 6 -0.000000350 -0.000001756 -0.000001003 20 6 -0.000000204 -0.000000454 -0.000000280 21 6 0.000000024 -0.000000607 -0.000000338 22 6 -0.000000053 -0.000001022 -0.000000526 23 6 -0.000000352 -0.000001281 -0.000000778 24 6 -0.000000484 -0.000001170 -0.000000827 25 6 -0.000000413 -0.000000773 -0.000000523 26 6 -0.000000041 0.000000533 0.000000226 27 6 -0.000000267 0.000000328 -0.000000003 28 6 -0.000000285 0.000000458 0.000000097 29 6 -0.000000176 0.000000896 0.000000307 30 6 0.000000054 0.000001110 0.000000502 31 6 0.000000138 0.000000904 0.000000527 32 1 0.000001126 -0.000001203 0.000000053 33 1 0.000001014 0.000000134 0.000000673 34 1 -0.000000184 -0.000000147 -0.000000167 35 1 -0.000000055 0.000000980 0.000000426 36 1 0.000000063 0.000000346 0.000000216 37 1 0.000000171 -0.000000387 -0.000000099 38 1 0.000000081 -0.000001146 -0.000000502 39 1 -0.000000651 -0.000001393 -0.000000978 40 1 -0.000000555 -0.000000633 -0.000000594 41 1 -0.000000383 0.000000013 -0.000000218 42 1 -0.000000211 0.000001015 0.000000351 43 1 0.000000173 0.000001409 0.000000748 44 1 0.000000692 0.000000493 0.000000569 45 1 0.000000573 0.000000067 0.000000376 46 1 -0.000000884 0.000000551 -0.000000223 47 1 -0.000000869 0.000001085 0.000000041 48 1 -0.000000759 0.000001020 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000036 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= 2.82D-11 DEPred=-1.14D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.48662093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 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-0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.061134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979817 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343756 -0.040614 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110674 11.215307 5.090257 6 7 0 2.126701 10.941886 5.936916 7 7 0 2.679282 12.653628 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199172 11.971754 10 6 0 3.039804 11.829203 5.581818 11 6 0 1.457597 12.233516 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681219 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362395 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016238 5.273100 10.389650 24 6 0 2.265779 5.345115 9.011978 25 6 0 1.325317 5.920489 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303906 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886374 6.081035 33 1 0 0.798197 12.634443 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070148 8.961172 37 1 0 -1.020721 6.775712 10.485748 38 1 0 0.630770 5.739085 11.979697 39 1 0 3.190648 4.948033 8.607393 40 1 0 1.513750 5.969314 7.105195 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941929 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496987 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193177 3.086292 1.350519 7 N 7.633303 5.323901 5.678409 4.517554 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385850 9 N 9.349135 12.699271 13.139704 9.010133 10.180084 10 C 7.220186 5.842962 6.181295 4.074880 2.083277 11 C 6.595761 4.016523 5.282765 3.829022 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928275 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240495 7.975553 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828182 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957530 7.966083 23 C 6.764583 10.225696 11.202771 6.762267 8.013328 24 C 6.297176 9.316251 9.897200 5.605886 7.153553 25 C 4.981850 7.996990 8.961055 4.468054 6.129998 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820386 4.797006 3.125481 33 H 6.775795 3.409984 5.107017 4.323310 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040245 6.851772 37 H 4.423352 8.746760 11.359932 6.573338 7.305078 38 H 6.769947 10.822332 12.672198 7.978543 8.813835 39 H 7.122432 9.754843 9.733844 5.794105 7.481661 40 H 4.926475 7.376937 7.951185 3.621253 5.634082 41 H 6.560886 4.513687 2.589484 2.251417 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150119 2.316542 6.160257 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572773 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447372 0.000000 9 N 9.196311 11.292814 7.632421 0.000000 10 C 1.321811 1.358183 5.751516 9.978809 0.000000 11 C 2.203509 1.322465 5.677503 11.358560 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477502 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263174 10.416539 6.486573 1.163234 9.130111 20 C 5.645798 7.885284 2.462908 5.393072 6.872483 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534988 4.877863 3.510335 8.358316 23 C 7.209312 9.425742 5.089825 2.592202 8.194231 24 C 6.387425 8.565381 4.252133 3.510752 7.376213 25 C 5.554387 7.757644 2.871245 4.833405 6.675345 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395691 4.503187 5.181388 11.507773 4.786469 28 C 5.481039 5.080229 6.530861 12.820566 5.633200 29 C 6.173675 5.529224 7.207713 13.914088 6.303701 30 C 5.914327 5.426688 6.690327 13.789432 6.206285 31 C 4.907492 4.872131 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372881 9.687480 1.081956 33 H 3.232378 2.149389 6.170396 12.301065 3.147187 34 H 3.264265 5.060676 1.905897 8.162670 4.412979 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910973 8.933556 3.350827 7.717498 8.209986 37 H 6.924965 9.126967 4.073590 5.635911 8.128602 38 H 8.113085 10.343742 5.835922 3.493380 9.155645 39 H 6.647534 8.716822 4.891954 3.494457 7.518469 40 H 5.144615 7.245263 2.525594 5.647240 6.244023 41 H 4.187489 4.578698 4.923092 10.697840 4.595472 42 H 7.121459 6.255961 8.280707 14.914977 7.129193 43 H 6.711340 6.091825 7.452587 14.704128 6.973313 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986856 2.989970 9.638036 6.684664 47 H 6.643143 7.932922 3.470416 10.546626 7.753332 48 H 6.086296 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396078 8.971877 8.927517 8.919751 9.263265 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388048 6.411982 6.528074 6.146230 6.768953 22 C 9.270433 7.492053 7.594608 7.344519 7.885112 23 C 9.277145 7.683348 7.628590 7.543234 7.934186 24 C 8.395112 6.839694 6.597518 6.598951 6.872904 25 C 7.416451 5.641254 5.342358 5.236998 5.562461 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417115 2.666546 1.923658 2.469574 3.064859 35 H 4.905210 2.735921 2.168879 1.093349 2.154189 36 H 8.131747 5.747480 5.876876 4.951728 5.671583 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105397 8.352785 8.556144 8.275192 8.863439 39 H 8.648270 7.296831 6.938610 7.074619 7.214777 40 H 6.871317 5.155308 4.626807 4.613649 4.791258 41 H 4.049917 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081147 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959120 7.076886 8.932426 7.177198 33 H 5.731346 7.622689 7.225766 11.308430 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264776 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866337 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139144 5.008473 9.884916 6.130421 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573592 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921765 6.711707 27 C 8.697506 9.604559 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412638 29 C 10.846384 11.853061 11.707767 10.517476 9.376831 30 C 10.332222 11.439080 11.456817 10.361080 9.131163 31 C 8.978943 10.109830 10.189426 9.146401 7.884622 32 H 7.953401 8.405624 8.137994 7.374219 6.863396 33 H 9.106147 10.073642 10.139033 9.241098 8.182293 34 H 5.102327 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404976 42 H 11.923428 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324733 11.274525 10.011886 44 H 7.094914 8.253657 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107166 4.917448 46 H 6.440460 7.428090 7.307350 6.150501 4.919906 47 H 6.779513 7.936380 8.091957 7.127338 5.814938 48 H 7.831840 8.934886 8.934866 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614248 6.433243 7.194579 7.204488 33 H 3.176298 3.711918 4.125838 4.112278 3.624219 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340565 9.143429 10.514075 11.166312 10.527654 38 H 10.055267 10.628573 12.014136 12.850201 12.390111 39 H 8.143796 8.172690 9.454044 10.591834 10.577457 40 H 5.892822 6.116294 7.454052 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993952 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764087 8.543514 5.214778 5.207965 37 H 9.150612 8.408801 9.278406 5.630681 6.818239 38 H 11.044607 9.160875 10.911475 7.021573 8.942623 39 H 9.440486 7.427980 9.520404 5.018693 8.083992 40 H 7.126381 6.498616 7.599712 2.751420 5.630538 41 H 3.369672 5.279330 4.275072 3.172779 4.523959 42 H 3.390752 7.975451 4.879345 6.933502 6.066877 43 H 2.136528 7.992428 4.119445 6.556798 4.579390 44 H 2.813770 5.156423 2.672528 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272342 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803413 10.084942 7.322884 5.424660 42 H 11.096203 12.249352 13.921519 11.566318 9.484675 43 H 9.735218 11.177711 13.144228 11.542894 9.235253 44 H 6.029996 7.106921 9.060897 8.305999 6.113333 45 H 4.832898 5.529019 7.345023 6.678309 4.606746 46 H 5.806809 6.876037 8.452961 6.377222 4.041443 47 H 5.372149 6.964944 8.865017 7.546037 5.158693 48 H 6.702960 8.111827 9.923884 8.087067 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127821 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524686775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000015 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2460 1408. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000078 0.000000768 0.000000436 2 9 0.000000336 0.000001142 0.000000688 3 9 -0.000000509 0.000000267 -0.000000154 4 8 -0.000000134 -0.000000075 -0.000000117 5 7 0.000000695 -0.000000348 0.000000418 6 7 0.000000699 -0.000000507 0.000000105 7 7 0.000001332 -0.000000593 0.000000427 8 7 -0.000000106 0.000000089 -0.000000138 9 7 -0.000000403 -0.000002099 -0.000001194 10 6 0.000001036 -0.000000759 0.000000070 11 6 0.000000907 -0.000000192 0.000000502 12 6 0.000000601 0.000000257 0.000000344 13 6 -0.000000024 0.000000313 0.000000198 14 6 -0.000000201 0.000000661 0.000000195 15 6 -0.000000738 0.000000877 0.000000021 16 6 -0.000000249 0.000000482 0.000000177 17 6 -0.000000080 0.000000359 0.000000138 18 6 -0.000000162 0.000000001 -0.000000081 19 6 -0.000000382 -0.000001719 -0.000001022 20 6 -0.000000162 -0.000000464 -0.000000363 21 6 -0.000000036 -0.000000628 -0.000000248 22 6 -0.000000079 -0.000001048 -0.000000503 23 6 -0.000000224 -0.000001357 -0.000000743 24 6 -0.000000448 -0.000001163 -0.000000749 25 6 -0.000000411 -0.000000713 -0.000000597 26 6 -0.000000031 0.000000514 0.000000205 27 6 -0.000000249 0.000000294 0.000000015 28 6 -0.000000346 0.000000528 0.000000015 29 6 -0.000000139 0.000000864 0.000000334 30 6 0.000000047 0.000001091 0.000000581 31 6 0.000000070 0.000000943 0.000000439 32 1 0.000001080 -0.000001221 0.000000025 33 1 0.000000939 0.000000212 0.000000558 34 1 -0.000000178 -0.000000153 -0.000000168 35 1 -0.000000032 0.000000989 0.000000437 36 1 0.000000032 0.000000366 0.000000169 37 1 0.000000177 -0.000000433 -0.000000093 38 1 0.000000057 -0.000001159 -0.000000494 39 1 -0.000000636 -0.000001366 -0.000000992 40 1 -0.000000528 -0.000000623 -0.000000572 41 1 -0.000000381 -0.000000003 -0.000000186 42 1 -0.000000212 0.000001016 0.000000357 43 1 0.000000183 0.000001409 0.000000744 44 1 0.000000689 0.000000483 0.000000633 45 1 0.000000580 0.000000063 0.000000315 46 1 -0.000000850 0.000000544 -0.000000209 47 1 -0.000000850 0.000001082 0.000000030 48 1 -0.000000757 0.000001008 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000031 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -1.00D-11 DEPred=-1.06D-11 R= 9.43D-01 Trust test= 9.43D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.71007378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.053399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979811 6.699716 2 9 0 -1.992312 10.817549 2.789943 3 9 0 2.392323 9.343747 -0.040617 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110681 11.215300 5.090259 6 7 0 2.126699 10.941879 5.936929 7 7 0 2.679306 12.653602 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766431 4.199193 11.971754 10 6 0 3.039813 11.829185 5.581828 11 6 0 1.457619 12.233498 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352618 8.344859 4.380030 15 6 0 -1.370230 7.119804 3.456186 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183674 7.277716 8.054573 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681235 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110665 6.362367 10.063644 22 6 0 0.819962 5.786409 10.912735 23 6 0 2.016243 5.273111 10.389650 24 6 0 2.265797 5.345155 9.011982 25 6 0 1.325332 5.920524 8.171773 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303899 9.708457 0.660224 29 6 0 0.340394 10.492296 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998008 11.886351 6.081052 33 1 0 0.798229 12.634424 3.524725 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733867 7.070138 8.961169 37 1 0 -1.020749 6.775656 10.485741 38 1 0 0.630747 5.739039 11.979690 39 1 0 3.190679 4.948100 8.607400 40 1 0 1.513776 5.969371 7.105202 41 1 0 1.961272 8.671027 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356839 44 1 0 -0.941923 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490834 6.496991 3.635824 47 1 0 -2.265879 6.520286 3.637772 48 1 0 -1.371855 7.427841 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447384 3.883069 5.609921 2.853082 0.000000 6 N 5.940217 5.185097 6.193193 3.086294 1.350519 7 N 7.633313 5.323911 5.678403 4.517541 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180066 10 C 7.220189 5.842971 6.181305 4.074875 2.083277 11 C 6.595774 4.016532 5.282753 3.829008 1.345632 12 C 4.088686 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928279 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188744 11.582808 12.240490 7.975549 9.180422 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734756 10.828188 6.070655 7.055296 22 C 6.073735 9.959970 11.623377 6.957537 7.966090 23 C 6.764584 10.225695 11.202767 6.762264 8.013313 24 C 6.297178 9.316242 9.897187 5.605873 7.153517 25 C 4.981851 7.996981 8.961042 4.468040 6.129963 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008385 6.917923 6.820402 4.797002 3.125481 33 H 6.775813 3.409993 5.106990 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257894 10.605625 6.040246 6.851778 37 H 4.423350 8.746779 11.359946 6.573355 7.305112 38 H 6.769946 10.822345 12.672208 7.978554 8.813854 39 H 7.122434 9.754826 9.733822 5.794083 7.481609 40 H 4.926479 7.376919 7.951163 3.621223 5.634026 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150135 2.316543 6.160255 3.362021 2.072115 45 H 3.497723 3.846417 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471091 2.631256 5.190633 47 H 3.463407 4.388635 6.572771 3.946067 5.962721 48 H 4.611386 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447360 0.000000 9 N 9.196285 11.292778 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978772 0.000000 11 C 2.203508 1.322465 5.677494 11.358534 2.087323 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743767 6.946218 3.172090 10.364852 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040681 8.045470 2.306748 7.760500 7.356300 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263149 10.416507 6.486574 1.163234 9.130077 20 C 5.645784 7.885270 2.462908 5.393073 6.872465 21 C 6.558011 8.809346 3.732674 4.832399 7.739398 22 C 7.283205 9.534991 4.877866 3.510335 8.358315 23 C 7.209290 9.425715 5.089825 2.592202 8.194202 24 C 6.387380 8.565327 4.252131 3.510752 7.376157 25 C 5.554343 7.757594 2.871243 4.833405 6.675292 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481053 5.080227 6.530860 12.820560 5.633211 29 C 6.173689 5.529228 7.207712 13.914083 6.303713 30 C 5.914339 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372866 9.687435 1.081956 33 H 3.232378 2.149390 6.170390 12.301043 3.147187 34 H 3.264261 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933563 3.350827 7.717501 8.209985 37 H 6.924994 9.127003 4.073595 5.635910 8.128633 38 H 8.113099 10.343760 5.835925 3.493380 9.155660 39 H 6.647471 8.716743 4.891951 3.494457 7.518389 40 H 5.144548 7.245189 2.525589 5.647239 6.243946 41 H 4.187501 4.578687 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711351 6.091836 7.452587 14.704124 6.973326 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223266 3.753215 46 H 5.648326 6.986846 2.989975 9.638045 6.684660 47 H 6.643143 7.932918 3.470419 10.546635 7.753330 48 H 6.086302 6.954974 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214757 4.789600 4.817590 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396055 8.971871 8.927514 8.919752 9.263271 20 C 7.401561 5.369088 5.282514 4.933461 5.478187 21 C 8.388063 6.411998 6.528083 6.146234 6.768952 22 C 9.270440 7.492065 7.594615 7.344522 7.885112 23 C 9.277126 7.683343 7.628588 7.543235 7.934191 24 C 8.395070 6.839674 6.597506 6.598949 6.872913 25 C 7.416411 5.641233 5.342345 5.236996 5.562471 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090298 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131758 5.747489 5.876878 4.951727 5.671579 37 H 8.626669 6.565149 6.820543 6.312864 7.046646 38 H 10.105418 8.352805 8.556156 8.275196 8.863438 39 H 8.648207 7.296799 6.938591 7.074615 7.214790 40 H 6.871254 5.155271 4.626783 4.613645 4.791274 41 H 4.049902 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011828 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224672 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959113 7.076873 8.932384 7.177175 33 H 5.731349 7.622702 7.225768 11.308411 8.093552 34 H 2.422300 4.171970 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379333 5.139158 5.008480 9.884912 6.130425 45 H 2.556996 3.927572 3.540475 8.132488 4.485903 46 H 2.766967 4.795892 4.187358 8.573601 5.083723 47 H 2.690368 4.482030 4.395354 9.436033 5.582105 48 H 3.436368 5.706802 5.403095 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036094 9.076937 9.030515 7.921753 6.711695 27 C 8.697513 9.604564 9.358080 8.135706 7.051839 28 C 10.080755 10.987749 10.716411 9.471828 8.412625 29 C 10.846392 11.853067 11.707764 10.517464 9.376819 30 C 10.332230 11.439087 11.456814 10.361069 9.131152 31 C 8.978953 10.109837 10.189424 9.146390 7.884612 32 H 7.953404 8.405618 8.137957 7.374154 6.863337 33 H 9.106165 10.073652 10.139018 9.241060 8.182258 34 H 5.102335 5.998091 5.845656 4.729262 3.534884 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387496 6.404961 42 H 11.923435 12.918996 12.744598 11.533581 10.414947 43 H 11.065223 12.224278 12.324731 11.274515 10.011876 44 H 7.094933 8.253671 8.566948 7.790829 6.554465 45 H 5.426277 6.526777 6.825525 6.107148 4.917428 46 H 6.440459 7.428091 7.307358 6.150514 4.919919 47 H 6.779507 7.936377 8.091964 7.127353 5.814953 48 H 7.831840 8.934887 8.934872 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194596 7.204503 33 H 3.176285 3.711895 4.125814 4.112262 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312180 9.600519 10.033459 9.220988 37 H 8.340583 9.143444 10.514091 11.166329 10.527671 38 H 10.055279 10.628583 12.014147 12.850212 12.390123 39 H 8.143777 8.172668 9.454023 10.591814 10.577439 40 H 5.892799 6.116270 7.454029 8.466879 8.313133 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402029 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764081 8.543530 5.214779 5.207965 37 H 9.150630 8.408829 9.278448 5.630695 6.818246 38 H 11.044619 9.160885 10.911499 7.021583 8.942627 39 H 9.440468 7.427890 9.520346 5.018674 8.083987 40 H 7.126362 6.498534 7.599655 2.751391 5.630532 41 H 3.369672 5.279338 4.275046 3.172778 4.523959 42 H 3.390752 7.975470 4.879329 6.933501 6.066878 43 H 2.136528 7.992443 4.119446 6.556798 4.579393 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427923 6.272328 2.645041 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061887 7.887109 5.750241 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803427 10.084951 7.322861 5.424634 42 H 11.096205 12.249368 13.921529 11.566298 9.484656 43 H 9.735222 11.177730 13.144240 11.542877 9.235236 44 H 6.030010 7.106957 9.060920 8.305972 6.113302 45 H 4.832907 5.529054 7.345046 6.678279 4.606710 46 H 5.806805 6.876033 8.452960 6.377238 4.041463 47 H 5.372142 6.964930 8.865009 7.546059 5.158718 48 H 6.702956 8.111825 9.923884 8.087078 5.702592 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527962484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2863 2404. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2617 2498. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000032 0.000000817 0.000000324 2 9 0.000000313 0.000001136 0.000000708 3 9 -0.000000529 0.000000283 -0.000000153 4 8 -0.000000195 -0.000000059 -0.000000117 5 7 0.000000815 -0.000000004 0.000000244 6 7 0.000000896 -0.000000732 0.000000205 7 7 0.000000921 -0.000000545 0.000000269 8 7 -0.000000249 0.000000063 -0.000000011 9 7 -0.000000384 -0.000002112 -0.000001171 10 6 0.000000998 -0.000000906 0.000000236 11 6 0.000001008 -0.000000100 0.000000391 12 6 0.000000478 0.000000128 0.000000395 13 6 0.000000077 0.000000334 0.000000145 14 6 -0.000000208 0.000000691 0.000000217 15 6 -0.000000682 0.000000821 -0.000000003 16 6 -0.000000105 0.000000520 0.000000126 17 6 0.000000044 0.000000328 0.000000145 18 6 -0.000000107 -0.000000036 -0.000000057 19 6 -0.000000353 -0.000001754 -0.000001004 20 6 -0.000000199 -0.000000456 -0.000000286 21 6 0.000000014 -0.000000610 -0.000000317 22 6 -0.000000045 -0.000001032 -0.000000526 23 6 -0.000000340 -0.000001287 -0.000000777 24 6 -0.000000480 -0.000001168 -0.000000807 25 6 -0.000000401 -0.000000771 -0.000000536 26 6 -0.000000046 0.000000532 0.000000225 27 6 -0.000000261 0.000000323 -0.000000004 28 6 -0.000000290 0.000000467 0.000000088 29 6 -0.000000177 0.000000894 0.000000311 30 6 0.000000056 0.000001107 0.000000509 31 6 0.000000130 0.000000910 0.000000514 32 1 0.000001127 -0.000001204 0.000000052 33 1 0.000001006 0.000000145 0.000000656 34 1 -0.000000190 -0.000000141 -0.000000172 35 1 -0.000000054 0.000000983 0.000000426 36 1 0.000000060 0.000000347 0.000000210 37 1 0.000000170 -0.000000392 -0.000000099 38 1 0.000000077 -0.000001148 -0.000000502 39 1 -0.000000651 -0.000001388 -0.000000979 40 1 -0.000000554 -0.000000630 -0.000000591 41 1 -0.000000382 0.000000011 -0.000000215 42 1 -0.000000211 0.000001014 0.000000353 43 1 0.000000175 0.000001408 0.000000749 44 1 0.000000689 0.000000491 0.000000574 45 1 0.000000575 0.000000068 0.000000366 46 1 -0.000000881 0.000000551 -0.000000221 47 1 -0.000000867 0.000001085 0.000000040 48 1 -0.000000759 0.000001018 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002112 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000028 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -1.64D-11 DEPred=-7.05D-12 R= 2.32D+00 Trust test= 2.32D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.39279502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14613 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 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0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.793906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979817 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428031 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936918 7 7 0 2.679284 12.653626 4.564463 8 7 0 -0.489480 7.380059 6.492418 9 7 0 3.766421 4.199173 11.971753 10 6 0 3.039805 11.829202 5.581819 11 6 0 1.457599 12.233514 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456187 16 6 0 -1.475514 7.895923 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681220 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362392 10.063648 22 6 0 0.819973 5.786430 10.912738 23 6 0 2.016239 5.273100 10.389650 24 6 0 2.265780 5.345118 9.011979 25 6 0 1.325318 5.920492 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886372 6.081036 33 1 0 0.798200 12.634441 3.524737 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070148 8.961172 37 1 0 -1.020723 6.775707 10.485747 38 1 0 0.630768 5.739081 11.979696 39 1 0 3.190651 4.948038 8.607393 40 1 0 1.513752 5.969319 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941928 11.087654 4.836917 45 1 0 -0.251065 10.115326 6.147008 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853086 0.000000 6 N 5.940216 5.185092 6.193179 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282764 3.829020 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055284 22 C 6.073735 9.959963 11.623373 6.957531 7.966084 23 C 6.764583 10.225697 11.202771 6.762266 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153550 25 C 4.981850 7.996989 8.961054 4.468053 6.129996 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820388 4.797005 3.125481 33 H 6.775796 3.409984 5.107014 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746762 11.359933 6.573340 7.305081 38 H 6.769947 10.822333 12.672199 7.978544 8.813837 39 H 7.122432 9.754841 9.733842 5.794103 7.481657 40 H 4.926476 7.376935 7.951183 3.621250 5.634077 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316543 6.160257 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196309 11.292811 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978806 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040684 8.045467 2.306748 7.760499 7.356301 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558004 8.809336 3.732672 4.832399 7.739392 22 C 7.283204 9.534989 4.877864 3.510335 8.358317 23 C 7.209310 9.425741 5.089825 2.592202 8.194229 24 C 6.387422 8.565376 4.252132 3.510752 7.376209 25 C 5.554384 7.757640 2.871245 4.833405 6.675340 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395693 4.503187 5.181388 11.507773 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173677 5.529225 7.207713 13.914087 6.303702 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209985 37 H 6.924968 9.126971 4.073591 5.635911 8.128605 38 H 8.113087 10.343744 5.835922 3.493380 9.155647 39 H 6.647529 8.716815 4.891954 3.494457 7.518462 40 H 5.144609 7.245257 2.525594 5.647240 6.244017 41 H 4.187490 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684663 47 H 6.643143 7.932921 3.470416 10.546626 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388050 6.411984 6.528075 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885111 23 C 9.277144 7.683348 7.628590 7.543234 7.934186 24 C 8.395109 6.839692 6.597517 6.598951 6.872904 25 C 7.416448 5.641252 5.342357 5.236998 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770057 4.655052 29 C 4.715409 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626635 6.565120 6.820527 6.312858 7.046650 38 H 10.105399 8.352787 8.556146 8.275192 8.863439 39 H 8.648265 7.296828 6.938608 7.074618 7.214778 40 H 6.871311 5.155305 4.626805 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788826 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779102 7.959119 7.076885 8.932423 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030518 7.921764 6.711706 27 C 8.697507 9.604559 9.358083 8.135718 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412636 29 C 10.846385 11.853061 11.707766 10.517475 9.376830 30 C 10.332223 11.439081 11.456817 10.361079 9.131162 31 C 8.978944 10.109831 10.189426 9.146400 7.884621 32 H 7.953402 8.405624 8.137991 7.374213 6.863391 33 H 9.106149 10.073643 10.139032 9.241095 8.182290 34 H 5.102328 5.998086 5.845658 4.729272 3.534897 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289115 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246783 9.039202 8.661639 7.387509 6.404974 42 H 11.923428 12.918991 12.744601 11.533592 10.414957 43 H 11.065215 12.224272 12.324732 11.274524 10.011885 44 H 7.094916 8.253658 8.566949 7.790844 6.554480 45 H 5.426260 6.526764 6.825527 6.107164 4.917446 46 H 6.440459 7.428089 7.307351 6.150501 4.919907 47 H 6.779512 7.936379 8.091957 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433245 7.194581 7.204489 33 H 3.176297 3.711916 4.125835 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514077 11.166314 10.527656 38 H 10.055269 10.628574 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454042 10.591832 10.577456 40 H 5.892819 6.116291 7.454050 8.466897 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543515 5.214778 5.207965 37 H 9.150614 8.408804 9.278411 5.630682 6.818240 38 H 11.044609 9.160876 10.911478 7.021574 8.942624 39 H 9.440484 7.427973 9.520399 5.018691 8.083991 40 H 7.126379 6.498609 7.599707 2.751417 5.630537 41 H 3.369672 5.279331 4.275070 3.172779 4.523959 42 H 3.390752 7.975453 4.879343 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645037 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511968 48 H 3.061890 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322882 5.424658 42 H 11.096203 12.249353 13.921520 11.566316 9.484674 43 H 9.735218 11.177713 13.144229 11.542893 9.235252 44 H 6.029997 7.106925 9.060899 8.305997 6.113330 45 H 4.832899 5.529022 7.345026 6.678306 4.606743 46 H 5.806809 6.876036 8.452960 6.377222 4.041444 47 H 5.372149 6.964942 8.865016 7.546039 5.158695 48 H 6.702960 8.111826 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494477 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127821 4.538185 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525018894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1332 709. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000056 0.000000777 0.000000403 2 9 0.000000334 0.000001143 0.000000690 3 9 -0.000000513 0.000000269 -0.000000155 4 8 -0.000000154 -0.000000069 -0.000000122 5 7 0.000000745 -0.000000253 0.000000367 6 7 0.000000724 -0.000000528 0.000000120 7 7 0.000001226 -0.000000544 0.000000324 8 7 -0.000000144 0.000000088 -0.000000106 9 7 -0.000000355 -0.000002128 -0.000001150 10 6 0.000001022 -0.000000852 0.000000163 11 6 0.000000919 -0.000000200 0.000000503 12 6 0.000000576 0.000000228 0.000000354 13 6 -0.000000003 0.000000329 0.000000187 14 6 -0.000000199 0.000000672 0.000000195 15 6 -0.000000724 0.000000862 0.000000019 16 6 -0.000000225 0.000000480 0.000000166 17 6 -0.000000051 0.000000348 0.000000141 18 6 -0.000000145 -0.000000001 -0.000000089 19 6 -0.000000576 -0.000001602 -0.000001198 20 6 -0.000000179 -0.000000455 -0.000000364 21 6 -0.000000006 -0.000000647 -0.000000209 22 6 0.000000044 -0.000001101 -0.000000550 23 6 -0.000000187 -0.000001375 -0.000000698 24 6 -0.000000471 -0.000001169 -0.000000626 25 6 -0.000000361 -0.000000746 -0.000000571 26 6 -0.000000030 0.000000513 0.000000214 27 6 -0.000000258 0.000000299 0.000000019 28 6 -0.000000332 0.000000511 0.000000031 29 6 -0.000000146 0.000000872 0.000000326 30 6 0.000000045 0.000001097 0.000000569 31 6 0.000000081 0.000000932 0.000000457 32 1 0.000001105 -0.000001208 0.000000032 33 1 0.000000969 0.000000192 0.000000586 34 1 -0.000000171 -0.000000154 -0.000000167 35 1 -0.000000038 0.000000988 0.000000436 36 1 0.000000031 0.000000360 0.000000185 37 1 0.000000155 -0.000000429 -0.000000097 38 1 0.000000043 -0.000001159 -0.000000525 39 1 -0.000000658 -0.000001343 -0.000000995 40 1 -0.000000533 -0.000000609 -0.000000587 41 1 -0.000000382 -0.000000001 -0.000000193 42 1 -0.000000212 0.000001015 0.000000355 43 1 0.000000182 0.000001410 0.000000745 44 1 0.000000688 0.000000487 0.000000624 45 1 0.000000579 0.000000065 0.000000319 46 1 -0.000000859 0.000000548 -0.000000211 47 1 -0.000000855 0.000001082 0.000000032 48 1 -0.000000758 0.000001012 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002128 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000037 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 4.77D-11 DEPred=-5.79D-12 R=-8.24D+00 Trust test=-8.24D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.80142018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 -0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09002 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11672 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55339 -0.00000 0.00000 -0.00001 -0.00001 -1.55340 D15 2.58366 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00001 -0.00001 1.55609 D18 -0.59003 -0.00000 0.00000 -0.00002 -0.00002 -0.59005 D19 -2.62841 -0.00000 0.00000 -0.00002 -0.00002 -2.62843 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D28 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00000 -0.00000 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00000 -0.00000 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00000 -0.00000 -1.13757 D37 0.97682 0.00000 0.00000 -0.00000 -0.00000 0.97682 D38 3.09100 0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07121 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 -0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D47 -1.08139 -0.00000 0.00000 -0.00000 -0.00000 -1.08139 D48 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 0.00000 0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00000 0.00000 -2.10950 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00853 0.00000 0.00000 -0.00000 -0.00000 1.00853 D55 3.10335 0.00000 0.00000 -0.00000 -0.00000 3.10335 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13114 -0.00000 0.00000 -0.00000 -0.00000 -1.13114 D58 0.96368 -0.00000 0.00000 -0.00000 -0.00000 0.96368 D59 3.05349 -0.00000 0.00000 -0.00000 -0.00000 3.05349 D60 3.08752 0.00000 0.00000 -0.00000 -0.00000 3.08752 D61 -1.10084 0.00000 0.00000 -0.00000 -0.00000 -1.10084 D62 0.98896 0.00000 0.00000 -0.00000 -0.00000 0.98896 D63 2.36278 0.00000 0.00000 0.00001 0.00001 2.36279 D64 -0.80735 0.00000 0.00000 0.00001 0.00001 -0.80735 D65 -1.76915 0.00000 0.00000 0.00001 0.00001 -1.76914 D66 1.34391 0.00000 0.00000 0.00001 0.00001 1.34391 D67 0.30246 0.00000 0.00000 0.00001 0.00001 0.30247 D68 -2.86767 0.00000 0.00000 0.00001 0.00001 -2.86766 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D71 3.10396 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D73 2.86932 0.00000 0.00000 0.00003 0.00003 2.86935 D74 -0.27332 0.00000 0.00000 0.00003 0.00003 -0.27329 D75 -0.28798 0.00000 0.00000 0.00003 0.00003 -0.28795 D76 2.85257 0.00000 0.00000 0.00003 0.00003 2.85260 D77 3.13068 0.00000 0.00000 0.00000 0.00000 3.13068 D78 -0.02943 0.00000 0.00000 0.00000 0.00000 -0.02942 D79 -0.00988 -0.00000 0.00000 0.00000 0.00000 -0.00988 D80 3.11320 0.00000 0.00000 0.00000 0.00000 3.11320 D81 -3.13382 -0.00000 0.00000 -0.00000 -0.00000 -3.13382 D82 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D83 0.00675 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D84 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.196990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979810 6.699717 2 9 0 -1.992311 10.817551 2.789944 3 9 0 2.392319 9.343742 -0.040619 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110684 11.215300 5.090258 6 7 0 2.126701 10.941880 5.936930 7 7 0 2.679312 12.653597 4.564459 8 7 0 -0.489483 7.380066 6.492420 9 7 0 3.766432 4.199195 11.971755 10 6 0 3.039817 11.829182 5.581827 11 6 0 1.457625 12.233494 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370232 7.119806 3.456188 16 6 0 -1.475518 7.895927 5.810565 17 6 0 -2.183675 7.277715 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981151 4.681238 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110672 6.362354 10.063643 22 6 0 0.819956 5.786396 10.912733 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265804 5.345170 9.011985 25 6 0 1.325338 5.920539 8.171776 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284080 1.975296 28 6 0 1.303897 9.708455 0.660223 29 6 0 0.340392 10.492295 0.044439 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998011 11.886348 6.081051 33 1 0 0.798236 12.634419 3.524718 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980027 4.144366 36 1 0 -2.733869 7.070135 8.961169 37 1 0 -1.020761 6.775631 10.485739 38 1 0 0.630735 5.739015 11.979687 39 1 0 3.190692 4.948126 8.607404 40 1 0 1.513788 5.969396 7.105206 41 1 0 1.961269 8.671025 2.422525 42 1 0 0.463671 10.805037 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941921 11.087662 4.836915 45 1 0 -0.251066 10.115331 6.147007 46 1 0 -0.490837 6.496993 3.635825 47 1 0 -2.265882 6.520289 3.637774 48 1 0 -1.371859 7.427843 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447388 3.883070 5.609921 2.853082 0.000000 6 N 5.940220 5.185097 6.193197 3.086296 1.350519 7 N 7.633317 5.323911 5.678401 4.517538 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010128 10.180064 10 C 7.220192 5.842971 6.181307 4.074874 2.083277 11 C 6.595778 4.016532 5.282751 3.829005 1.345632 12 C 4.088690 3.015227 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932420 4.269136 17 C 1.714591 6.346919 9.525772 4.976484 5.928283 18 C 2.543190 6.359246 8.774848 4.071426 5.348609 19 C 8.188744 11.582808 12.240490 7.975549 9.180421 20 C 3.982807 7.642870 9.471024 4.747996 6.061508 21 C 4.699171 8.734761 10.828193 6.070660 7.055307 22 C 6.073734 9.959974 11.623380 6.957541 7.966099 23 C 6.764584 10.225696 11.202767 6.762264 8.013313 24 C 6.297178 9.316238 9.897183 5.605868 7.153507 25 C 4.981852 7.996977 8.961038 4.468034 6.129953 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611861 1.354363 4.068912 3.688246 3.681708 32 H 8.008388 6.917924 6.820406 4.797002 3.125481 33 H 6.775818 3.409993 5.106984 4.323289 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040247 6.851782 37 H 4.423350 8.746788 11.359953 6.573364 7.305131 38 H 6.769945 10.822351 12.672214 7.978560 8.813869 39 H 7.122435 9.754820 9.733815 5.794075 7.481592 40 H 4.926480 7.376912 7.951154 3.621211 5.634005 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124658 43 H 7.374782 2.555546 4.510125 5.769686 5.443073 44 H 4.150139 2.316543 6.160255 3.362021 2.072115 45 H 3.497727 3.846417 6.772706 2.720715 2.044752 46 H 4.208342 4.651576 5.471089 2.631256 5.190632 47 H 3.463403 4.388636 6.572770 3.946067 5.962721 48 H 4.611384 3.467147 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447358 0.000000 9 N 9.196283 11.292775 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978770 0.000000 11 C 2.203509 1.322465 5.677493 11.358532 2.087324 12 C 2.435165 3.603378 3.376508 10.048969 3.474087 13 C 3.297625 4.423121 2.970253 10.011171 4.295849 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040683 8.045474 2.306748 7.760500 7.356303 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263148 10.416504 6.486573 1.163234 9.130075 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558022 8.809358 3.732676 4.832399 7.739410 22 C 7.283215 9.535001 4.877866 3.510335 8.358326 23 C 7.209289 9.425714 5.089825 2.592202 8.194200 24 C 6.387368 8.565313 4.252130 3.510752 7.376143 25 C 5.554330 7.757581 2.871242 4.833405 6.675278 26 C 4.022044 4.382242 4.426712 11.344535 4.658224 27 C 4.395707 4.503180 5.181386 11.507768 4.786478 28 C 5.481056 5.080225 6.530860 12.820560 5.633213 29 C 6.173692 5.529227 7.207712 13.914083 6.303715 30 C 5.914340 5.426695 6.690327 13.789427 6.206298 31 C 4.907503 4.872137 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687432 1.081956 33 H 3.232378 2.149389 6.170389 12.301041 3.147187 34 H 3.264261 5.060658 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947666 6.144324 36 H 6.910974 8.933568 3.350827 7.717501 8.209989 37 H 6.925014 9.127026 4.073598 5.635910 8.128655 38 H 8.113115 10.343777 5.835926 3.493380 9.155677 39 H 6.647450 8.716720 4.891949 3.494457 7.518365 40 H 5.144524 7.245163 2.525587 5.647239 6.243920 41 H 4.187504 4.578684 4.923089 10.697834 4.595477 42 H 7.121476 6.255965 8.280706 14.914972 7.129208 43 H 6.711352 6.091836 7.452588 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526081 4.187406 2.767279 9.223266 3.753214 46 H 5.648327 6.986843 2.989976 9.638046 6.684660 47 H 6.643144 7.932916 3.470420 10.546635 7.753330 48 H 6.086303 6.954972 4.179109 11.326753 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522538 1.504352 2.481238 17 C 7.214761 4.789603 4.817591 3.915574 4.672448 18 C 6.681893 4.387864 4.269908 3.670713 4.346585 19 C 10.396053 8.971871 8.927514 8.919752 9.263272 20 C 7.401562 5.369090 5.282514 4.933462 5.478187 21 C 8.388074 6.412008 6.528088 6.146235 6.768950 22 C 9.270450 7.492072 7.594619 7.344523 7.885111 23 C 9.277125 7.683344 7.628588 7.543235 7.934192 24 C 8.395058 6.839667 6.597502 6.598949 6.872916 25 C 7.416399 5.641226 5.342341 5.236995 5.562474 26 C 3.319586 2.518513 1.525002 2.538038 2.997854 27 C 3.753812 3.588187 2.534659 3.622758 3.664213 28 C 4.417594 4.729976 3.809727 4.770056 4.655050 29 C 4.715405 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081053 2.858480 3.602578 4.874222 5.926036 34 H 4.417098 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131763 5.747493 5.876880 4.951727 5.671577 37 H 8.626690 6.565164 6.820552 6.312867 7.046643 38 H 10.105433 8.352816 8.556162 8.275198 8.863436 39 H 8.648187 7.296787 6.938583 7.074614 7.214794 40 H 6.871231 5.155256 4.626773 4.613643 4.791279 41 H 4.049898 3.829037 2.726348 3.862650 3.817544 42 H 5.548066 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081147 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092718 4.227578 2.788825 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171189 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865285 6.247863 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518399 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616156 11.491182 7.769879 32 H 6.779096 7.959116 7.076873 8.932381 7.177175 33 H 5.731349 7.622706 7.225770 11.308409 8.093553 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741355 2.729880 4.583012 2.163436 38 H 6.866341 5.069025 4.648033 2.675585 3.408045 39 H 6.187515 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035372 2.687914 4.592330 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379334 5.139161 5.008482 9.884912 6.130427 45 H 2.556997 3.927576 3.540478 8.132488 4.485904 46 H 2.766967 4.795890 4.187358 8.573602 5.083723 47 H 2.690367 4.482027 4.395353 9.436033 5.582104 48 H 3.436368 5.706801 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036098 9.076941 9.030515 7.921749 6.711691 27 C 8.697518 9.604568 9.358080 8.135702 7.051835 28 C 10.080759 10.987753 10.716411 9.471824 8.412621 29 C 10.846396 11.853070 11.707764 10.517461 9.376815 30 C 10.332235 11.439091 11.456815 10.361065 9.131149 31 C 8.978958 10.109841 10.189425 9.146387 7.884608 32 H 7.953416 8.405629 8.137955 7.374139 6.863322 33 H 9.106176 10.073661 10.139017 9.241049 8.182247 34 H 5.102339 5.998095 5.845656 4.729258 3.534879 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932160 4.252794 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246793 9.039210 8.661635 7.387492 6.404956 42 H 11.923440 12.919000 12.744598 11.533578 10.414943 43 H 11.065228 12.224282 12.324731 11.274511 10.011873 44 H 7.094942 8.253678 8.566948 7.790823 6.554459 45 H 5.426287 6.526784 6.825526 6.107141 4.917420 46 H 6.440458 7.428090 7.307359 6.150517 4.919923 47 H 6.779503 7.936374 8.091964 7.127357 5.814958 48 H 7.831839 8.934887 8.934873 7.822104 6.539893 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614262 6.433261 7.194599 7.204505 33 H 3.176281 3.711889 4.125808 4.112257 3.624209 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340591 9.143452 10.514099 11.166337 10.527680 38 H 10.055285 10.628589 12.014153 12.850218 12.390129 39 H 8.143770 8.172661 9.454016 10.591807 10.577432 40 H 5.892790 6.116260 7.454021 8.466871 8.313125 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653333 4.731677 5.436122 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926181 4.231804 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044008 4.993935 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861271 8.764085 8.543536 5.214780 5.207965 37 H 9.150639 8.408852 9.278468 5.630703 6.818249 38 H 11.044626 9.160904 10.911514 7.021588 8.942629 39 H 9.440461 7.427863 9.520327 5.018667 8.083985 40 H 7.126353 6.498506 7.599634 2.751378 5.630530 41 H 3.369672 5.279341 4.275040 3.172778 4.523958 42 H 3.390752 7.975473 4.879324 6.933501 6.066878 43 H 2.136528 7.992445 4.119444 6.556798 4.579393 44 H 2.813769 5.156423 2.672538 3.645167 2.555729 45 H 4.109713 4.603858 3.784605 2.558796 3.023236 46 H 4.246722 7.427923 6.272324 2.645041 3.063049 47 H 4.425812 8.602357 6.839897 3.872953 2.511968 48 H 3.061887 7.887110 5.750238 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312096 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303054 4.960267 4.307108 0.000000 40 H 4.764327 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803434 10.084957 7.322854 5.424624 42 H 11.096205 12.249376 13.921536 11.566291 9.484648 43 H 9.735223 11.177738 13.144246 11.542870 9.235229 44 H 6.030014 7.106972 9.060931 8.305960 6.113289 45 H 4.832912 5.529071 7.345058 6.678267 4.606695 46 H 5.806804 6.876030 8.452957 6.377244 4.041471 47 H 5.372138 6.964923 8.865004 7.546066 5.158728 48 H 6.702954 8.111823 9.923882 8.087082 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771736 0.000000 46 H 3.494472 6.390173 6.053967 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528128714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3371 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2460 1408. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000034 0.000000812 0.000000330 2 9 0.000000296 0.000001142 0.000000715 3 9 -0.000000537 0.000000288 -0.000000150 4 8 -0.000000174 -0.000000062 -0.000000129 5 7 0.000000695 -0.000000113 0.000000272 6 7 0.000000935 -0.000000704 0.000000174 7 7 0.000001018 -0.000000592 0.000000389 8 7 -0.000000282 0.000000091 -0.000000081 9 7 -0.000000433 -0.000002079 -0.000001216 10 6 0.000001005 -0.000000812 0.000000155 11 6 0.000001083 -0.000000076 0.000000420 12 6 0.000000457 0.000000117 0.000000407 13 6 0.000000058 0.000000346 0.000000133 14 6 -0.000000216 0.000000720 0.000000237 15 6 -0.000000670 0.000000811 0.000000001 16 6 -0.000000024 0.000000484 0.000000133 17 6 -0.000000002 0.000000323 0.000000171 18 6 -0.000000131 -0.000000024 -0.000000056 19 6 -0.000000191 -0.000001860 -0.000000856 20 6 -0.000000183 -0.000000475 -0.000000236 21 6 -0.000000025 -0.000000587 -0.000000346 22 6 -0.000000122 -0.000000997 -0.000000506 23 6 -0.000000366 -0.000001274 -0.000000786 24 6 -0.000000470 -0.000001163 -0.000000910 25 6 -0.000000420 -0.000000758 -0.000000572 26 6 -0.000000062 0.000000540 0.000000235 27 6 -0.000000256 0.000000328 -0.000000017 28 6 -0.000000282 0.000000459 0.000000095 29 6 -0.000000186 0.000000900 0.000000316 30 6 0.000000069 0.000001105 0.000000486 31 6 0.000000150 0.000000901 0.000000522 32 1 0.000001085 -0.000001209 0.000000031 33 1 0.000000958 0.000000158 0.000000612 34 1 -0.000000192 -0.000000151 -0.000000156 35 1 -0.000000057 0.000000977 0.000000422 36 1 0.000000083 0.000000352 0.000000201 37 1 0.000000187 -0.000000386 -0.000000104 38 1 0.000000085 -0.000001147 -0.000000474 39 1 -0.000000631 -0.000001405 -0.000000979 40 1 -0.000000563 -0.000000632 -0.000000586 41 1 -0.000000373 0.000000009 -0.000000217 42 1 -0.000000210 0.000001012 0.000000356 43 1 0.000000173 0.000001407 0.000000752 44 1 0.000000689 0.000000499 0.000000556 45 1 0.000000579 0.000000065 0.000000371 46 1 -0.000000885 0.000000549 -0.000000223 47 1 -0.000000871 0.000001087 0.000000042 48 1 -0.000000759 0.000001022 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000035 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -3.27D-11 DEPred=-1.20D-11 R= 2.74D+00 Trust test= 2.74D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.65318620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 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0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.160675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979816 6.699717 2 9 0 -1.992311 10.817544 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936918 7 7 0 2.679285 12.653626 4.564464 8 7 0 -0.489480 7.380059 6.492418 9 7 0 3.766422 4.199174 11.971753 10 6 0 3.039805 11.829202 5.581819 11 6 0 1.457600 12.233514 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681221 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362392 10.063648 22 6 0 0.819973 5.786430 10.912738 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265781 5.345119 9.011979 25 6 0 1.325318 5.920493 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891001 10.436038 2.100111 32 1 0 3.998003 11.886372 6.081037 33 1 0 0.798201 12.634441 3.524737 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980018 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020724 6.775706 10.485747 38 1 0 0.630767 5.739080 11.979696 39 1 0 3.190652 4.948040 8.607394 40 1 0 1.513753 5.969320 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087654 4.836917 45 1 0 -0.251065 10.115326 6.147008 46 1 0 -0.490824 6.496988 3.635827 47 1 0 -2.265869 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883064 5.609919 2.853086 0.000000 6 N 5.940217 5.185092 6.193179 3.086292 1.350519 7 N 7.633304 5.323902 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759833 4.385849 9 N 9.349135 12.699270 13.139703 9.010132 10.180082 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282764 3.829020 1.345632 12 C 4.088678 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240494 7.975552 9.180437 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055284 22 C 6.073735 9.959963 11.623373 6.957531 7.966084 23 C 6.764583 10.225696 11.202770 6.762266 8.013326 24 C 6.297176 9.316250 9.897198 5.605884 7.153549 25 C 4.981850 7.996989 8.961053 4.468053 6.129995 26 C 5.268144 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932237 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917916 6.820388 4.797005 3.125481 33 H 6.775797 3.409985 5.107014 4.323308 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851773 37 H 4.423352 8.746762 11.359933 6.573340 7.305082 38 H 6.769947 10.822334 12.672199 7.978544 8.813837 39 H 7.122432 9.754841 9.733841 5.794102 7.481656 40 H 4.926476 7.376935 7.951182 3.621250 5.634076 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150121 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196308 11.292810 7.632421 0.000000 10 C 1.321811 1.358183 5.751514 9.978805 0.000000 11 C 2.203509 1.322465 5.677502 11.358557 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263171 10.416535 6.486573 1.163234 9.130108 20 C 5.645797 7.885282 2.462908 5.393072 6.872481 21 C 6.558004 8.809336 3.732672 4.832399 7.739391 22 C 7.283204 9.534989 4.877864 3.510335 8.358316 23 C 7.209309 9.425740 5.089825 2.592202 8.194228 24 C 6.387420 8.565375 4.252132 3.510752 7.376207 25 C 5.554382 7.757639 2.871245 4.833405 6.675339 26 C 4.022034 4.382244 4.426713 11.344538 4.658218 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633202 29 C 6.173677 5.529225 7.207713 13.914087 6.303702 30 C 5.914329 5.426689 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687475 1.081956 33 H 3.232378 2.149389 6.170395 12.301062 3.147187 34 H 3.264265 5.060674 1.905897 8.162670 4.412978 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209985 37 H 6.924968 9.126971 4.073591 5.635911 8.128605 38 H 8.113086 10.343744 5.835922 3.493380 9.155647 39 H 6.647527 8.716813 4.891954 3.494457 7.518460 40 H 5.144607 7.245255 2.525593 5.647240 6.244015 41 H 4.187490 4.578697 4.923092 10.697839 4.595473 42 H 7.121461 6.255962 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986855 2.989971 9.638037 6.684664 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396075 8.971876 8.927517 8.919751 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388050 6.411984 6.528075 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344520 7.885112 23 C 9.277143 7.683347 7.628590 7.543234 7.934186 24 C 8.395107 6.839691 6.597516 6.598951 6.872905 25 C 7.416446 5.641252 5.342357 5.236998 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614696 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131749 5.747481 5.876876 4.951728 5.671583 37 H 8.626636 6.565120 6.820527 6.312858 7.046650 38 H 10.105399 8.352787 8.556146 8.275192 8.863439 39 H 8.648263 7.296827 6.938608 7.074618 7.214778 40 H 6.871310 5.155304 4.626804 4.613649 4.791260 41 H 4.049915 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944613 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992589 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616154 11.491184 7.769878 32 H 6.779102 7.959119 7.076885 8.932421 7.177195 33 H 5.731346 7.622690 7.225766 11.308428 8.093556 34 H 2.422300 4.171969 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379327 5.139146 5.008474 9.884915 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482035 4.395355 9.436026 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030517 7.921763 6.711706 27 C 8.697507 9.604559 9.358083 8.135717 7.051851 28 C 10.080749 10.987744 10.716414 9.471839 8.412636 29 C 10.846385 11.853061 11.707766 10.517475 9.376829 30 C 10.332223 11.439081 11.456816 10.361078 9.131162 31 C 8.978945 10.109831 10.189426 9.146400 7.884621 32 H 7.953401 8.405623 8.137990 7.374212 6.863389 33 H 9.106149 10.073643 10.139031 9.241094 8.182289 34 H 5.102328 5.998086 5.845658 4.729272 3.534896 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289115 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246783 9.039202 8.661639 7.387508 6.404974 42 H 11.923428 12.918991 12.744601 11.533591 10.414957 43 H 11.065215 12.224272 12.324732 11.274523 10.011885 44 H 7.094916 8.253658 8.566949 7.790843 6.554479 45 H 5.426260 6.526764 6.825527 6.107164 4.917446 46 H 6.440460 7.428090 7.307351 6.150502 4.919908 47 H 6.779513 7.936379 8.091958 7.127340 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626023 5.614249 6.433245 7.194581 7.204490 33 H 3.176297 3.711915 4.125835 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514077 11.166314 10.527656 38 H 10.055269 10.628574 12.014138 12.850202 12.390112 39 H 8.143794 8.172687 9.454041 10.591831 10.577455 40 H 5.892819 6.116291 7.454049 8.466897 8.313150 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044017 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861267 8.764086 8.543515 5.214778 5.207965 37 H 9.150614 8.408804 9.278411 5.630682 6.818240 38 H 11.044609 9.160876 10.911478 7.021574 8.942624 39 H 9.440483 7.427970 9.520397 5.018691 8.083991 40 H 7.126379 6.498607 7.599705 2.751417 5.630537 41 H 3.369672 5.279331 4.275069 3.172779 4.523959 42 H 3.390752 7.975453 4.879343 6.933502 6.066877 43 H 2.136528 7.992430 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645037 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511967 48 H 3.061889 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207378 8.803414 10.084942 7.322881 5.424657 42 H 11.096203 12.249354 13.921520 11.566315 9.484673 43 H 9.735219 11.177714 13.144229 11.542892 9.235251 44 H 6.029998 7.106925 9.060900 8.305996 6.113329 45 H 4.832899 5.529023 7.345026 6.678305 4.606742 46 H 5.806809 6.876037 8.452960 6.377223 4.041445 47 H 5.372149 6.964942 8.865016 7.546040 5.158695 48 H 6.702960 8.111826 9.923884 8.087068 5.702581 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494477 6.390178 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525020782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000018 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2423 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3147 762. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000029 0.000000796 0.000000417 2 9 0.000000347 0.000001138 0.000000683 3 9 -0.000000498 0.000000262 -0.000000164 4 8 -0.000000168 -0.000000070 -0.000000105 5 7 0.000000946 -0.000000288 0.000000488 6 7 0.000000522 -0.000000455 -0.000000047 7 7 0.000001365 -0.000000425 0.000000274 8 7 -0.000000186 0.000000079 -0.000000025 9 7 -0.000000420 -0.000002089 -0.000001210 10 6 0.000001023 -0.000000966 0.000000268 11 6 0.000000646 -0.000000360 0.000000521 12 6 0.000000673 0.000000342 0.000000359 13 6 -0.000000010 0.000000332 0.000000189 14 6 -0.000000201 0.000000666 0.000000155 15 6 -0.000000735 0.000000869 0.000000012 16 6 -0.000000119 0.000000439 0.000000238 17 6 -0.000000011 0.000000337 0.000000154 18 6 -0.000000082 0.000000021 -0.000000222 19 6 -0.000000281 -0.000001781 -0.000000930 20 6 -0.000000188 -0.000000456 -0.000000372 21 6 -0.000000021 -0.000000632 -0.000000280 22 6 -0.000000126 -0.000001031 -0.000000485 23 6 -0.000000286 -0.000001315 -0.000000805 24 6 -0.000000453 -0.000001145 -0.000000811 25 6 -0.000000435 -0.000000705 -0.000000577 26 6 -0.000000035 0.000000509 0.000000201 27 6 -0.000000279 0.000000300 0.000000044 28 6 -0.000000337 0.000000517 0.000000030 29 6 -0.000000147 0.000000875 0.000000320 30 6 0.000000032 0.000001096 0.000000595 31 6 0.000000095 0.000000916 0.000000457 32 1 0.000001149 -0.000001193 0.000000043 33 1 0.000000984 0.000000219 0.000000569 34 1 -0.000000175 -0.000000147 -0.000000184 35 1 -0.000000042 0.000000993 0.000000435 36 1 0.000000016 0.000000361 0.000000182 37 1 0.000000169 -0.000000446 -0.000000087 38 1 0.000000059 -0.000001177 -0.000000488 39 1 -0.000000622 -0.000001361 -0.000000981 40 1 -0.000000521 -0.000000616 -0.000000554 41 1 -0.000000385 -0.000000001 -0.000000195 42 1 -0.000000211 0.000001016 0.000000350 43 1 0.000000183 0.000001410 0.000000742 44 1 0.000000689 0.000000463 0.000000638 45 1 0.000000574 0.000000067 0.000000284 46 1 -0.000000854 0.000000547 -0.000000208 47 1 -0.000000856 0.000001079 0.000000032 48 1 -0.000000758 0.000001007 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000047 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= -1.86D-11 DEPred=-1.16D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.20847342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 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=-1.756950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965502 7.979807 6.699716 2 9 0 -1.992311 10.817553 2.789944 3 9 0 2.392316 9.343740 -0.040621 4 8 0 1.083735 8.428029 4.481592 5 7 0 1.110687 11.215297 5.090259 6 7 0 2.126700 10.941876 5.936933 7 7 0 2.679320 12.653589 4.564460 8 7 0 -0.489483 7.380067 6.492420 9 7 0 3.766435 4.199202 11.971756 10 6 0 3.039820 11.829175 5.581831 11 6 0 1.457632 12.233489 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053060 9.196332 4.183065 14 6 0 -1.352620 8.344863 4.380032 15 6 0 -1.370235 7.119808 3.456188 16 6 0 -1.475519 7.895928 5.810566 17 6 0 -2.183676 7.277712 8.054572 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981153 4.681243 11.261767 20 6 0 0.123519 6.433294 8.681887 21 6 0 -0.110677 6.362346 10.063641 22 6 0 0.819952 5.786389 10.912732 23 6 0 2.016245 5.273116 10.389651 24 6 0 2.265810 5.345183 9.011987 25 6 0 1.325343 5.920549 8.171777 26 6 0 0.072411 9.645730 2.731194 27 6 0 1.188933 9.284079 1.975295 28 6 0 1.303894 9.708453 0.660222 29 6 0 0.340390 10.492294 0.044438 30 6 0 -0.778142 10.860163 0.785751 31 6 0 -0.891004 10.436042 2.100111 32 1 0 3.998013 11.886339 6.081057 33 1 0 0.798246 12.634414 3.524716 34 1 0 0.897257 7.979437 5.330463 35 1 0 -2.210779 8.980030 4.144368 36 1 0 -2.733870 7.070131 8.961167 37 1 0 -1.020770 6.775614 10.485737 38 1 0 0.630728 5.739001 11.979685 39 1 0 3.190701 4.948147 8.607407 40 1 0 1.513796 5.969413 7.105209 41 1 0 1.961267 8.671023 2.422523 42 1 0 0.463669 10.805036 -0.986295 43 1 0 -1.564410 11.471550 0.356839 44 1 0 -0.941918 11.087665 4.836913 45 1 0 -0.251067 10.115332 6.147006 46 1 0 -0.490840 6.496994 3.635824 47 1 0 -2.265885 6.520291 3.637775 48 1 0 -1.371863 7.427845 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928105 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447390 3.883072 5.609923 2.853080 0.000000 6 N 5.940220 5.185099 6.193202 3.086295 1.350518 7 N 7.633320 5.323915 5.678401 4.517534 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385840 9 N 9.349136 12.699267 13.139698 9.010128 10.180059 10 C 7.220193 5.842974 6.181311 4.074872 2.083277 11 C 6.595782 4.016536 5.282749 3.829001 1.345632 12 C 4.088693 3.015227 5.833949 2.422634 1.446395 13 C 4.036803 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715502 3.808435 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346921 9.525772 4.976484 5.928285 18 C 2.543190 6.359247 8.774848 4.071426 5.348608 19 C 8.188745 11.582808 12.240490 7.975549 9.180416 20 C 3.982807 7.642870 9.471023 4.747996 6.061506 21 C 4.699170 8.734764 10.828195 6.070663 7.055310 22 C 6.073734 9.959976 11.623382 6.957543 7.966101 23 C 6.764584 10.225696 11.202767 6.762264 8.013308 24 C 6.297179 9.316236 9.897180 5.605865 7.153496 25 C 4.981853 7.996974 8.961035 4.468030 6.129942 26 C 5.268148 2.374805 3.627136 2.359971 3.017738 27 C 6.424999 3.624294 2.348533 2.650549 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844376 3.617332 2.353043 4.949958 5.155230 30 C 6.932242 2.343675 3.610296 4.800115 4.714084 31 C 5.611862 1.354363 4.068912 3.688246 3.681710 32 H 8.008388 6.917927 6.820412 4.797000 3.125481 33 H 6.775824 3.409998 5.106978 4.323285 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251776 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040248 6.851784 37 H 4.423349 8.746793 11.359958 6.573369 7.305140 38 H 6.769944 10.822354 12.672217 7.978564 8.813874 39 H 7.122435 9.754815 9.733809 5.794069 7.481575 40 H 4.926482 7.376907 7.951148 3.621203 5.633988 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877832 4.504662 2.597954 5.994367 6.124660 43 H 7.374783 2.555546 4.510125 5.769686 5.443076 44 H 4.150145 2.316542 6.160254 3.362021 2.072115 45 H 3.497730 3.846415 6.772707 2.720716 2.044752 46 H 4.208340 4.651576 5.471087 2.631256 5.190632 47 H 3.463400 4.388635 6.572769 3.946068 5.962720 48 H 4.611383 3.467147 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454151 6.447354 0.000000 9 N 9.196275 11.292764 7.632421 0.000000 10 C 1.321811 1.358183 5.751496 9.978757 0.000000 11 C 2.203508 1.322465 5.677490 11.358524 2.087324 12 C 2.435165 3.603378 3.376507 10.048968 3.474086 13 C 3.297625 4.423120 2.970253 10.011171 4.295848 14 C 4.612384 5.903870 2.477503 10.051144 5.733958 15 C 5.743767 6.946215 3.172092 10.364855 6.793017 16 C 4.719084 6.438230 1.305107 8.894050 5.992582 17 C 6.040682 8.045475 2.306748 7.760501 7.356302 18 C 5.254924 7.380235 1.378678 6.862404 6.562650 19 C 8.263140 10.416494 6.486574 1.163234 9.130063 20 C 5.645779 7.885265 2.462908 5.393073 6.872459 21 C 6.558024 8.809360 3.732676 4.832399 7.739411 22 C 7.283214 9.535001 4.877867 3.510335 8.358324 23 C 7.209281 9.425704 5.089825 2.592202 8.194190 24 C 6.387353 8.565296 4.252130 3.510752 7.376125 25 C 5.554316 7.757565 2.871241 4.833405 6.675261 26 C 4.022047 4.382243 4.426712 11.344534 4.658226 27 C 4.395711 4.503179 5.181386 11.507768 4.786480 28 C 5.481061 5.080226 6.530860 12.820560 5.633217 29 C 6.173696 5.529230 7.207712 13.914083 6.303720 30 C 5.914344 5.426699 6.690327 13.789427 6.206303 31 C 4.907506 4.872140 5.365872 12.571367 5.432731 32 H 2.101094 2.151207 6.372859 9.687417 1.081956 33 H 3.232378 2.149389 6.170387 12.301034 3.147187 34 H 3.264259 5.060653 1.905895 8.162667 4.412963 35 H 5.086832 6.130627 3.322061 10.947667 6.144324 36 H 6.910973 8.933570 3.350827 7.717502 8.209988 37 H 6.925021 9.127036 4.073599 5.635910 8.128663 38 H 8.113118 10.343782 5.835927 3.493380 9.155680 39 H 6.647430 8.716695 4.891949 3.494457 7.518339 40 H 5.144502 7.245140 2.525586 5.647239 6.243896 41 H 4.187507 4.578682 4.923089 10.697834 4.595478 42 H 7.121481 6.255969 8.280706 14.914972 7.129214 43 H 6.711356 6.091841 7.452588 14.704124 6.973332 44 H 3.263084 3.954708 4.085545 10.978410 4.118128 45 H 2.526080 4.187406 2.767278 9.223265 3.753214 46 H 5.648327 6.986841 2.989977 9.638050 6.684658 47 H 6.643143 7.932915 3.470421 10.546638 7.753329 48 H 6.086304 6.954972 4.179110 11.326756 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534457 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214764 4.789606 4.817592 3.915573 4.672447 18 C 6.681892 4.387865 4.269909 3.670713 4.346585 19 C 10.396046 8.971870 8.927514 8.919753 9.263275 20 C 7.401559 5.369090 5.282514 4.933462 5.478188 21 C 8.388078 6.412012 6.528091 6.146236 6.768950 22 C 9.270451 7.492076 7.594622 7.344524 7.885112 23 C 9.277119 7.683343 7.628588 7.543236 7.934194 24 C 8.395045 6.839661 6.597499 6.598948 6.872920 25 C 7.416386 5.641220 5.342337 5.236995 5.562477 26 C 3.319585 2.518513 1.525002 2.538038 2.997854 27 C 3.753810 3.588187 2.534659 3.622758 3.664213 28 C 4.417593 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090299 4.354601 5.125925 5.093126 30 C 4.371147 4.400294 3.851730 4.424434 4.633796 31 C 3.675131 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638134 7.643812 33 H 1.081053 2.858480 3.602576 4.874222 5.926035 34 H 4.417094 2.666544 1.923657 2.469575 3.064864 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131766 5.747496 5.876881 4.951727 5.671575 37 H 8.626701 6.565174 6.820558 6.312868 7.046642 38 H 10.105439 8.352822 8.556166 8.275199 8.863436 39 H 8.648167 7.296778 6.938578 7.074613 7.214798 40 H 6.871212 5.155245 4.626766 4.613642 4.791284 41 H 4.049895 3.829037 2.726348 3.862650 3.817543 42 H 5.548068 6.138614 5.438495 6.176473 6.056382 43 H 5.011831 5.081148 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810762 4.223002 45 H 3.299290 1.091271 2.177346 2.733163 4.179259 46 H 6.092715 4.227578 2.788825 2.170513 1.092475 47 H 6.849814 4.710395 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432949 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764153 2.486931 3.718283 1.402677 26 C 3.865285 6.247863 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518399 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553128 12.906216 9.546101 30 C 5.875525 8.224673 7.967878 12.730212 9.097205 31 C 4.534458 6.863064 6.616156 11.491182 7.769879 32 H 6.779093 7.959114 7.076868 8.932367 7.177167 33 H 5.731350 7.622711 7.225770 11.308403 8.093551 34 H 2.422300 4.171971 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741353 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634032 2.675963 3.408639 40 H 3.784648 4.035374 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521972 8.787882 8.672033 13.626734 9.876212 44 H 3.379337 5.139166 5.008485 9.884912 6.130428 45 H 2.556997 3.927579 3.540479 8.132488 4.485905 46 H 2.766967 4.795889 4.187358 8.573605 5.083724 47 H 2.690367 4.482025 4.395353 9.436036 5.582105 48 H 3.436368 5.706799 5.403095 10.241349 6.526056 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036101 9.076943 9.030515 7.921746 6.711688 27 C 8.697520 9.604570 9.358080 8.135699 7.051832 28 C 10.080762 10.987755 10.716411 9.471821 8.412618 29 C 10.846399 11.853073 11.707764 10.517458 9.376813 30 C 10.332238 11.439093 11.456815 10.361062 9.131146 31 C 8.978960 10.109843 10.189424 9.146384 7.884605 32 H 7.953415 8.405626 8.137942 7.374117 6.863303 33 H 9.106181 10.073664 10.139012 9.241038 8.182236 34 H 5.102342 5.998097 5.845656 4.729255 3.534875 35 H 6.804447 8.074369 8.403125 7.546236 6.171273 36 H 2.932159 4.252793 5.275739 5.289123 4.292073 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246795 9.039212 8.661635 7.387489 6.404953 42 H 11.923442 12.919002 12.744598 11.533575 10.414940 43 H 11.065231 12.224284 12.324731 11.274509 10.011870 44 H 7.094948 8.253683 8.566948 7.790819 6.554454 45 H 5.426293 6.526789 6.825525 6.107136 4.917415 46 H 6.440458 7.428091 7.307362 6.150522 4.919927 47 H 6.779501 7.936373 8.091966 7.127362 5.814962 48 H 7.831839 8.934888 8.934875 7.822107 6.539895 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626034 5.614265 6.433267 7.194605 7.204510 33 H 3.176278 3.711884 4.125803 4.112255 3.624209 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220990 37 H 8.340596 9.143457 10.514103 11.166341 10.527685 38 H 10.055289 10.628593 12.014157 12.850222 12.390132 39 H 8.143764 8.172655 9.454010 10.591802 10.577427 40 H 5.892784 6.116254 7.454015 8.466865 8.313120 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324176 3.653332 4.731675 5.436121 5.219454 47 H 4.007230 4.726323 5.636801 5.956638 5.402028 48 H 2.666369 3.192231 3.926181 4.231803 3.842443 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044003 4.993930 0.000000 35 H 2.835624 7.123658 4.774173 3.473888 0.000000 36 H 7.861272 8.764083 8.543541 5.214780 5.207965 37 H 9.150644 8.408858 9.278479 5.630708 6.818250 38 H 11.044629 9.160905 10.911521 7.021591 8.942630 39 H 9.440456 7.427834 9.520310 5.018662 8.083984 40 H 7.126348 6.498479 7.599617 2.751370 5.630529 41 H 3.369672 5.279343 4.275034 3.172778 4.523959 42 H 3.390752 7.975480 4.879322 6.933501 6.066879 43 H 2.136528 7.992451 4.119446 6.556798 4.579393 44 H 2.813768 5.156423 2.672540 3.645167 2.555730 45 H 4.109712 4.603857 3.784606 2.558797 3.023234 46 H 4.246721 7.427921 6.272321 2.645043 3.063049 47 H 4.425812 8.602356 6.839896 3.872953 2.511969 48 H 3.061886 7.887111 5.750236 3.741001 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312091 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303056 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959176 2.472164 0.000000 41 H 8.207376 8.803439 10.084960 7.322848 5.424617 42 H 11.096205 12.249380 13.921539 11.566286 9.484643 43 H 9.735224 11.177743 13.144250 11.542866 9.235224 44 H 6.030020 7.106983 9.060938 8.305953 6.113280 45 H 4.832915 5.529082 7.345065 6.678259 4.606684 46 H 5.806802 6.876028 8.452957 6.377250 4.041477 47 H 5.372136 6.964919 8.865001 7.546073 5.158736 48 H 6.702953 8.111822 9.923883 8.087086 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771736 0.000000 46 H 3.494471 6.390172 6.053966 4.766586 4.410884 47 H 4.896049 6.869609 5.980934 4.904256 4.824941 48 H 3.557451 5.127817 4.538181 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528755153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000022 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2076. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3642 726. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000010 0.000000810 0.000000308 2 9 0.000000285 0.000001145 0.000000721 3 9 -0.000000546 0.000000293 -0.000000145 4 8 -0.000000175 -0.000000063 -0.000000139 5 7 0.000000668 -0.000000060 0.000000215 6 7 0.000001012 -0.000000763 0.000000251 7 7 0.000000913 -0.000000632 0.000000386 8 7 -0.000000305 0.000000093 -0.000000084 9 7 -0.000000411 -0.000002091 -0.000001196 10 6 0.000001012 -0.000000773 0.000000128 11 6 0.000001190 0.000000006 0.000000393 12 6 0.000000394 0.000000064 0.000000411 13 6 0.000000061 0.000000326 0.000000117 14 6 -0.000000219 0.000000731 0.000000246 15 6 -0.000000659 0.000000806 0.000000005 16 6 -0.000000037 0.000000511 0.000000059 17 6 0.000000004 0.000000317 0.000000183 18 6 -0.000000135 -0.000000040 0.000000010 19 6 -0.000000276 -0.000001812 -0.000000933 20 6 -0.000000181 -0.000000481 -0.000000212 21 6 0.000000008 -0.000000596 -0.000000358 22 6 -0.000000071 -0.000001017 -0.000000525 23 6 -0.000000383 -0.000001263 -0.000000793 24 6 -0.000000470 -0.000001176 -0.000000856 25 6 -0.000000422 -0.000000769 -0.000000532 26 6 -0.000000055 0.000000543 0.000000250 27 6 -0.000000250 0.000000331 -0.000000029 28 6 -0.000000273 0.000000448 0.000000105 29 6 -0.000000184 0.000000903 0.000000314 30 6 0.000000071 0.000001110 0.000000467 31 6 0.000000149 0.000000902 0.000000531 32 1 0.000001067 -0.000001211 0.000000024 33 1 0.000000974 0.000000133 0.000000642 34 1 -0.000000186 -0.000000154 -0.000000150 35 1 -0.000000060 0.000000974 0.000000425 36 1 0.000000090 0.000000350 0.000000202 37 1 0.000000186 -0.000000378 -0.000000100 38 1 0.000000094 -0.000001143 -0.000000489 39 1 -0.000000644 -0.000001406 -0.000000972 40 1 -0.000000562 -0.000000636 -0.000000606 41 1 -0.000000370 0.000000010 -0.000000221 42 1 -0.000000210 0.000001011 0.000000358 43 1 0.000000173 0.000001407 0.000000754 44 1 0.000000685 0.000000508 0.000000544 45 1 0.000000576 0.000000061 0.000000399 46 1 -0.000000889 0.000000549 -0.000000226 47 1 -0.000000871 0.000001091 0.000000045 48 1 -0.000000759 0.000001027 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000046 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= 1.73D-11 DEPred=-1.76D-11 R=-9.84D-01 Trust test=-9.84D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.52830827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 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-0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.971828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392330 9.343756 -0.040614 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653628 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039804 11.829203 5.581818 11 6 0 1.457598 12.233515 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362395 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016239 5.273100 10.389650 24 6 0 2.265779 5.345116 9.011978 25 6 0 1.325317 5.920489 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436038 2.100112 32 1 0 3.998002 11.886373 6.081036 33 1 0 0.798198 12.634442 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020721 6.775712 10.485748 38 1 0 0.630770 5.739085 11.979697 39 1 0 3.190649 4.948034 8.607393 40 1 0 1.513750 5.969315 7.105195 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496987 3.635827 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427835 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678410 4.517554 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010133 10.180084 10 C 7.220186 5.842963 6.181295 4.074880 2.083277 11 C 6.595762 4.016523 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957531 7.966082 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316251 9.897200 5.605886 7.153551 25 C 4.981850 7.996990 8.961055 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820387 4.797006 3.125481 33 H 6.775796 3.409984 5.107017 4.323310 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851773 37 H 4.423352 8.746760 11.359932 6.573338 7.305078 38 H 6.769947 10.822332 12.672199 7.978543 8.813835 39 H 7.122432 9.754842 9.733843 5.794105 7.481660 40 H 4.926475 7.376936 7.951185 3.621253 5.634081 41 H 6.560886 4.513688 2.589484 2.251417 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374775 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196310 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978808 0.000000 11 C 2.203509 1.322465 5.677502 11.358559 2.087323 12 C 2.435166 3.603378 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477503 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416538 6.486573 1.163234 9.130110 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558002 8.809334 3.732672 4.832399 7.739390 22 C 7.283203 9.534988 4.877864 3.510336 8.358315 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387424 8.565379 4.252133 3.510752 7.376212 25 C 5.554386 7.757643 2.871245 4.833405 6.675343 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395692 4.503188 5.181388 11.507773 4.786469 28 C 5.481039 5.080230 6.530861 12.820566 5.633201 29 C 6.173676 5.529225 7.207713 13.914088 6.303701 30 C 5.914328 5.426688 6.690327 13.789432 6.206286 31 C 4.907492 4.872131 5.365872 12.571371 5.432717 32 H 2.101094 2.151207 6.372881 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301064 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910974 8.933557 3.350827 7.717498 8.209986 37 H 6.924965 9.126967 4.073590 5.635911 8.128601 38 H 8.113084 10.343741 5.835922 3.493380 9.155645 39 H 6.647533 8.716820 4.891954 3.494457 7.518467 40 H 5.144613 7.245262 2.525594 5.647240 6.244021 41 H 4.187489 4.578698 4.923092 10.697840 4.595472 42 H 7.121459 6.255962 8.280707 14.914977 7.129193 43 H 6.711341 6.091825 7.452587 14.704128 6.973313 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526087 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986856 2.989971 9.638037 6.684664 47 H 6.643143 7.932922 3.470416 10.546627 7.753332 48 H 6.086296 6.954978 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919752 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388047 6.411982 6.528074 6.146231 6.768953 22 C 9.270433 7.492053 7.594608 7.344519 7.885112 23 C 9.277144 7.683347 7.628590 7.543234 7.934186 24 C 8.395111 6.839693 6.597517 6.598951 6.872904 25 C 7.416450 5.641253 5.342358 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081054 2.858479 3.602590 4.874225 5.926047 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105396 8.352785 8.556144 8.275192 8.863440 39 H 8.648268 7.296830 6.938610 7.074619 7.214778 40 H 6.871315 5.155307 4.626807 4.613649 4.791259 41 H 4.049917 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906221 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959120 7.076886 8.932424 7.177197 33 H 5.731346 7.622689 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582103 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412638 29 C 10.846384 11.853061 11.707767 10.517476 9.376831 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978943 10.109830 10.189426 9.146401 7.884622 32 H 7.953400 8.405623 8.137992 7.374217 6.863394 33 H 9.106147 10.073641 10.139032 9.241097 8.182292 34 H 5.102327 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404975 42 H 11.923428 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324732 11.274524 10.011886 44 H 7.094914 8.253657 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917448 46 H 6.440460 7.428090 7.307351 6.150501 4.919907 47 H 6.779513 7.936380 8.091958 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614248 6.433244 7.194580 7.204489 33 H 3.176298 3.711918 4.125837 4.112278 3.624219 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766437 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340565 9.143429 10.514075 11.166312 10.527654 38 H 10.055267 10.628573 12.014137 12.850201 12.390111 39 H 8.143796 8.172689 9.454044 10.591834 10.577457 40 H 5.892821 6.116293 7.454051 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993952 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764087 8.543514 5.214778 5.207965 37 H 9.150612 8.408801 9.278407 5.630681 6.818239 38 H 11.044607 9.160874 10.911475 7.021573 8.942623 39 H 9.440485 7.427978 9.520403 5.018693 8.083992 40 H 7.126381 6.498614 7.599711 2.751420 5.630538 41 H 3.369672 5.279330 4.275072 3.172779 4.523959 42 H 3.390752 7.975452 4.879345 6.933502 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672528 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272342 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750251 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803413 10.084942 7.322884 5.424660 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177711 13.144228 11.542894 9.235253 44 H 6.029997 7.106922 9.060897 8.305999 6.113332 45 H 4.832899 5.529019 7.345024 6.678308 4.606746 46 H 5.806809 6.876037 8.452961 6.377222 4.041444 47 H 5.372149 6.964944 8.865017 7.546038 5.158693 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524634805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000024 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3463 3388. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000768 0.000000452 2 9 0.000000345 0.000001137 0.000000688 3 9 -0.000000504 0.000000263 -0.000000154 4 8 -0.000000128 -0.000000078 -0.000000112 5 7 0.000000737 -0.000000346 0.000000424 6 7 0.000000678 -0.000000520 0.000000135 7 7 0.000001321 -0.000000626 0.000000439 8 7 -0.000000069 0.000000079 -0.000000123 9 7 -0.000000393 -0.000002105 -0.000001185 10 6 0.000001040 -0.000000742 0.000000045 11 6 0.000000863 -0.000000167 0.000000470 12 6 0.000000611 0.000000281 0.000000332 13 6 -0.000000034 0.000000289 0.000000214 14 6 -0.000000191 0.000000651 0.000000187 15 6 -0.000000754 0.000000885 0.000000018 16 6 -0.000000273 0.000000485 0.000000202 17 6 -0.000000078 0.000000369 0.000000109 18 6 -0.000000164 0.000000002 -0.000000088 19 6 -0.000000412 -0.000001697 -0.000001048 20 6 -0.000000160 -0.000000457 -0.000000386 21 6 -0.000000036 -0.000000633 -0.000000234 22 6 -0.000000071 -0.000001055 -0.000000501 23 6 -0.000000212 -0.000001364 -0.000000746 24 6 -0.000000444 -0.000001163 -0.000000727 25 6 -0.000000404 -0.000000711 -0.000000601 26 6 -0.000000035 0.000000518 0.000000200 27 6 -0.000000239 0.000000287 0.000000015 28 6 -0.000000356 0.000000541 0.000000004 29 6 -0.000000136 0.000000860 0.000000339 30 6 0.000000050 0.000001088 0.000000592 31 6 0.000000055 0.000000951 0.000000424 32 1 0.000001094 -0.000001229 0.000000040 33 1 0.000000943 0.000000212 0.000000564 34 1 -0.000000186 -0.000000146 -0.000000176 35 1 -0.000000029 0.000000995 0.000000436 36 1 0.000000023 0.000000366 0.000000167 37 1 0.000000175 -0.000000437 -0.000000090 38 1 0.000000055 -0.000001159 -0.000000499 39 1 -0.000000642 -0.000001364 -0.000000993 40 1 -0.000000526 -0.000000626 -0.000000568 41 1 -0.000000386 -0.000000003 -0.000000182 42 1 -0.000000213 0.000001016 0.000000357 43 1 0.000000184 0.000001408 0.000000744 44 1 0.000000688 0.000000480 0.000000643 45 1 0.000000584 0.000000065 0.000000308 46 1 -0.000000842 0.000000543 -0.000000205 47 1 -0.000000846 0.000001082 0.000000027 48 1 -0.000000756 0.000001005 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000034 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -1.23D-11 DEPred=-1.97D-11 R= 6.23D-01 Trust test= 6.23D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.19003133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.133052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979810 6.699716 2 9 0 -1.992312 10.817550 2.789943 3 9 0 2.392321 9.343746 -0.040618 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110682 11.215299 5.090259 6 7 0 2.126699 10.941878 5.936930 7 7 0 2.679309 12.653599 4.564462 8 7 0 -0.489483 7.380064 6.492419 9 7 0 3.766432 4.199195 11.971755 10 6 0 3.039814 11.829182 5.581829 11 6 0 1.457622 12.233496 4.281783 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352618 8.344860 4.380030 15 6 0 -1.370231 7.119805 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183675 7.277715 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110668 6.362363 10.063643 22 6 0 0.819960 5.786405 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265800 5.345161 9.011983 25 6 0 1.325334 5.920530 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303898 9.708457 0.660224 29 6 0 0.340393 10.492296 0.044440 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998009 11.886348 6.081053 33 1 0 0.798233 12.634421 3.524723 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980025 4.144365 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020753 6.775647 10.485741 38 1 0 0.630743 5.739031 11.979689 39 1 0 3.190684 4.948110 8.607401 40 1 0 1.513781 5.969380 7.105203 41 1 0 1.961271 8.671026 2.422525 42 1 0 0.463673 10.805039 -0.986293 43 1 0 -1.564408 11.471549 0.356839 44 1 0 -0.941922 11.087661 4.836914 45 1 0 -0.251068 10.115330 6.147007 46 1 0 -0.490836 6.496992 3.635824 47 1 0 -2.265881 6.520287 3.637772 48 1 0 -1.371857 7.427842 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447385 3.883070 5.609921 2.853082 0.000000 6 N 5.940218 5.185097 6.193195 3.086295 1.350518 7 N 7.633314 5.323912 5.678403 4.517539 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010129 10.180064 10 C 7.220190 5.842972 6.181306 4.074874 2.083277 11 C 6.595776 4.016533 5.282752 3.829006 1.345632 12 C 4.088688 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715505 3.808435 5.597352 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928281 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180420 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734758 10.828190 6.070657 7.055299 22 C 6.073735 9.959971 11.623378 6.957538 7.966092 23 C 6.764584 10.225695 11.202767 6.762264 8.013312 24 C 6.297178 9.316240 9.897185 5.605871 7.153512 25 C 4.981852 7.996979 8.961040 4.468038 6.129959 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008386 6.917924 6.820404 4.797002 3.125481 33 H 6.775816 3.409995 5.106987 4.323291 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251778 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605625 6.040246 6.851780 37 H 4.423350 8.746782 11.359948 6.573358 7.305118 38 H 6.769945 10.822347 12.672210 7.978556 8.813858 39 H 7.122434 9.754824 9.733819 5.794080 7.481601 40 H 4.926479 7.376917 7.951159 3.621219 5.634018 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124658 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316543 6.160255 3.362021 2.072115 45 H 3.497725 3.846417 6.772706 2.720715 2.044752 46 H 4.208342 4.651576 5.471090 2.631256 5.190632 47 H 3.463405 4.388635 6.572771 3.946067 5.962720 48 H 4.611385 3.467147 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447358 0.000000 9 N 9.196282 11.292775 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978769 0.000000 11 C 2.203508 1.322465 5.677493 11.358532 2.087324 12 C 2.435165 3.603378 3.376508 10.048969 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743767 6.946217 3.172091 10.364853 6.793018 16 C 4.719085 6.438231 1.305107 8.894050 5.992583 17 C 6.040681 8.045471 2.306748 7.760500 7.356300 18 C 5.254925 7.380236 1.378678 6.862404 6.562652 19 C 8.263147 10.416503 6.486574 1.163234 9.130074 20 C 5.645783 7.885268 2.462908 5.393073 6.872464 21 C 6.558014 8.809349 3.732675 4.832399 7.739400 22 C 7.283207 9.534993 4.877866 3.510335 8.358317 23 C 7.209288 9.425712 5.089825 2.592202 8.194199 24 C 6.387374 8.565319 4.252131 3.510752 7.376150 25 C 5.554337 7.757588 2.871243 4.833405 6.675285 26 C 4.022043 4.382243 4.426712 11.344535 4.658224 27 C 4.395706 4.503181 5.181386 11.507768 4.786477 28 C 5.481055 5.080226 6.530860 12.820560 5.633212 29 C 6.173690 5.529228 7.207712 13.914083 6.303715 30 C 5.914340 5.426696 6.690327 13.789427 6.206298 31 C 4.907502 4.872138 5.365872 12.571368 5.432728 32 H 2.101094 2.151207 6.372864 9.687431 1.081956 33 H 3.232378 2.149390 6.170389 12.301040 3.147187 34 H 3.264260 5.060659 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209986 37 H 6.924999 9.127010 4.073596 5.635910 8.128639 38 H 8.113103 10.343764 5.835925 3.493380 9.155664 39 H 6.647461 8.716732 4.891950 3.494457 7.518378 40 H 5.144538 7.245178 2.525588 5.647239 6.243935 41 H 4.187502 4.578685 4.923089 10.697834 4.595476 42 H 7.121475 6.255966 8.280706 14.914972 7.129208 43 H 6.711352 6.091837 7.452587 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767278 9.223266 3.753215 46 H 5.648326 6.986845 2.989975 9.638046 6.684660 47 H 6.643143 7.932917 3.470420 10.546636 7.753330 48 H 6.086302 6.954974 4.179108 11.326753 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672449 18 C 6.681891 4.387863 4.269908 3.670713 4.346586 19 C 10.396053 8.971871 8.927514 8.919752 9.263272 20 C 7.401560 5.369089 5.282514 4.933461 5.478187 21 C 8.388066 6.412002 6.528085 6.146234 6.768952 22 C 9.270442 7.492067 7.594616 7.344522 7.885112 23 C 9.277124 7.683343 7.628588 7.543235 7.934192 24 C 8.395064 6.839671 6.597504 6.598949 6.872915 25 C 7.416405 5.641230 5.342344 5.236996 5.562472 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417595 4.729976 3.809727 4.770056 4.655050 29 C 4.715407 5.090298 4.354601 5.125926 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638134 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417099 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131760 5.747491 5.876879 4.951727 5.671578 37 H 8.626676 6.565154 6.820546 6.312865 7.046645 38 H 10.105422 8.352809 8.556158 8.275196 8.863437 39 H 8.648198 7.296794 6.938588 7.074615 7.214792 40 H 6.871244 5.155265 4.626779 4.613644 4.791276 41 H 4.049900 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883201 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762625 27 C 4.871916 7.235856 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616155 11.491182 7.769879 32 H 6.779095 7.959114 7.076871 8.932380 7.177173 33 H 5.731349 7.622704 7.225768 11.308409 8.093552 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741356 2.729880 4.583013 2.163436 38 H 6.866340 5.069026 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672033 13.626734 9.876211 44 H 3.379334 5.139160 5.008481 9.884912 6.130426 45 H 2.556996 3.927574 3.540476 8.132488 4.485903 46 H 2.766967 4.795891 4.187358 8.573602 5.083723 47 H 2.690368 4.482029 4.395354 9.436034 5.582105 48 H 3.436368 5.706802 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030515 7.921751 6.711694 27 C 8.697515 9.604565 9.358080 8.135705 7.051838 28 C 10.080756 10.987750 10.716411 9.471826 8.412624 29 C 10.846393 11.853068 11.707764 10.517463 9.376818 30 C 10.332232 11.439088 11.456814 10.361067 9.131151 31 C 8.978954 10.109838 10.189424 9.146389 7.884610 32 H 7.953406 8.405620 8.137954 7.374146 6.863329 33 H 9.106169 10.073655 10.139016 9.241055 8.182253 34 H 5.102336 5.998092 5.845656 4.729260 3.534882 35 H 6.804446 8.074367 8.403125 7.546237 6.171274 36 H 2.932162 4.252795 5.275738 5.289121 4.292070 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661635 7.387494 6.404959 42 H 11.923437 12.918997 12.744598 11.533580 10.414945 43 H 11.065225 12.224279 12.324731 11.274513 10.011875 44 H 7.094937 8.253674 8.566948 7.790827 6.554463 45 H 5.426280 6.526779 6.825525 6.107145 4.917425 46 H 6.440459 7.428091 7.307359 6.150515 4.919921 47 H 6.779506 7.936376 8.091964 7.127355 5.814955 48 H 7.831840 8.934887 8.934873 7.822103 6.539891 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614260 6.433260 7.194598 7.204505 33 H 3.176283 3.711893 4.125812 4.112261 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340586 9.143447 10.514093 11.166331 10.527674 38 H 10.055281 10.628585 12.014149 12.850214 12.390125 39 H 8.143774 8.172665 9.454020 10.591812 10.577436 40 H 5.892796 6.116266 7.454026 8.466876 8.313130 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653334 4.731678 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044007 4.993936 0.000000 35 H 2.835623 7.123658 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543533 5.214779 5.207965 37 H 9.150633 8.408835 9.278454 5.630698 6.818247 38 H 11.044621 9.160889 10.911504 7.021584 8.942627 39 H 9.440465 7.427877 9.520338 5.018672 8.083986 40 H 7.126359 6.498521 7.599646 2.751386 5.630532 41 H 3.369672 5.279339 4.275043 3.172778 4.523959 42 H 3.390752 7.975472 4.879328 6.933501 6.066879 43 H 2.136528 7.992445 4.119446 6.556798 4.579393 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023236 46 H 4.246722 7.427922 6.272327 2.645041 3.063049 47 H 4.425812 8.602357 6.839898 3.872952 2.511968 48 H 3.061887 7.887109 5.750240 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312100 0.000000 38 H 4.712102 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803429 10.084953 7.322858 5.424630 42 H 11.096205 12.249371 13.921532 11.566295 9.484653 43 H 9.735223 11.177733 13.144242 11.542874 9.235233 44 H 6.030012 7.106962 9.060924 8.305967 6.113298 45 H 4.832909 5.529060 7.345050 6.678275 4.606705 46 H 5.806805 6.876032 8.452959 6.377241 4.041467 47 H 5.372140 6.964928 8.865008 7.546062 5.158722 48 H 6.702956 8.111824 9.923884 8.087080 5.702594 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494473 6.390174 6.053967 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904255 4.824942 48 H 3.557452 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528143155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2797 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000816 0.000000315 2 9 0.000000310 0.000001137 0.000000708 3 9 -0.000000530 0.000000285 -0.000000153 4 8 -0.000000197 -0.000000058 -0.000000119 5 7 0.000000792 0.000000010 0.000000227 6 7 0.000000916 -0.000000746 0.000000217 7 7 0.000000905 -0.000000548 0.000000271 8 7 -0.000000259 0.000000062 -0.000000010 9 7 -0.000000380 -0.000002116 -0.000001167 10 6 0.000000998 -0.000000891 0.000000225 11 6 0.000001042 -0.000000089 0.000000394 12 6 0.000000464 0.000000111 0.000000396 13 6 0.000000075 0.000000337 0.000000134 14 6 -0.000000206 0.000000696 0.000000221 15 6 -0.000000679 0.000000818 -0.000000001 16 6 -0.000000115 0.000000526 0.000000104 17 6 0.000000056 0.000000325 0.000000145 18 6 -0.000000107 -0.000000044 -0.000000025 19 6 -0.000000349 -0.000001756 -0.000001001 20 6 -0.000000201 -0.000000455 -0.000000283 21 6 0.000000020 -0.000000608 -0.000000330 22 6 -0.000000052 -0.000001024 -0.000000525 23 6 -0.000000346 -0.000001284 -0.000000777 24 6 -0.000000482 -0.000001170 -0.000000821 25 6 -0.000000411 -0.000000771 -0.000000529 26 6 -0.000000042 0.000000532 0.000000227 27 6 -0.000000264 0.000000326 -0.000000003 28 6 -0.000000288 0.000000462 0.000000093 29 6 -0.000000175 0.000000895 0.000000308 30 6 0.000000054 0.000001109 0.000000505 31 6 0.000000135 0.000000907 0.000000522 32 1 0.000001123 -0.000001204 0.000000051 33 1 0.000001010 0.000000139 0.000000666 34 1 -0.000000185 -0.000000145 -0.000000168 35 1 -0.000000054 0.000000981 0.000000427 36 1 0.000000062 0.000000347 0.000000213 37 1 0.000000171 -0.000000390 -0.000000099 38 1 0.000000080 -0.000001147 -0.000000501 39 1 -0.000000650 -0.000001391 -0.000000979 40 1 -0.000000554 -0.000000632 -0.000000593 41 1 -0.000000382 0.000000012 -0.000000216 42 1 -0.000000211 0.000001015 0.000000352 43 1 0.000000174 0.000001409 0.000000748 44 1 0.000000691 0.000000492 0.000000572 45 1 0.000000573 0.000000067 0.000000372 46 1 -0.000000882 0.000000551 -0.000000222 47 1 -0.000000868 0.000001085 0.000000040 48 1 -0.000000759 0.000001019 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000032 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 2.27D-11 DEPred=-9.13D-12 R=-2.49D+00 Trust test=-2.49D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.99232998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.486956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979817 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653627 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039804 11.829203 5.581818 11 6 0 1.457598 12.233515 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362394 10.063648 22 6 0 0.819973 5.786431 10.912739 23 6 0 2.016239 5.273100 10.389650 24 6 0 2.265780 5.345117 9.011978 25 6 0 1.325317 5.920491 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081036 33 1 0 0.798199 12.634442 3.524738 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020722 6.775709 10.485748 38 1 0 0.630769 5.739083 11.979697 39 1 0 3.190650 4.948036 8.607393 40 1 0 1.513751 5.969317 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941929 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139704 9.010132 10.180084 10 C 7.220186 5.842963 6.181295 4.074880 2.083277 11 C 6.595761 4.016523 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070647 7.055283 22 C 6.073735 9.959962 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316251 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107016 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746761 11.359933 6.573339 7.305080 38 H 6.769947 10.822333 12.672199 7.978544 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481659 40 H 4.926476 7.376936 7.951184 3.621252 5.634080 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443067 44 H 4.150119 2.316543 6.160257 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572773 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196310 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358559 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416538 6.486573 1.163234 9.130110 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387423 8.565378 4.252132 3.510752 7.376211 25 C 5.554385 7.757642 2.871245 4.833405 6.675342 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395692 4.503187 5.181388 11.507773 4.786469 28 C 5.481039 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914087 6.303701 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907492 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301064 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209986 37 H 6.924966 9.126969 4.073590 5.635911 8.128603 38 H 8.113086 10.343743 5.835922 3.493380 9.155646 39 H 6.647531 8.716818 4.891954 3.494457 7.518465 40 H 5.144612 7.245260 2.525594 5.647240 6.244020 41 H 4.187489 4.578697 4.923092 10.697840 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129193 43 H 6.711341 6.091825 7.452587 14.704127 6.973313 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684664 47 H 6.643143 7.932921 3.470416 10.546626 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277144 7.683348 7.628590 7.543234 7.934186 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416449 5.641253 5.342358 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926047 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626634 6.565118 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648267 7.296829 6.938609 7.074619 7.214778 40 H 6.871314 5.155306 4.626806 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076886 8.932424 7.177197 33 H 5.731346 7.622689 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707767 10.517475 9.376830 30 C 10.332222 11.439081 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953401 8.405624 8.137992 7.374216 6.863393 33 H 9.106148 10.073642 10.139032 9.241096 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246783 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253657 8.566949 7.790844 6.554480 45 H 5.426259 6.526763 6.825527 6.107165 4.917447 46 H 6.440460 7.428090 7.307351 6.150501 4.919907 47 H 6.779513 7.936380 8.091957 7.127339 5.814938 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204489 33 H 3.176297 3.711917 4.125836 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454043 10.591833 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993952 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543514 5.214778 5.207965 37 H 9.150613 8.408803 9.278409 5.630681 6.818239 38 H 11.044608 9.160875 10.911477 7.021574 8.942624 39 H 9.440485 7.427976 9.520401 5.018692 8.083992 40 H 7.126380 6.498612 7.599709 2.751419 5.630537 41 H 3.369672 5.279330 4.275071 3.172779 4.523959 42 H 3.390752 7.975452 4.879344 6.933502 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803413 10.084942 7.322883 5.424659 42 H 11.096203 12.249353 13.921519 11.566317 9.484674 43 H 9.735218 11.177712 13.144228 11.542893 9.235252 44 H 6.029997 7.106923 9.060898 8.305998 6.113331 45 H 4.832899 5.529021 7.345025 6.678307 4.606744 46 H 5.806809 6.876037 8.452960 6.377222 4.041444 47 H 5.372149 6.964943 8.865016 7.546038 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127821 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524851193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000013 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2612 448. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 0.000000771 0.000000428 2 9 0.000000335 0.000001142 0.000000689 3 9 -0.000000510 0.000000268 -0.000000154 4 8 -0.000000137 -0.000000074 -0.000000119 5 7 0.000000701 -0.000000331 0.000000409 6 7 0.000000709 -0.000000517 0.000000107 7 7 0.000001312 -0.000000590 0.000000420 8 7 -0.000000117 0.000000088 -0.000000129 9 7 -0.000000401 -0.000002099 -0.000001192 10 6 0.000001035 -0.000000767 0.000000080 11 6 0.000000912 -0.000000188 0.000000498 12 6 0.000000593 0.000000251 0.000000347 13 6 -0.000000020 0.000000316 0.000000193 14 6 -0.000000202 0.000000665 0.000000196 15 6 -0.000000735 0.000000873 0.000000020 16 6 -0.000000238 0.000000481 0.000000173 17 6 -0.000000072 0.000000356 0.000000138 18 6 -0.000000157 -0.000000001 -0.000000079 19 6 -0.000000379 -0.000001722 -0.000001020 20 6 -0.000000165 -0.000000463 -0.000000357 21 6 -0.000000033 -0.000000627 -0.000000254 22 6 -0.000000078 -0.000001047 -0.000000505 23 6 -0.000000231 -0.000001352 -0.000000746 24 6 -0.000000450 -0.000001163 -0.000000754 25 6 -0.000000412 -0.000000715 -0.000000593 26 6 -0.000000032 0.000000515 0.000000207 27 6 -0.000000251 0.000000296 0.000000015 28 6 -0.000000342 0.000000523 0.000000020 29 6 -0.000000141 0.000000866 0.000000332 30 6 0.000000047 0.000001092 0.000000576 31 6 0.000000074 0.000000940 0.000000445 32 1 0.000001083 -0.000001220 0.000000026 33 1 0.000000942 0.000000209 0.000000563 34 1 -0.000000177 -0.000000154 -0.000000167 35 1 -0.000000033 0.000000989 0.000000437 36 1 0.000000034 0.000000365 0.000000171 37 1 0.000000177 -0.000000431 -0.000000093 38 1 0.000000058 -0.000001159 -0.000000494 39 1 -0.000000636 -0.000001367 -0.000000991 40 1 -0.000000530 -0.000000623 -0.000000573 41 1 -0.000000381 -0.000000003 -0.000000188 42 1 -0.000000212 0.000001015 0.000000357 43 1 0.000000182 0.000001409 0.000000744 44 1 0.000000689 0.000000484 0.000000629 45 1 0.000000580 0.000000063 0.000000318 46 1 -0.000000852 0.000000544 -0.000000210 47 1 -0.000000851 0.000001082 0.000000030 48 1 -0.000000757 0.000001009 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000028 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= -5.32D-11 DEPred=-8.49D-12 R= 6.27D+00 Trust test= 6.27D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.38017942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.683457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979811 6.699716 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110681 11.215300 5.090259 6 7 0 2.126699 10.941880 5.936928 7 7 0 2.679305 12.653604 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766431 4.199192 11.971754 10 6 0 3.039812 11.829185 5.581828 11 6 0 1.457618 12.233499 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119804 3.456186 16 6 0 -1.475517 7.895924 5.810564 17 6 0 -2.183674 7.277717 8.054573 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681235 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819963 5.786410 10.912735 23 6 0 2.016243 5.273110 10.389650 24 6 0 2.265796 5.345153 9.011982 25 6 0 1.325331 5.920522 8.171773 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081051 33 1 0 0.798227 12.634424 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733867 7.070138 8.961169 37 1 0 -1.020747 6.775659 10.485742 38 1 0 0.630748 5.739042 11.979690 39 1 0 3.190678 4.948096 8.607400 40 1 0 1.513775 5.969368 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356839 44 1 0 -0.941923 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520286 3.637772 48 1 0 -1.371854 7.427841 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447383 3.883069 5.609920 2.853083 0.000000 6 N 5.940217 5.185096 6.193192 3.086294 1.350519 7 N 7.633312 5.323910 5.678403 4.517541 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139699 9.010129 10.180066 10 C 7.220189 5.842970 6.181305 4.074875 2.083277 11 C 6.595773 4.016531 5.282754 3.829009 1.345632 12 C 4.088686 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928279 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188744 11.582808 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055295 22 C 6.073735 9.959969 11.623376 6.957536 7.966090 23 C 6.764583 10.225695 11.202767 6.762264 8.013314 24 C 6.297177 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961043 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008385 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106991 4.323294 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257894 10.605625 6.040246 6.851778 37 H 4.423350 8.746778 11.359945 6.573354 7.305110 38 H 6.769946 10.822344 12.672207 7.978553 8.813853 39 H 7.122434 9.754827 9.733823 5.794084 7.481612 40 H 4.926479 7.376920 7.951164 3.621225 5.634029 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150134 2.316543 6.160255 3.362021 2.072115 45 H 3.497723 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631256 5.190633 47 H 3.463407 4.388635 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447361 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203508 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040681 8.045470 2.306748 7.760500 7.356300 18 C 5.254926 7.380237 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130079 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387382 8.565329 4.252131 3.510752 7.376160 25 C 5.554345 7.757597 2.871243 4.833405 6.675295 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481052 5.080227 6.530860 12.820561 5.633210 29 C 6.173688 5.529228 7.207712 13.914083 6.303712 30 C 5.914338 5.426695 6.690327 13.789428 6.206296 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687437 1.081956 33 H 3.232378 2.149390 6.170390 12.301044 3.147187 34 H 3.264261 5.060662 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933562 3.350827 7.717501 8.209985 37 H 6.924992 9.127001 4.073595 5.635910 8.128631 38 H 8.113098 10.343759 5.835925 3.493380 9.155659 39 H 6.647474 8.716747 4.891951 3.494457 7.518393 40 H 5.144551 7.245193 2.525589 5.647239 6.243950 41 H 4.187500 4.578687 4.923090 10.697835 4.595476 42 H 7.121472 6.255965 8.280706 14.914972 7.129206 43 H 6.711350 6.091835 7.452587 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526083 4.187406 2.767279 9.223266 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932918 3.470419 10.546634 7.753330 48 H 6.086301 6.954974 4.179108 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214757 4.789599 4.817590 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971871 8.927514 8.919752 9.263271 20 C 7.401561 5.369088 5.282514 4.933461 5.478187 21 C 8.388062 6.411998 6.528083 6.146234 6.768952 22 C 9.270440 7.492064 7.594615 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934191 24 C 8.395072 6.839675 6.597506 6.598950 6.872913 25 C 7.416413 5.641234 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602581 4.874223 5.926039 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671579 37 H 8.626667 6.565147 6.820542 6.312863 7.046646 38 H 10.105416 8.352804 8.556155 8.275196 8.863438 39 H 8.648210 7.296801 6.938592 7.074615 7.214789 40 H 6.871257 5.155273 4.626784 4.613645 4.791273 41 H 4.049902 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959114 7.076873 8.932386 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171970 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379333 5.139157 5.008480 9.884912 6.130425 45 H 2.556996 3.927571 3.540475 8.132488 4.485903 46 H 2.766967 4.795892 4.187358 8.573600 5.083722 47 H 2.690368 4.482030 4.395354 9.436032 5.582104 48 H 3.436368 5.706802 5.403095 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697513 9.604564 9.358080 8.135707 7.051840 28 C 10.080754 10.987749 10.716411 9.471828 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953403 8.405619 8.137959 7.374158 6.863340 33 H 9.106164 10.073651 10.139018 9.241062 8.182259 34 H 5.102334 5.998091 5.845656 4.729262 3.534884 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923435 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224278 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790830 6.554466 45 H 5.426276 6.526776 6.825525 6.107149 4.917429 46 H 6.440459 7.428091 7.307357 6.150513 4.919918 47 H 6.779508 7.936377 8.091963 7.127352 5.814952 48 H 7.831840 8.934887 8.934872 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194595 7.204502 33 H 3.176285 3.711896 4.125815 4.112263 3.624213 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312180 9.600519 10.033459 9.220988 37 H 8.340582 9.143443 10.514090 11.166328 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172669 9.454024 10.591815 10.577440 40 H 5.892800 6.116271 7.454031 8.466880 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402029 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044009 4.993939 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861270 8.764081 8.543529 5.214779 5.207965 37 H 9.150629 8.408827 9.278445 5.630695 6.818245 38 H 11.044619 9.160884 10.911498 7.021582 8.942627 39 H 9.440468 7.427894 9.520349 5.018675 8.083987 40 H 7.126363 6.498538 7.599658 2.751392 5.630533 41 H 3.369672 5.279338 4.275047 3.172778 4.523959 42 H 3.390752 7.975469 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427923 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061887 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803426 10.084950 7.322863 5.424635 42 H 11.096205 12.249367 13.921529 11.566299 9.484657 43 H 9.735222 11.177729 13.144239 11.542878 9.235237 44 H 6.030009 7.106955 9.060919 8.305973 6.113304 45 H 4.832906 5.529052 7.345045 6.678281 4.606712 46 H 5.806806 6.876033 8.452960 6.377238 4.041462 47 H 5.372142 6.964931 8.865009 7.546058 5.158717 48 H 6.702957 8.111825 9.923884 8.087078 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527845712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2612 448. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000001 0.000000807 0.000000342 2 9 0.000000310 0.000001137 0.000000708 3 9 -0.000000528 0.000000283 -0.000000152 4 8 -0.000000181 -0.000000064 -0.000000116 5 7 0.000000765 -0.000000088 0.000000290 6 7 0.000000881 -0.000000715 0.000000180 7 7 0.000001016 -0.000000584 0.000000366 8 7 -0.000000230 0.000000081 -0.000000083 9 7 -0.000000359 -0.000002127 -0.000001149 10 6 0.000001011 -0.000000822 0.000000156 11 6 0.000001008 -0.000000094 0.000000394 12 6 0.000000490 0.000000148 0.000000392 13 6 0.000000056 0.000000325 0.000000144 14 6 -0.000000213 0.000000691 0.000000228 15 6 -0.000000688 0.000000829 0.000000001 16 6 -0.000000112 0.000000518 0.000000123 17 6 -0.000000013 0.000000343 0.000000149 18 6 -0.000000141 -0.000000029 -0.000000040 19 6 -0.000000540 -0.000001639 -0.000001172 20 6 -0.000000180 -0.000000465 -0.000000281 21 6 0.000000005 -0.000000613 -0.000000260 22 6 0.000000076 -0.000001085 -0.000000564 23 6 -0.000000257 -0.000001340 -0.000000706 24 6 -0.000000489 -0.000001186 -0.000000666 25 6 -0.000000358 -0.000000787 -0.000000556 26 6 -0.000000047 0.000000535 0.000000220 27 6 -0.000000259 0.000000322 -0.000000006 28 6 -0.000000297 0.000000474 0.000000082 29 6 -0.000000174 0.000000891 0.000000315 30 6 0.000000058 0.000001104 0.000000511 31 6 0.000000132 0.000000911 0.000000509 32 1 0.000001103 -0.000001213 0.000000043 33 1 0.000000979 0.000000161 0.000000632 34 1 -0.000000190 -0.000000143 -0.000000171 35 1 -0.000000049 0.000000980 0.000000427 36 1 0.000000065 0.000000349 0.000000207 37 1 0.000000168 -0.000000379 -0.000000102 38 1 0.000000068 -0.000001130 -0.000000519 39 1 -0.000000675 -0.000001387 -0.000000992 40 1 -0.000000563 -0.000000634 -0.000000603 41 1 -0.000000380 0.000000010 -0.000000212 42 1 -0.000000211 0.000001014 0.000000354 43 1 0.000000175 0.000001408 0.000000748 44 1 0.000000691 0.000000488 0.000000576 45 1 0.000000575 0.000000067 0.000000366 46 1 -0.000000876 0.000000547 -0.000000221 47 1 -0.000000864 0.000001086 0.000000038 48 1 -0.000000759 0.000001016 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000036 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 3.23D-11 DEPred=-5.68D-12 R=-5.68D+00 Trust test=-5.68D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.75095113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-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 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07539 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 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0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.199347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992312 10.817540 2.789941 3 9 0 2.392335 9.343760 -0.040611 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110671 11.215307 5.090259 6 7 0 2.126699 10.941887 5.936916 7 7 0 2.679276 12.653633 4.564468 8 7 0 -0.489480 7.380056 6.492416 9 7 0 3.766420 4.199170 11.971752 10 6 0 3.039800 11.829206 5.581819 11 6 0 1.457592 12.233519 4.281794 12 6 0 -0.109582 10.439130 5.114534 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352612 8.344852 4.380027 15 6 0 -1.370216 7.119796 3.456185 16 6 0 -1.475513 7.895920 5.810562 17 6 0 -2.183669 7.277726 8.054575 18 6 0 -0.864118 7.030265 7.772277 19 6 0 2.981142 4.681217 11.261764 20 6 0 0.123521 6.433290 8.681887 21 6 0 -0.110644 6.362407 10.063649 22 6 0 0.819981 5.786444 10.912740 23 6 0 2.016238 5.273098 10.389649 24 6 0 2.265773 5.345101 9.011976 25 6 0 1.325311 5.920476 8.171766 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188945 9.284088 1.975300 28 6 0 1.303908 9.708465 0.660228 29 6 0 0.340400 10.492300 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436036 2.100111 32 1 0 3.997999 11.886377 6.081036 33 1 0 0.798191 12.634447 3.524744 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980014 4.144358 36 1 0 -2.733860 7.070151 8.961173 37 1 0 -1.020709 6.775735 10.485750 38 1 0 0.630781 5.739107 11.979699 39 1 0 3.190637 4.948008 8.607389 40 1 0 1.513739 5.969291 7.105191 41 1 0 1.961282 8.671036 2.422530 42 1 0 0.463681 10.805044 -0.986290 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941931 11.087651 4.836917 45 1 0 -0.251067 10.115324 6.147009 46 1 0 -0.490820 6.496986 3.635827 47 1 0 -2.265865 6.520276 3.637768 48 1 0 -1.371839 7.427832 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928092 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447372 3.883064 5.609918 2.853087 0.000000 6 N 5.940213 5.185091 6.193174 3.086291 1.350519 7 N 7.633299 5.323900 5.678411 4.517556 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385850 9 N 9.349134 12.699271 13.139703 9.010132 10.180085 10 C 7.220182 5.842962 6.181293 4.074881 2.083277 11 C 6.595756 4.016523 5.282768 3.829024 1.345632 12 C 4.088673 3.015227 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715514 3.808438 5.597356 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269135 17 C 1.714592 6.346911 9.525773 4.976481 5.928271 18 C 2.543190 6.359242 8.774849 4.071425 5.348607 19 C 8.188743 11.582810 12.240494 7.975552 9.180440 20 C 3.982807 7.642867 9.471026 4.747996 6.061513 21 C 4.699172 8.734742 10.828178 6.070642 7.055272 22 C 6.073735 9.959959 11.623368 6.957526 7.966074 23 C 6.764582 10.225696 11.202770 6.762266 8.013328 24 C 6.297175 9.316254 9.897203 5.605890 7.153562 25 C 4.981849 7.996994 8.961058 4.468059 6.130008 26 C 5.268142 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932235 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681703 32 H 8.008382 6.917914 6.820383 4.797005 3.125481 33 H 6.775790 3.409984 5.107022 4.323314 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257887 10.605625 6.040244 6.851767 37 H 4.423353 8.746752 11.359925 6.573330 7.305060 38 H 6.769947 10.822327 12.672192 7.978537 8.813822 39 H 7.122431 9.754848 9.733850 5.794112 7.481678 40 H 4.926474 7.376944 7.951193 3.621264 5.634102 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374774 2.555546 4.510125 5.769686 5.443066 44 H 4.150114 2.316543 6.160257 3.362021 2.072114 45 H 3.497711 3.846419 6.772704 2.720713 2.044753 46 H 4.208351 4.651579 5.471097 2.631255 5.190635 47 H 3.463420 4.388636 6.572774 3.946066 5.962721 48 H 4.611394 3.467151 4.882060 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447373 0.000000 9 N 9.196312 11.292816 7.632420 0.000000 10 C 1.321811 1.358183 5.751517 9.978811 0.000000 11 C 2.203509 1.322465 5.677504 11.358561 2.087323 12 C 2.435166 3.603378 3.376510 10.048977 3.474087 13 C 3.297620 4.423128 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477502 10.051142 5.733961 15 C 5.743764 6.946224 3.172086 10.364843 6.793019 16 C 4.719090 6.438234 1.305107 8.894048 5.992589 17 C 6.040681 8.045462 2.306748 7.760498 7.356298 18 C 5.254933 7.380241 1.378678 6.862402 6.562662 19 C 8.263175 10.416541 6.486573 1.163234 9.130113 20 C 5.645797 7.885283 2.462908 5.393072 6.872483 21 C 6.557992 8.809323 3.732671 4.832399 7.739379 22 C 7.283194 9.534979 4.877863 3.510335 8.358306 23 C 7.209313 9.425744 5.089824 2.592202 8.194233 24 C 6.387436 8.565393 4.252133 3.510752 7.376227 25 C 5.554399 7.757657 2.871246 4.833404 6.675358 26 C 4.022031 4.382245 4.426713 11.344538 4.658216 27 C 4.395689 4.503189 5.181388 11.507772 4.786468 28 C 5.481036 5.080230 6.530861 12.820564 5.633199 29 C 6.173673 5.529225 7.207713 13.914087 6.303699 30 C 5.914326 5.426688 6.690327 13.789431 6.206284 31 C 4.907491 4.872131 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372882 9.687483 1.081956 33 H 3.232378 2.149390 6.170397 12.301066 3.147187 34 H 3.264265 5.060678 1.905897 8.162669 4.412981 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910969 8.933551 3.350827 7.717497 8.209981 37 H 6.924946 9.126947 4.073588 5.635911 8.128581 38 H 8.113070 10.343726 5.835921 3.493379 9.155629 39 H 6.647553 8.716843 4.891955 3.494456 7.518491 40 H 5.144637 7.245287 2.525596 5.647240 6.244048 41 H 4.187486 4.578700 4.923092 10.697839 4.595471 42 H 7.121457 6.255962 8.280707 14.914976 7.129191 43 H 6.711339 6.091825 7.452587 14.704127 6.973311 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526087 4.187405 2.767281 9.223271 3.753217 46 H 5.648323 6.986858 2.989969 9.638033 6.684664 47 H 6.643142 7.932923 3.470415 10.546624 7.753332 48 H 6.086295 6.954979 4.179104 11.326742 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798815 2.543742 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534456 0.000000 16 C 5.454814 2.969535 2.522536 1.504352 2.481239 17 C 7.214745 4.789588 4.817586 3.915574 4.672455 18 C 6.681891 4.387857 4.269906 3.670712 4.346585 19 C 10.396079 8.971877 8.927517 8.919751 9.263263 20 C 7.401569 5.369087 5.282514 4.933461 5.478184 21 C 8.388038 6.411974 6.528069 6.146229 6.768954 22 C 9.270425 7.492047 7.594604 7.344518 7.885112 23 C 9.277146 7.683347 7.628590 7.543234 7.934184 24 C 8.395123 6.839700 6.597521 6.598952 6.872901 25 C 7.416462 5.641261 5.342363 5.236999 5.562458 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753828 3.588186 2.534659 3.622759 3.664217 28 C 4.417607 4.729976 3.809727 4.770057 4.655054 29 C 4.715411 5.090298 4.354601 5.125926 5.093131 30 C 4.371145 4.400294 3.851730 4.424434 4.633800 31 C 3.675128 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643812 33 H 1.081054 2.858479 3.602592 4.874226 5.926050 34 H 4.417117 2.666547 1.923658 2.469574 3.064858 35 H 4.905211 2.735922 2.168879 1.093349 2.154189 36 H 8.131742 5.747476 5.876874 4.951728 5.671585 37 H 8.626613 6.565102 6.820517 6.312855 7.046653 38 H 10.105382 8.352775 8.556138 8.275190 8.863441 39 H 8.648288 7.296842 6.938617 7.074620 7.214773 40 H 6.871337 5.155322 4.626816 4.613651 4.791253 41 H 4.049920 3.829036 2.726348 3.862652 3.817547 42 H 5.548072 6.138614 5.438495 6.176473 6.056387 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092733 4.227578 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229684 1.371912 0.000000 19 C 7.740265 6.610838 5.699172 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028467 2.502827 3.717664 1.403255 22 C 5.979248 4.406238 3.774358 2.452338 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800870 24 C 5.545535 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764146 2.486930 3.718282 1.402677 26 C 3.865284 6.247859 5.755889 10.289687 6.762625 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097204 31 C 4.534456 6.863058 6.616153 11.491184 7.769878 32 H 6.779103 7.959116 7.076885 8.932428 7.177197 33 H 5.731346 7.622684 7.225764 11.308431 8.093556 34 H 2.422300 4.171968 3.156872 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828980 2.741365 2.729879 4.583014 2.163435 38 H 6.866337 5.069031 4.648033 2.675585 3.408045 39 H 6.187519 5.883566 4.634031 2.675962 3.408639 40 H 3.784653 4.035363 2.687912 4.592331 2.152666 41 H 4.887855 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923135 10.616100 43 H 6.521969 8.787875 8.672030 13.626737 9.876210 44 H 3.379325 5.139140 5.008471 9.884915 6.130420 45 H 2.556994 3.927560 3.540469 8.132492 4.485900 46 H 2.766967 4.795897 4.187357 8.573590 5.083718 47 H 2.690369 4.482039 4.395356 9.436023 5.582102 48 H 3.436368 5.706807 5.403095 10.241336 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411530 1.386173 0.000000 26 C 8.036081 9.076926 9.030517 7.921768 6.711711 27 C 8.697502 9.604555 9.358083 8.135722 7.051856 28 C 10.080744 10.987740 10.716413 9.471843 8.412641 29 C 10.846380 11.853057 11.707766 10.517479 9.376834 30 C 10.332218 11.439076 11.456816 10.361083 9.131166 31 C 8.978939 10.109826 10.189426 9.146404 7.884626 32 H 7.953389 8.405614 8.137996 7.374233 6.863410 33 H 9.106137 10.073634 10.139034 9.241108 8.182303 34 H 5.102323 5.998082 5.845657 4.729277 3.534902 35 H 6.804441 8.074364 8.403125 7.546242 6.171279 36 H 2.932169 4.252799 5.275734 5.289112 4.292061 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246778 9.039198 8.661638 7.387513 6.404979 42 H 11.923424 12.918986 12.744600 11.533596 10.414961 43 H 11.065210 12.224267 12.324732 11.274528 10.011889 44 H 7.094906 8.253650 8.566949 7.790851 6.554487 45 H 5.426249 6.526756 6.825527 6.107172 4.917455 46 H 6.440461 7.428090 7.307348 6.150497 4.919902 47 H 6.779517 7.936382 8.091956 7.127333 5.814933 48 H 7.831841 8.934886 8.934865 7.822090 6.539879 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626020 5.614246 6.433241 7.194577 7.204486 33 H 3.176302 3.711923 4.125842 4.112282 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340558 9.143421 10.514068 11.166305 10.527647 38 H 10.055261 10.628567 12.014130 12.850195 12.390105 39 H 8.143803 8.172696 9.454050 10.591840 10.577463 40 H 5.892830 6.116302 7.454059 8.466906 8.313159 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324182 3.653340 4.731684 5.436130 5.219461 47 H 4.007231 4.726327 5.636805 5.956642 5.402030 48 H 2.666371 3.192233 3.926184 4.231807 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044019 4.993955 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861265 8.764082 8.543508 5.214777 5.207965 37 H 9.150605 8.408780 9.278389 5.630674 6.818236 38 H 11.044602 9.160857 10.911462 7.021568 8.942622 39 H 9.440491 7.428005 9.520421 5.018699 8.083994 40 H 7.126388 6.498642 7.599731 2.751431 5.630540 41 H 3.369672 5.279328 4.275077 3.172779 4.523959 42 H 3.390752 7.975449 4.879349 6.933501 6.066877 43 H 2.136528 7.992426 4.119447 6.556798 4.579390 44 H 2.813770 5.156423 2.672527 3.645167 2.555726 45 H 4.109714 4.603861 3.784599 2.558796 3.023242 46 H 4.246727 7.427925 6.272345 2.645036 3.063049 47 H 4.425813 8.602359 6.839905 3.872949 2.511967 48 H 3.061890 7.887105 5.750254 3.740993 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312121 0.000000 38 H 4.712111 2.456400 0.000000 39 H 6.303040 4.960268 4.307108 0.000000 40 H 4.764311 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803405 10.084935 7.322891 5.424669 42 H 11.096203 12.249345 13.921513 11.566323 9.484682 43 H 9.735217 11.177704 13.144222 11.542900 9.235260 44 H 6.029991 7.106907 9.060887 8.306009 6.113345 45 H 4.832894 5.529003 7.345013 6.678320 4.606761 46 H 5.806811 6.876040 8.452962 6.377216 4.041436 47 H 5.372153 6.964950 8.865021 7.546030 5.158683 48 H 6.702963 8.111828 9.923885 8.087063 5.702575 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410882 47 H 4.896053 6.869612 5.980936 4.904251 4.824943 48 H 3.557452 5.127822 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525096715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000018 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3162. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2818 2697. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 0.000000783 0.000000416 2 9 0.000000347 0.000001138 0.000000684 3 9 -0.000000505 0.000000264 -0.000000158 4 8 -0.000000157 -0.000000069 -0.000000111 5 7 0.000000824 -0.000000230 0.000000387 6 7 0.000000667 -0.000000537 0.000000122 7 7 0.000001225 -0.000000535 0.000000301 8 7 -0.000000110 0.000000056 -0.000000031 9 7 -0.000000390 -0.000002110 -0.000001181 10 6 0.000001028 -0.000000869 0.000000170 11 6 0.000000833 -0.000000219 0.000000476 12 6 0.000000610 0.000000261 0.000000339 13 6 -0.000000000 0.000000310 0.000000199 14 6 -0.000000193 0.000000647 0.000000175 15 6 -0.000000742 0.000000877 0.000000016 16 6 -0.000000278 0.000000501 0.000000177 17 6 0.000000000 0.000000350 0.000000117 18 6 -0.000000114 -0.000000017 -0.000000083 19 6 -0.000000293 -0.000001770 -0.000000943 20 6 -0.000000191 -0.000000444 -0.000000394 21 6 -0.000000025 -0.000000625 -0.000000286 22 6 -0.000000176 -0.000001001 -0.000000480 23 6 -0.000000251 -0.000001339 -0.000000772 24 6 -0.000000451 -0.000001145 -0.000000856 25 6 -0.000000444 -0.000000702 -0.000000581 26 6 -0.000000020 0.000000508 0.000000202 27 6 -0.000000256 0.000000292 0.000000026 28 6 -0.000000346 0.000000526 0.000000019 29 6 -0.000000137 0.000000864 0.000000326 30 6 0.000000037 0.000001095 0.000000592 31 6 0.000000062 0.000000945 0.000000442 32 1 0.000001124 -0.000001211 0.000000044 33 1 0.000000990 0.000000195 0.000000603 34 1 -0.000000177 -0.000000147 -0.000000179 35 1 -0.000000035 0.000000995 0.000000437 36 1 0.000000020 0.000000362 0.000000176 37 1 0.000000177 -0.000000444 -0.000000091 38 1 0.000000057 -0.000001169 -0.000000487 39 1 -0.000000624 -0.000001366 -0.000000989 40 1 -0.000000521 -0.000000622 -0.000000559 41 1 -0.000000389 -0.000000000 -0.000000189 42 1 -0.000000213 0.000001017 0.000000354 43 1 0.000000183 0.000001410 0.000000742 44 1 0.000000688 0.000000477 0.000000641 45 1 0.000000576 0.000000065 0.000000314 46 1 -0.000000850 0.000000547 -0.000000207 47 1 -0.000000851 0.000001081 0.000000030 48 1 -0.000000757 0.000001007 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000033 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 4.55D-13 DEPred=-1.20D-11 R=-3.79D-02 Trust test=-3.79D-02 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.50954494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 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 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.108992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392324 9.343748 -0.040616 4 8 0 1.083738 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090259 6 7 0 2.126699 10.941881 5.936928 7 7 0 2.679303 12.653605 4.564463 8 7 0 -0.489482 7.380062 6.492419 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039812 11.829187 5.581827 11 6 0 1.457617 12.233500 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183066 14 6 0 -1.352617 8.344858 4.380030 15 6 0 -1.370228 7.119803 3.456187 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681233 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362370 10.063644 22 6 0 0.819964 5.786411 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265795 5.345150 9.011982 25 6 0 1.325330 5.920520 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975298 28 6 0 1.303900 9.708458 0.660225 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886354 6.081051 33 1 0 0.798226 12.634425 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210777 8.980023 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020745 6.775662 10.485742 38 1 0 0.630750 5.739044 11.979690 39 1 0 3.190676 4.948092 8.607399 40 1 0 1.513773 5.969365 7.105201 41 1 0 1.961273 8.671028 2.422527 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087659 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490832 6.496991 3.635825 47 1 0 -2.265877 6.520285 3.637772 48 1 0 -1.371853 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609920 2.853083 0.000000 6 N 5.940216 5.185096 6.193192 3.086294 1.350518 7 N 7.633311 5.323910 5.678403 4.517542 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349135 12.699268 13.139699 9.010129 10.180068 10 C 7.220188 5.842970 6.181304 4.074875 2.083277 11 C 6.595772 4.016531 5.282754 3.829009 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180424 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055294 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764583 10.225696 11.202767 6.762264 8.013315 24 C 6.297177 9.316243 9.897188 5.605874 7.153521 25 C 4.981851 7.996982 8.961043 4.468041 6.129967 26 C 5.268146 2.374805 3.627136 2.359971 3.017736 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008384 6.917923 6.820401 4.797002 3.125481 33 H 6.775811 3.409992 5.106992 4.323294 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851777 37 H 4.423350 8.746777 11.359944 6.573353 7.305108 38 H 6.769946 10.822343 12.672206 7.978553 8.813852 39 H 7.122434 9.754828 9.733824 5.794085 7.481615 40 H 4.926479 7.376921 7.951165 3.621227 5.634032 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124656 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150132 2.316543 6.160256 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720714 2.044752 46 H 4.208345 4.651577 5.471091 2.631255 5.190633 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882059 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454158 6.447361 0.000000 9 N 9.196288 11.292782 7.632421 0.000000 10 C 1.321811 1.358183 5.751504 9.978776 0.000000 11 C 2.203509 1.322465 5.677495 11.358537 2.087324 12 C 2.435165 3.603378 3.376508 10.048971 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364850 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254927 7.380237 1.378678 6.862403 6.562653 19 C 8.263152 10.416510 6.486573 1.163234 9.130081 20 C 5.645785 7.885271 2.462908 5.393073 6.872467 21 C 6.558010 8.809344 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209292 9.425718 5.089825 2.592202 8.194205 24 C 6.387385 8.565332 4.252131 3.510752 7.376164 25 C 5.554348 7.757600 2.871243 4.833405 6.675298 26 C 4.022041 4.382243 4.426712 11.344535 4.658222 27 C 4.395703 4.503182 5.181387 11.507768 4.786475 28 C 5.481052 5.080226 6.530860 12.820561 5.633210 29 C 6.173688 5.529227 7.207712 13.914083 6.303712 30 C 5.914338 5.426694 6.690327 13.789428 6.206296 31 C 4.907500 4.872136 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372868 9.687440 1.081956 33 H 3.232378 2.149389 6.170391 12.301045 3.147187 34 H 3.264262 5.060662 1.905896 8.162667 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933561 3.350827 7.717501 8.209984 37 H 6.924990 9.127000 4.073595 5.635910 8.128629 38 H 8.113098 10.343758 5.835924 3.493380 9.155658 39 H 6.647478 8.716752 4.891951 3.494457 7.518398 40 H 5.144556 7.245197 2.525590 5.647239 6.243955 41 H 4.187500 4.578687 4.923090 10.697835 4.595475 42 H 7.121472 6.255965 8.280706 14.914973 7.129205 43 H 6.711350 6.091835 7.452587 14.704124 6.973324 44 H 3.263085 3.954706 4.085544 10.978412 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638043 6.684660 47 H 6.643143 7.932918 3.470419 10.546633 7.753330 48 H 6.086301 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672451 18 C 6.681891 4.387862 4.269907 3.670713 4.346585 19 C 10.396057 8.971872 8.927514 8.919752 9.263270 20 C 7.401562 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270440 7.492064 7.594614 7.344522 7.885112 23 C 9.277128 7.683344 7.628588 7.543235 7.934190 24 C 8.395074 6.839676 6.597507 6.598949 6.872912 25 C 7.416415 5.641236 5.342347 5.236996 5.562469 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753816 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602582 4.874223 5.926039 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131756 5.747487 5.876878 4.951727 5.671580 37 H 8.626666 6.565145 6.820541 6.312863 7.046646 38 H 10.105415 8.352803 8.556155 8.275195 8.863438 39 H 8.648213 7.296803 6.938593 7.074615 7.214788 40 H 6.871260 5.155275 4.626786 4.613645 4.791271 41 H 4.049903 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959113 7.076874 8.932389 7.177178 33 H 5.731348 7.622700 7.225768 11.308413 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741358 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883570 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787879 8.672032 13.626735 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706803 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711697 27 C 8.697512 9.604563 9.358080 8.135707 7.051841 28 C 10.080754 10.987748 10.716411 9.471829 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376821 30 C 10.332229 11.439086 11.456815 10.361070 9.131153 31 C 8.978952 10.109836 10.189425 9.146392 7.884613 32 H 7.953403 8.405619 8.137961 7.374161 6.863344 33 H 9.106164 10.073651 10.139020 9.241064 8.182262 34 H 5.102334 5.998090 5.845656 4.729263 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246787 9.039206 8.661635 7.387497 6.404962 42 H 11.923434 12.918995 12.744598 11.533582 10.414948 43 H 11.065223 12.224277 12.324731 11.274516 10.011877 44 H 7.094931 8.253670 8.566948 7.790831 6.554467 45 H 5.426275 6.526775 6.825526 6.107150 4.917431 46 H 6.440459 7.428090 7.307356 6.150511 4.919917 47 H 6.779507 7.936377 8.091962 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626029 5.614258 6.433257 7.194594 7.204501 33 H 3.176286 3.711897 4.125816 4.112263 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340581 9.143442 10.514089 11.166327 10.527670 38 H 10.055277 10.628582 12.014145 12.850211 12.390121 39 H 8.143779 8.172670 9.454025 10.591816 10.577441 40 H 5.892802 6.116272 7.454032 8.466881 8.313135 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490851 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731679 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926183 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044010 4.993939 0.000000 35 H 2.835623 7.123659 4.774170 3.473888 0.000000 36 H 7.861269 8.764081 8.543528 5.214779 5.207965 37 H 9.150629 8.408826 9.278443 5.630694 6.818245 38 H 11.044618 9.160884 10.911497 7.021581 8.942626 39 H 9.440469 7.427900 9.520352 5.018676 8.083987 40 H 7.126364 6.498543 7.599661 2.751394 5.630533 41 H 3.369672 5.279337 4.275048 3.172778 4.523959 42 H 3.390752 7.975468 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764322 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084949 7.322864 5.424637 42 H 11.096204 12.249366 13.921528 11.566300 9.484658 43 H 9.735222 11.177728 13.144238 11.542878 9.235238 44 H 6.030008 7.106953 9.060918 8.305975 6.113306 45 H 4.832905 5.529050 7.345044 6.678283 4.606714 46 H 5.806806 6.876033 8.452959 6.377236 4.041461 47 H 5.372143 6.964931 8.865009 7.546056 5.158715 48 H 6.702957 8.111825 9.923883 8.087076 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527997442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2205. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2797 368. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000048 0.000000794 0.000000333 2 9 0.000000295 0.000001142 0.000000716 3 9 -0.000000544 0.000000290 -0.000000143 4 8 -0.000000166 -0.000000065 -0.000000133 5 7 0.000000579 -0.000000064 0.000000182 6 7 0.000001065 -0.000000780 0.000000328 7 7 0.000000894 -0.000000695 0.000000419 8 7 -0.000000217 0.000000079 -0.000000112 9 7 -0.000000437 -0.000002078 -0.000001219 10 6 0.000001011 -0.000000713 0.000000057 11 6 0.000001262 0.000000057 0.000000379 12 6 0.000000398 0.000000047 0.000000391 13 6 0.000000062 0.000000320 0.000000141 14 6 -0.000000213 0.000000704 0.000000254 15 6 -0.000000675 0.000000819 0.000000006 16 6 -0.000000165 0.000000542 0.000000064 17 6 -0.000000016 0.000000339 0.000000148 18 6 -0.000000172 -0.000000046 0.000000055 19 6 -0.000000197 -0.000001853 -0.000000865 20 6 -0.000000179 -0.000000468 -0.000000254 21 6 0.000000001 -0.000000600 -0.000000331 22 6 -0.000000096 -0.000001005 -0.000000512 23 6 -0.000000408 -0.000001249 -0.000000822 24 6 -0.000000465 -0.000001175 -0.000000870 25 6 -0.000000412 -0.000000766 -0.000000546 26 6 -0.000000048 0.000000541 0.000000237 27 6 -0.000000238 0.000000322 -0.000000033 28 6 -0.000000289 0.000000466 0.000000082 29 6 -0.000000175 0.000000890 0.000000323 30 6 0.000000072 0.000001104 0.000000483 31 6 0.000000122 0.000000923 0.000000508 32 1 0.000001060 -0.000001226 0.000000032 33 1 0.000000962 0.000000135 0.000000644 34 1 -0.000000189 -0.000000152 -0.000000153 35 1 -0.000000049 0.000000977 0.000000428 36 1 0.000000081 0.000000352 0.000000200 37 1 0.000000186 -0.000000381 -0.000000099 38 1 0.000000095 -0.000001143 -0.000000483 39 1 -0.000000638 -0.000001409 -0.000000974 40 1 -0.000000558 -0.000000639 -0.000000603 41 1 -0.000000376 0.000000008 -0.000000211 42 1 -0.000000212 0.000001012 0.000000359 43 1 0.000000174 0.000001407 0.000000752 44 1 0.000000689 0.000000511 0.000000560 45 1 0.000000580 0.000000064 0.000000398 46 1 -0.000000881 0.000000548 -0.000000223 47 1 -0.000000865 0.000001090 0.000000041 48 1 -0.000000759 0.000001022 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000047 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= 1.59D-11 DEPred=-1.11D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.18615607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12909 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.739136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979821 6.699717 2 9 0 -1.992312 10.817538 2.789941 3 9 0 2.392338 9.343763 -0.040609 4 8 0 1.083744 8.428031 4.481596 5 7 0 1.110669 11.215309 5.090258 6 7 0 2.126699 10.941890 5.936913 7 7 0 2.679268 12.653641 4.564467 8 7 0 -0.489480 7.380054 6.492416 9 7 0 3.766417 4.199163 11.971751 10 6 0 3.039797 11.829213 5.581816 11 6 0 1.457585 12.233524 4.281794 12 6 0 -0.109583 10.439129 5.114535 13 6 0 -0.053055 9.196328 4.183066 14 6 0 -1.352610 8.344851 4.380027 15 6 0 -1.370213 7.119794 3.456185 16 6 0 -1.475513 7.895919 5.810561 17 6 0 -2.183667 7.277729 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981140 4.681211 11.261764 20 6 0 0.123521 6.433289 8.681887 21 6 0 -0.110640 6.362416 10.063651 22 6 0 0.819985 5.786452 10.912741 23 6 0 2.016237 5.273095 10.389648 24 6 0 2.265767 5.345087 9.011974 25 6 0 1.325305 5.920464 8.171765 26 6 0 0.072419 9.645730 2.731197 27 6 0 1.188947 9.284089 1.975301 28 6 0 1.303911 9.708466 0.660229 29 6 0 0.340402 10.492301 0.044443 30 6 0 -0.778135 10.860160 0.785752 31 6 0 -0.890999 10.436035 2.100111 32 1 0 3.997996 11.886386 6.081031 33 1 0 0.798181 12.634451 3.524747 34 1 0 0.897264 7.979433 5.330464 35 1 0 -2.210773 8.980011 4.144357 36 1 0 -2.733858 7.070156 8.961175 37 1 0 -1.020699 6.775753 10.485752 38 1 0 0.630789 5.739122 11.979701 39 1 0 3.190627 4.947986 8.607386 40 1 0 1.513730 5.969272 7.105189 41 1 0 1.961284 8.671038 2.422531 42 1 0 0.463683 10.805045 -0.986289 43 1 0 -1.564406 11.471542 0.356838 44 1 0 -0.941934 11.087648 4.836919 45 1 0 -0.251066 10.115323 6.147009 46 1 0 -0.490816 6.496985 3.635829 47 1 0 -2.265861 6.520273 3.637767 48 1 0 -1.371834 7.427830 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928090 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638670 4.246594 4.795970 0.000000 5 N 5.447369 3.883062 5.609916 2.853089 0.000000 6 N 5.940213 5.185089 6.193170 3.086291 1.350519 7 N 7.633295 5.323897 5.678411 4.517560 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385853 9 N 9.349134 12.699272 13.139704 9.010133 10.180091 10 C 7.220181 5.842959 6.181289 4.074883 2.083277 11 C 6.595752 4.016519 5.282769 3.829028 1.345632 12 C 4.088669 3.015228 5.833948 2.422634 1.446396 13 C 4.036794 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715516 3.808438 5.597356 2.963925 5.059468 16 C 1.737146 4.234039 7.161893 2.932419 4.269136 17 C 1.714592 6.346909 9.525773 4.976480 5.928269 18 C 2.543190 6.359241 8.774849 4.071425 5.348608 19 C 8.188743 11.582811 12.240495 7.975553 9.180446 20 C 3.982807 7.642867 9.471026 4.747996 6.061516 21 C 4.699173 8.734739 10.828176 6.070638 7.055268 22 C 6.073736 9.959956 11.623366 6.957524 7.966072 23 C 6.764582 10.225697 11.202770 6.762266 8.013333 24 C 6.297175 9.316257 9.897206 5.605893 7.153573 25 C 4.981848 7.996996 8.961062 4.468063 6.130020 26 C 5.268141 2.374805 3.627136 2.359971 3.017733 27 C 6.424996 3.624294 2.348533 2.650550 3.665882 28 C 7.595487 4.078087 1.344938 4.036190 4.683276 29 C 7.844371 3.617332 2.353043 4.949958 5.155220 30 C 6.932234 2.343675 3.610296 4.800116 4.714073 31 C 5.611852 1.354363 4.068912 3.688246 3.681701 32 H 8.008382 6.917911 6.820377 4.797007 3.125481 33 H 6.775784 3.409980 5.107028 4.323318 2.135986 34 H 4.098260 4.781082 5.739779 0.978055 3.251790 35 H 2.846023 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257885 10.605626 6.040243 6.851765 37 H 4.423353 8.746746 11.359920 6.573324 7.305049 38 H 6.769948 10.822323 12.672188 7.978533 8.813815 39 H 7.122430 9.754853 9.733855 5.794119 7.481695 40 H 4.926473 7.376949 7.951199 3.621273 5.634120 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124649 43 H 7.374773 2.555546 4.510125 5.769686 5.443064 44 H 4.150108 2.316543 6.160258 3.362021 2.072114 45 H 3.497708 3.846421 6.772704 2.720712 2.044753 46 H 4.208353 4.651580 5.471098 2.631254 5.190636 47 H 3.463423 4.388636 6.572775 3.946066 5.962721 48 H 4.611396 3.467152 4.882060 3.366138 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454173 6.447377 0.000000 9 N 9.196321 11.292828 7.632420 0.000000 10 C 1.321811 1.358183 5.751522 9.978824 0.000000 11 C 2.203509 1.322465 5.677507 11.358570 2.087323 12 C 2.435166 3.603378 3.376510 10.048979 3.474087 13 C 3.297620 4.423129 2.970255 10.011176 4.295849 14 C 4.612386 5.903875 2.477502 10.051142 5.733962 15 C 5.743764 6.946225 3.172085 10.364841 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992591 17 C 6.040682 8.045461 2.306748 7.760498 7.356299 18 C 5.254937 7.380244 1.378678 6.862403 6.562665 19 C 8.263183 10.416552 6.486573 1.163234 9.130125 20 C 5.645802 7.885288 2.462908 5.393072 6.872489 21 C 6.557990 8.809320 3.732670 4.832399 7.739377 22 C 7.283194 9.534978 4.877862 3.510335 8.358307 23 C 7.209320 9.425753 5.089824 2.592202 8.194243 24 C 6.387452 8.565411 4.252134 3.510752 7.376245 25 C 5.554414 7.757673 2.871247 4.833405 6.675375 26 C 4.022029 4.382245 4.426713 11.344539 4.658214 27 C 4.395685 4.503189 5.181389 11.507773 4.786465 28 C 5.481032 5.080229 6.530862 12.820565 5.633195 29 C 6.173669 5.529222 7.207713 13.914088 6.303694 30 C 5.914322 5.426684 6.690327 13.789432 6.206279 31 C 4.907488 4.872128 5.365872 12.571372 5.432713 32 H 2.101094 2.151207 6.372888 9.687498 1.081956 33 H 3.232378 2.149389 6.170399 12.301073 3.147187 34 H 3.264268 5.060683 1.905898 8.162670 4.412985 35 H 5.086835 6.130624 3.322062 10.947667 6.144325 36 H 6.910970 8.933548 3.350827 7.717497 8.209981 37 H 6.924937 9.126935 4.073587 5.635912 8.128572 38 H 8.113065 10.343720 5.835920 3.493380 9.155625 39 H 6.647575 8.716869 4.891956 3.494457 7.518518 40 H 5.144660 7.245311 2.525597 5.647240 6.244073 41 H 4.187483 4.578702 4.923093 10.697839 4.595469 42 H 7.121452 6.255958 8.280707 14.914977 7.129185 43 H 6.711335 6.091819 7.452587 14.704128 6.973307 44 H 3.263088 3.954702 4.085541 10.978417 4.118127 45 H 2.526088 4.187405 2.767281 9.223272 3.753218 46 H 5.648323 6.986860 2.989967 9.638030 6.684666 47 H 6.643143 7.932924 3.470414 10.546622 7.753333 48 H 6.086294 6.954979 4.179103 11.326740 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393573 1.554151 0.000000 14 C 4.798815 2.543741 1.566094 0.000000 15 C 5.901551 3.918838 2.564226 1.534456 0.000000 16 C 5.454815 2.969534 2.522536 1.504352 2.481239 17 C 7.214742 4.789585 4.817585 3.915574 4.672457 18 C 6.681892 4.387855 4.269905 3.670712 4.346585 19 C 10.396087 8.971879 8.927518 8.919751 9.263261 20 C 7.401572 5.369087 5.282513 4.933460 5.478183 21 C 8.388033 6.411968 6.528066 6.146228 6.768954 22 C 9.270422 7.492042 7.594602 7.344517 7.885112 23 C 9.277152 7.683349 7.628590 7.543233 7.934182 24 C 8.395136 6.839706 6.597525 6.598952 6.872897 25 C 7.416475 5.641267 5.342366 5.236999 5.562455 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753830 3.588186 2.534659 3.622759 3.664217 28 C 4.417608 4.729975 3.809727 4.770057 4.655054 29 C 4.715410 5.090298 4.354601 5.125926 5.093131 30 C 4.371142 4.400294 3.851730 4.424434 4.633801 31 C 3.675126 3.114060 2.564708 3.127963 3.614698 32 H 3.132323 4.461040 5.220124 6.638138 7.643813 33 H 1.081054 2.858479 3.602594 4.874226 5.926051 34 H 4.417121 2.666547 1.923658 2.469574 3.064857 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131738 5.747473 5.876873 4.951728 5.671587 37 H 8.626601 6.565092 6.820511 6.312853 7.046654 38 H 10.105376 8.352768 8.556134 8.275189 8.863441 39 H 8.648308 7.296852 6.938622 7.074621 7.214768 40 H 6.871358 5.155334 4.626824 4.613652 4.791247 41 H 4.049923 3.829036 2.726348 3.862652 3.817548 42 H 5.548071 6.138614 5.438495 6.176473 6.056387 43 H 5.011818 5.081148 4.701149 5.099716 5.346155 44 H 2.716410 1.091080 2.189686 2.810755 4.222998 45 H 3.299286 1.091271 2.177346 2.733167 4.179260 46 H 6.092735 4.227577 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028468 2.502826 3.717664 1.403255 22 C 5.979247 4.406238 3.774358 2.452339 2.424906 23 C 6.327682 5.206756 4.270213 1.428968 2.800870 24 C 5.545535 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764145 2.486930 3.718283 1.402677 26 C 3.865284 6.247858 5.755889 10.289688 6.762625 27 C 4.871917 7.235854 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992587 8.553127 12.906220 9.546101 30 C 5.875523 8.224667 7.967875 12.730215 9.097204 31 C 4.534455 6.863057 6.616152 11.491185 7.769878 32 H 6.779106 7.959118 7.076890 8.932442 7.177205 33 H 5.731345 7.622680 7.225764 11.308438 8.093557 34 H 2.422300 4.171968 3.156872 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828979 2.741366 2.729879 4.583014 2.163435 38 H 6.866336 5.069032 4.648033 2.675586 3.408045 39 H 6.187519 5.883565 4.634031 2.675963 3.408639 40 H 3.784653 4.035361 2.687912 4.592332 2.152666 41 H 4.887855 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059208 9.629357 13.923136 10.616100 43 H 6.521969 8.787874 8.672029 13.626737 9.876210 44 H 3.379322 5.139135 5.008468 9.884916 6.130418 45 H 2.556994 3.927557 3.540468 8.132493 4.485899 46 H 2.766967 4.795898 4.187356 8.573587 5.083716 47 H 2.690369 4.482042 4.395356 9.436021 5.582101 48 H 3.436368 5.706808 5.403095 10.241334 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790751 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036077 9.076924 9.030517 7.921771 6.711715 27 C 8.697499 9.604552 9.358083 8.135726 7.051860 28 C 10.080741 10.987738 10.716414 9.471847 8.412644 29 C 10.846377 11.853055 11.707766 10.517482 9.376837 30 C 10.332215 11.439074 11.456817 10.361086 9.131169 31 C 8.978936 10.109824 10.189426 9.146407 7.884629 32 H 7.953388 8.405616 8.138008 7.374255 6.863430 33 H 9.106132 10.073630 10.139038 9.241120 8.182314 34 H 5.102320 5.998080 5.845658 4.729280 3.534907 35 H 6.804440 8.074363 8.403125 7.546242 6.171280 36 H 2.932171 4.252800 5.275734 5.289111 4.292059 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246775 9.039196 8.661639 7.387517 6.404983 42 H 11.923421 12.918984 12.744601 11.533599 10.414964 43 H 11.065207 12.224265 12.324732 11.274530 10.011892 44 H 7.094899 8.253645 8.566949 7.790856 6.554492 45 H 5.426242 6.526751 6.825527 6.107177 4.917461 46 H 6.440461 7.428089 7.307346 6.150492 4.919897 47 H 6.779519 7.936383 8.091954 7.127328 5.814928 48 H 7.831841 8.934885 8.934863 7.822086 6.539876 26 27 28 29 30 26 C 0.000000 27 C 1.395993 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626018 5.614242 6.433235 7.194571 7.204481 33 H 3.176304 3.711928 4.125847 4.112285 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002278 5.060119 4.107023 36 H 7.302151 8.312179 9.600519 10.033457 9.220983 37 H 8.340552 9.143416 10.514063 11.166300 10.527641 38 H 10.055257 10.628563 12.014126 12.850191 12.390101 39 H 8.143808 8.172702 9.454055 10.591845 10.577468 40 H 5.892836 6.116309 7.454066 8.466912 8.313165 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938694 4.996663 4.060854 45 H 3.463082 4.490850 5.717363 6.142740 5.438352 46 H 3.324183 3.653341 4.731686 5.436131 5.219463 47 H 4.007232 4.726327 5.636806 5.956642 5.402031 48 H 2.666371 3.192234 3.926185 4.231808 3.842450 31 32 33 34 35 31 C 0.000000 32 H 6.469429 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044024 4.993959 0.000000 35 H 2.835621 7.123660 4.774165 3.473888 0.000000 36 H 7.861264 8.764084 8.543502 5.214777 5.207965 37 H 9.150599 8.408772 9.278376 5.630668 6.818235 38 H 11.044598 9.160854 10.911454 7.021564 8.942621 39 H 9.440497 7.428035 9.520439 5.018705 8.083995 40 H 7.126394 6.498670 7.599749 2.751440 5.630541 41 H 3.369672 5.279325 4.275083 3.172779 4.523959 42 H 3.390752 7.975442 4.879351 6.933501 6.066876 43 H 2.136528 7.992421 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672526 3.645167 2.555725 45 H 4.109715 4.603862 3.784599 2.558796 3.023243 46 H 4.246727 7.427926 6.272348 2.645034 3.063049 47 H 4.425813 8.602361 6.839905 3.872948 2.511967 48 H 3.061891 7.887104 5.750256 3.740992 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312125 0.000000 38 H 4.712113 2.456401 0.000000 39 H 6.303038 4.960268 4.307108 0.000000 40 H 4.764308 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803400 10.084931 7.322897 5.424677 42 H 11.096202 12.249339 13.921509 11.566329 9.484688 43 H 9.735216 11.177699 13.144218 11.542905 9.235265 44 H 6.029986 7.106895 9.060879 8.306018 6.113355 45 H 4.832890 5.528992 7.345005 6.678329 4.606772 46 H 5.806813 6.876041 8.452962 6.377209 4.041428 47 H 5.372156 6.964955 8.865024 7.546022 5.158674 48 H 6.702964 8.111829 9.923885 8.087058 5.702570 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539380 0.000000 45 H 4.566420 7.202120 6.090179 1.771737 0.000000 46 H 3.494480 6.390182 6.053973 4.766583 4.410882 47 H 4.896054 6.869613 5.980936 4.904249 4.824943 48 H 3.557452 5.127823 4.538187 4.413580 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524168914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000022 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3000 887. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3527 3449. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000013 0.000000787 0.000000435 2 9 0.000000358 0.000001135 0.000000679 3 9 -0.000000496 0.000000259 -0.000000163 4 8 -0.000000160 -0.000000070 -0.000000099 5 7 0.000000872 -0.000000281 0.000000451 6 7 0.000000578 -0.000000475 0.000000030 7 7 0.000001334 -0.000000482 0.000000296 8 7 -0.000000102 0.000000056 -0.000000020 9 7 -0.000000379 -0.000002116 -0.000001172 10 6 0.000001021 -0.000000919 0.000000211 11 6 0.000000710 -0.000000311 0.000000503 12 6 0.000000673 0.000000320 0.000000339 13 6 -0.000000005 0.000000326 0.000000212 14 6 -0.000000192 0.000000642 0.000000161 15 6 -0.000000751 0.000000881 0.000000012 16 6 -0.000000244 0.000000474 0.000000236 17 6 -0.000000003 0.000000351 0.000000116 18 6 -0.000000102 0.000000003 -0.000000165 19 6 -0.000000391 -0.000001707 -0.000001031 20 6 -0.000000178 -0.000000448 -0.000000398 21 6 -0.000000018 -0.000000634 -0.000000287 22 6 -0.000000114 -0.000001035 -0.000000482 23 6 -0.000000230 -0.000001350 -0.000000763 24 6 -0.000000449 -0.000001151 -0.000000783 25 6 -0.000000447 -0.000000696 -0.000000573 26 6 -0.000000029 0.000000507 0.000000188 27 6 -0.000000267 0.000000291 0.000000040 28 6 -0.000000351 0.000000533 0.000000011 29 6 -0.000000139 0.000000863 0.000000326 30 6 0.000000033 0.000001092 0.000000609 31 6 0.000000068 0.000000936 0.000000439 32 1 0.000001144 -0.000001207 0.000000050 33 1 0.000000976 0.000000219 0.000000574 34 1 -0.000000182 -0.000000143 -0.000000187 35 1 -0.000000033 0.000000997 0.000000436 36 1 0.000000008 0.000000364 0.000000176 37 1 0.000000171 -0.000000450 -0.000000087 38 1 0.000000055 -0.000001173 -0.000000496 39 1 -0.000000630 -0.000001356 -0.000000985 40 1 -0.000000516 -0.000000620 -0.000000550 41 1 -0.000000391 -0.000000001 -0.000000187 42 1 -0.000000212 0.000001017 0.000000351 43 1 0.000000184 0.000001410 0.000000740 44 1 0.000000692 0.000000467 0.000000652 45 1 0.000000578 0.000000069 0.000000284 46 1 -0.000000847 0.000000546 -0.000000205 47 1 -0.000000851 0.000001077 0.000000028 48 1 -0.000000758 0.000001003 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000046 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 1.46D-11 DEPred=-1.74D-11 R=-8.37D-01 Trust test=-8.37D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.44218062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 -0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07539 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00077 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.930335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343747 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110681 11.215301 5.090259 6 7 0 2.126698 10.941880 5.936930 7 7 0 2.679306 12.653602 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766431 4.199192 11.971754 10 6 0 3.039812 11.829185 5.581828 11 6 0 1.457619 12.233498 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119804 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681235 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110665 6.362368 10.063644 22 6 0 0.819963 5.786409 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265797 5.345154 9.011982 25 6 0 1.325332 5.920523 8.171773 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492296 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081052 33 1 0 0.798229 12.634423 3.524724 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020748 6.775657 10.485742 38 1 0 0.630748 5.739040 11.979690 39 1 0 3.190678 4.948097 8.607399 40 1 0 1.513776 5.969370 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496992 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609921 2.853082 0.000000 6 N 5.940215 5.185097 6.193193 3.086295 1.350519 7 N 7.633311 5.323911 5.678402 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180067 10 C 7.220187 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829007 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059466 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471023 4.747995 6.061508 21 C 4.699171 8.734756 10.828188 6.070654 7.055296 22 C 6.073735 9.959970 11.623376 6.957536 7.966090 23 C 6.764584 10.225696 11.202766 6.762264 8.013314 24 C 6.297178 9.316242 9.897187 5.605873 7.153518 25 C 4.981851 7.996981 8.961042 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820403 4.797002 3.125481 33 H 6.775812 3.409993 5.106989 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746779 11.359945 6.573354 7.305111 38 H 6.769945 10.822345 12.672207 7.978554 8.813854 39 H 7.122434 9.754827 9.733822 5.794084 7.481611 40 H 4.926479 7.376920 7.951163 3.621224 5.634028 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160256 3.362021 2.072115 45 H 3.497722 3.846417 6.772706 2.720714 2.044752 46 H 4.208344 4.651577 5.471091 2.631255 5.190632 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292779 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203509 1.322465 5.677494 11.358535 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743767 6.946217 3.172090 10.364851 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040679 8.045469 2.306748 7.760500 7.356298 18 C 5.254926 7.380236 1.378678 6.862403 6.562652 19 C 8.263150 10.416507 6.486573 1.163234 9.130078 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510336 8.358315 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387382 8.565328 4.252131 3.510752 7.376159 25 C 5.554344 7.757595 2.871243 4.833405 6.675293 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395705 4.503181 5.181387 11.507768 4.786476 28 C 5.481054 5.080226 6.530860 12.820560 5.633211 29 C 6.173689 5.529227 7.207712 13.914083 6.303713 30 C 5.914339 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372866 9.687436 1.081956 33 H 3.232378 2.149389 6.170390 12.301043 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924993 9.127003 4.073595 5.635910 8.128632 38 H 8.113099 10.343760 5.835925 3.493380 9.155659 39 H 6.647473 8.716745 4.891951 3.494457 7.518391 40 H 5.144550 7.245190 2.525589 5.647239 6.243949 41 H 4.187501 4.578686 4.923089 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711351 6.091836 7.452588 14.704124 6.973326 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986845 2.989974 9.638044 6.684660 47 H 6.643143 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789599 4.817589 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346585 19 C 10.396056 8.971872 8.927514 8.919752 9.263270 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388062 6.411998 6.528083 6.146234 6.768951 22 C 9.270440 7.492065 7.594615 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395071 6.839675 6.597506 6.598949 6.872912 25 C 7.416412 5.641234 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715406 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923657 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671579 37 H 8.626669 6.565148 6.820543 6.312864 7.046646 38 H 10.105417 8.352805 8.556156 8.275196 8.863437 39 H 8.648208 7.296800 6.938591 7.074615 7.214789 40 H 6.871255 5.155272 4.626784 4.613645 4.791272 41 H 4.049901 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788825 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518399 7.364812 28 C 6.126699 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076872 8.932385 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379332 5.139156 5.008480 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706802 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076937 9.030515 7.921753 6.711695 27 C 8.697513 9.604564 9.358080 8.135706 7.051839 28 C 10.080755 10.987749 10.716410 9.471828 8.412625 29 C 10.846392 11.853066 11.707764 10.517464 9.376819 30 C 10.332230 11.439087 11.456815 10.361069 9.131152 31 C 8.978953 10.109837 10.189424 9.146391 7.884612 32 H 7.953403 8.405618 8.137958 7.374156 6.863339 33 H 9.106165 10.073652 10.139018 9.241061 8.182258 34 H 5.102335 5.998091 5.845656 4.729262 3.534884 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387496 6.404961 42 H 11.923435 12.918995 12.744598 11.533581 10.414947 43 H 11.065223 12.224278 12.324731 11.274515 10.011876 44 H 7.094933 8.253671 8.566948 7.790830 6.554466 45 H 5.426277 6.526776 6.825525 6.107148 4.917429 46 H 6.440459 7.428090 7.307357 6.150512 4.919918 47 H 6.779507 7.936376 8.091962 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433259 7.194596 7.204503 33 H 3.176284 3.711894 4.125813 4.112261 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340582 9.143444 10.514090 11.166328 10.527671 38 H 10.055278 10.628583 12.014146 12.850212 12.390122 39 H 8.143777 8.172669 9.454023 10.591814 10.577439 40 H 5.892800 6.116270 7.454030 8.466879 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150630 8.408828 9.278447 5.630695 6.818246 38 H 11.044619 9.160885 10.911499 7.021582 8.942627 39 H 9.440468 7.427892 9.520347 5.018675 8.083987 40 H 7.126362 6.498536 7.599656 2.751391 5.630533 41 H 3.369672 5.279338 4.275045 3.172778 4.523959 42 H 3.390752 7.975470 4.879328 6.933501 6.066878 43 H 2.136528 7.992443 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272327 2.645040 3.063049 47 H 4.425813 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750241 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803426 10.084950 7.322862 5.424634 42 H 11.096204 12.249367 13.921529 11.566298 9.484656 43 H 9.735222 11.177729 13.144240 11.542877 9.235236 44 H 6.030008 7.106956 9.060920 8.305972 6.113303 45 H 4.832906 5.529053 7.345046 6.678281 4.606711 46 H 5.806806 6.876032 8.452959 6.377237 4.041462 47 H 5.372143 6.964930 8.865008 7.546057 5.158717 48 H 6.702957 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771736 0.000000 46 H 3.494473 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528298288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000023 -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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3150 1521. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000041 0.000000819 0.000000298 2 9 0.000000293 0.000001144 0.000000713 3 9 -0.000000540 0.000000289 -0.000000151 4 8 -0.000000201 -0.000000055 -0.000000132 5 7 0.000000767 -0.000000007 0.000000232 6 7 0.000000935 -0.000000726 0.000000171 7 7 0.000000920 -0.000000517 0.000000266 8 7 -0.000000328 0.000000087 -0.000000040 9 7 -0.000000404 -0.000002098 -0.000001189 10 6 0.000000995 -0.000000916 0.000000260 11 6 0.000001079 -0.000000109 0.000000425 12 6 0.000000445 0.000000094 0.000000416 13 6 0.000000083 0.000000359 0.000000117 14 6 -0.000000221 0.000000721 0.000000228 15 6 -0.000000656 0.000000802 0.000000001 16 6 -0.000000019 0.000000499 0.000000095 17 6 0.000000031 0.000000312 0.000000190 18 6 -0.000000107 -0.000000024 -0.000000069 19 6 -0.000000329 -0.000001776 -0.000000983 20 6 -0.000000202 -0.000000468 -0.000000242 21 6 0.000000020 -0.000000609 -0.000000319 22 6 -0.000000021 -0.000001040 -0.000000533 23 6 -0.000000372 -0.000001267 -0.000000781 24 6 -0.000000482 -0.000001174 -0.000000808 25 6 -0.000000390 -0.000000785 -0.000000528 26 6 -0.000000048 0.000000532 0.000000242 27 6 -0.000000273 0.000000334 -0.000000008 28 6 -0.000000270 0.000000442 0.000000108 29 6 -0.000000186 0.000000904 0.000000306 30 6 0.000000058 0.000001112 0.000000482 31 6 0.000000160 0.000000892 0.000000539 32 1 0.000001109 -0.000001193 0.000000033 33 1 0.000001000 0.000000138 0.000000650 34 1 -0.000000178 -0.000000154 -0.000000157 35 1 -0.000000062 0.000000974 0.000000426 36 1 0.000000075 0.000000346 0.000000217 37 1 0.000000167 -0.000000381 -0.000000101 38 1 0.000000083 -0.000001149 -0.000000504 39 1 -0.000000651 -0.000001388 -0.000000973 40 1 -0.000000561 -0.000000624 -0.000000604 41 1 -0.000000374 0.000000011 -0.000000223 42 1 -0.000000210 0.000001012 0.000000354 43 1 0.000000173 0.000001408 0.000000751 44 1 0.000000689 0.000000498 0.000000553 45 1 0.000000572 0.000000065 0.000000379 46 1 -0.000000894 0.000000552 -0.000000226 47 1 -0.000000875 0.000001088 0.000000045 48 1 -0.000000761 0.000001025 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000033 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= -1.96D-11 DEPred=-1.93D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.15464326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 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 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.074152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979819 6.699718 2 9 0 -1.992311 10.817542 2.789942 3 9 0 2.392333 9.343757 -0.040612 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110673 11.215308 5.090258 6 7 0 2.126700 10.941888 5.936916 7 7 0 2.679279 12.653631 4.564464 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199169 11.971752 10 6 0 3.039802 11.829206 5.581818 11 6 0 1.457594 12.233517 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344853 4.380028 15 6 0 -1.370217 7.119797 3.456186 16 6 0 -1.475513 7.895922 5.810563 17 6 0 -2.183669 7.277726 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110648 6.362400 10.063649 22 6 0 0.819977 5.786436 10.912739 23 6 0 2.016238 5.273098 10.389649 24 6 0 2.265776 5.345108 9.011977 25 6 0 1.325314 5.920483 8.171768 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284087 1.975300 28 6 0 1.303907 9.708463 0.660227 29 6 0 0.340399 10.492299 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998000 11.886378 6.081035 33 1 0 0.798194 12.634444 3.524740 34 1 0 0.897263 7.979434 5.330464 35 1 0 -2.210774 8.980015 4.144359 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020716 6.775721 10.485749 38 1 0 0.630774 5.739093 11.979698 39 1 0 3.190643 4.948021 8.607391 40 1 0 1.513745 5.969304 7.105193 41 1 0 1.961281 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941930 11.087652 4.836918 45 1 0 -0.251066 10.115326 6.147009 46 1 0 -0.490821 6.496987 3.635828 47 1 0 -2.265866 6.520277 3.637769 48 1 0 -1.371840 7.427833 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928093 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447373 3.883063 5.609918 2.853087 0.000000 6 N 5.940215 5.185091 6.193176 3.086292 1.350519 7 N 7.633301 5.323900 5.678409 4.517555 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385851 9 N 9.349135 12.699271 13.139704 9.010132 10.180087 10 C 7.220184 5.842962 6.181294 4.074881 2.083277 11 C 6.595758 4.016522 5.282766 3.829023 1.345632 12 C 4.088674 3.015227 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715513 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346911 9.525773 4.976481 5.928273 18 C 2.543190 6.359242 8.774849 4.071425 5.348609 19 C 8.188743 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747996 6.061515 21 C 4.699172 8.734744 10.828181 6.070644 7.055279 22 C 6.073735 9.959961 11.623371 6.957529 7.966080 23 C 6.764583 10.225697 11.202770 6.762267 8.013330 24 C 6.297176 9.316252 9.897201 5.605888 7.153558 25 C 4.981849 7.996992 8.961056 4.468056 6.130004 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932235 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008384 6.917914 6.820385 4.797006 3.125481 33 H 6.775792 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257887 10.605625 6.040244 6.851770 37 H 4.423352 8.746757 11.359929 6.573335 7.305071 38 H 6.769947 10.822330 12.672196 7.978540 8.813831 39 H 7.122431 9.754845 9.733846 5.794108 7.481670 40 H 4.926475 7.376940 7.951188 3.621258 5.634091 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150115 2.316543 6.160258 3.362021 2.072114 45 H 3.497712 3.846420 6.772705 2.720713 2.044753 46 H 4.208350 4.651580 5.471096 2.631255 5.190635 47 H 3.463418 4.388636 6.572773 3.946066 5.962721 48 H 4.611393 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196314 11.292818 7.632421 0.000000 10 C 1.321811 1.358183 5.751517 9.978813 0.000000 11 C 2.203509 1.322465 5.677504 11.358563 2.087323 12 C 2.435166 3.603377 3.376510 10.048978 3.474087 13 C 3.297621 4.423127 2.970255 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743764 6.946223 3.172086 10.364843 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040683 8.045465 2.306748 7.760499 7.356300 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263177 10.416542 6.486573 1.163234 9.130115 20 C 5.645799 7.885285 2.462908 5.393072 6.872484 21 C 6.558000 8.809331 3.732671 4.832399 7.739388 22 C 7.283201 9.534987 4.877863 3.510335 8.358314 23 C 7.209314 9.425745 5.089824 2.592202 8.194235 24 C 6.387432 8.565388 4.252133 3.510752 7.376221 25 C 5.554394 7.757651 2.871246 4.833405 6.675352 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395691 4.503188 5.181388 11.507773 4.786468 28 C 5.481038 5.080229 6.530861 12.820565 5.633199 29 C 6.173674 5.529224 7.207713 13.914087 6.303699 30 C 5.914326 5.426687 6.690327 13.789432 6.206284 31 C 4.907491 4.872130 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372883 9.687485 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264266 5.060677 1.905897 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910971 8.933554 3.350827 7.717498 8.209984 37 H 6.924958 9.126960 4.073589 5.635911 8.128595 38 H 8.113080 10.343737 5.835922 3.493380 9.155641 39 H 6.647545 8.716833 4.891954 3.494457 7.518481 40 H 5.144626 7.245274 2.525595 5.647240 6.244035 41 H 4.187488 4.578699 4.923092 10.697839 4.595472 42 H 7.121458 6.255960 8.280707 14.914977 7.129191 43 H 6.711339 6.091823 7.452587 14.704128 6.973311 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526087 4.187405 2.767281 9.223271 3.753217 46 H 5.648324 6.986856 2.989969 9.638034 6.684664 47 H 6.643143 7.932922 3.470415 10.546624 7.753332 48 H 6.086296 6.954978 4.179104 11.326743 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481239 17 C 7.214747 4.789589 4.817586 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670712 4.346585 19 C 10.396080 8.971878 8.927517 8.919751 9.263264 20 C 7.401570 5.369088 5.282514 4.933461 5.478183 21 C 8.388045 6.411979 6.528072 6.146230 6.768953 22 C 9.270431 7.492051 7.594607 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934184 24 C 8.395118 6.839697 6.597519 6.598951 6.872901 25 C 7.416457 5.641257 5.342360 5.236998 5.562459 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417116 2.666546 1.923658 2.469574 3.064858 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671585 37 H 8.626625 6.565111 6.820522 6.312857 7.046651 38 H 10.105392 8.352781 8.556142 8.275191 8.863439 39 H 8.648279 7.296836 6.938613 7.074619 7.214774 40 H 6.871326 5.155314 4.626811 4.613650 4.791255 41 H 4.049918 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227577 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028467 2.502826 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097204 31 C 4.534456 6.863058 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076887 8.932430 7.177199 33 H 5.731346 7.622686 7.225765 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741363 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787875 8.672030 13.626737 9.876211 44 H 3.379325 5.139141 5.008471 9.884916 6.130421 45 H 2.556995 3.927562 3.540471 8.132492 4.485901 46 H 2.766967 4.795896 4.187356 8.573590 5.083718 47 H 2.690369 4.482038 4.395355 9.436023 5.582101 48 H 3.436368 5.706806 5.403094 10.241337 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036083 9.076929 9.030518 7.921766 6.711709 27 C 8.697504 9.604557 9.358083 8.135720 7.051854 28 C 10.080746 10.987742 10.716414 9.471841 8.412639 29 C 10.846382 11.853059 11.707766 10.517477 9.376832 30 C 10.332220 11.439079 11.456817 10.361081 9.131164 31 C 8.978942 10.109829 10.189426 9.146402 7.884624 32 H 7.953398 8.405622 8.137998 7.374228 6.863404 33 H 9.106144 10.073640 10.139035 9.241103 8.182298 34 H 5.102326 5.998084 5.845658 4.729275 3.534900 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932168 4.252798 5.275735 5.289113 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246780 9.039200 8.661639 7.387511 6.404977 42 H 11.923426 12.918989 12.744601 11.533594 10.414959 43 H 11.065213 12.224270 12.324733 11.274526 10.011887 44 H 7.094910 8.253654 8.566949 7.790848 6.554484 45 H 5.426254 6.526760 6.825528 6.107169 4.917451 46 H 6.440460 7.428089 7.307348 6.150498 4.919903 47 H 6.779514 7.936380 8.091955 7.127335 5.814935 48 H 7.831840 8.934885 8.934865 7.822090 6.539880 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194578 7.204487 33 H 3.176299 3.711919 4.125839 4.112279 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340562 9.143426 10.514072 11.166309 10.527651 38 H 10.055265 10.628570 12.014134 12.850199 12.390109 39 H 8.143799 8.172692 9.454046 10.591836 10.577460 40 H 5.892825 6.116297 7.454055 8.466902 8.313155 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666371 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993954 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861265 8.764085 8.543510 5.214778 5.207965 37 H 9.150609 8.408794 9.278400 5.630678 6.818238 38 H 11.044605 9.160870 10.911471 7.021571 8.942623 39 H 9.440488 7.427994 9.520412 5.018696 8.083992 40 H 7.126384 6.498629 7.599720 2.751425 5.630538 41 H 3.369672 5.279329 4.275074 3.172779 4.523959 42 H 3.390752 7.975450 4.879345 6.933501 6.066877 43 H 2.136528 7.992426 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672528 3.645167 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312117 0.000000 38 H 4.712109 2.456400 0.000000 39 H 6.303042 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803410 10.084939 7.322887 5.424664 42 H 11.096203 12.249349 13.921516 11.566320 9.484678 43 H 9.735217 11.177709 13.144226 11.542896 9.235256 44 H 6.029993 7.106915 9.060893 8.306004 6.113338 45 H 4.832896 5.529013 7.345019 6.678314 4.606752 46 H 5.806810 6.876038 8.452960 6.377218 4.041439 47 H 5.372151 6.964946 8.865018 7.546033 5.158688 48 H 6.702962 8.111827 9.923884 8.087064 5.702577 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390180 6.053972 4.766584 4.410882 47 H 4.896052 6.869612 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524773109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3528 3352. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3642 726. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000036 0.000000777 0.000000428 2 9 0.000000334 0.000001142 0.000000692 3 9 -0.000000511 0.000000267 -0.000000155 4 8 -0.000000136 -0.000000076 -0.000000119 5 7 0.000000735 -0.000000357 0.000000437 6 7 0.000000679 -0.000000494 0.000000071 7 7 0.000001344 -0.000000576 0.000000421 8 7 -0.000000141 0.000000097 -0.000000124 9 7 -0.000000404 -0.000002096 -0.000001195 10 6 0.000001035 -0.000000789 0.000000101 11 6 0.000000867 -0.000000209 0.000000502 12 6 0.000000602 0.000000271 0.000000353 13 6 -0.000000023 0.000000316 0.000000195 14 6 -0.000000203 0.000000676 0.000000194 15 6 -0.000000732 0.000000869 0.000000019 16 6 -0.000000173 0.000000457 0.000000197 17 6 -0.000000077 0.000000350 0.000000149 18 6 -0.000000146 0.000000009 -0.000000122 19 6 -0.000000374 -0.000001728 -0.000001013 20 6 -0.000000161 -0.000000470 -0.000000338 21 6 -0.000000042 -0.000000625 -0.000000261 22 6 -0.000000081 -0.000001050 -0.000000507 23 6 -0.000000229 -0.000001352 -0.000000745 24 6 -0.000000449 -0.000001159 -0.000000759 25 6 -0.000000412 -0.000000712 -0.000000598 26 6 -0.000000044 0.000000518 0.000000210 27 6 -0.000000250 0.000000296 0.000000013 28 6 -0.000000338 0.000000520 0.000000024 29 6 -0.000000148 0.000000871 0.000000332 30 6 0.000000052 0.000001091 0.000000572 31 6 0.000000081 0.000000933 0.000000447 32 1 0.000001088 -0.000001216 0.000000024 33 1 0.000000936 0.000000214 0.000000547 34 1 -0.000000181 -0.000000152 -0.000000168 35 1 -0.000000037 0.000000990 0.000000434 36 1 0.000000038 0.000000366 0.000000170 37 1 0.000000178 -0.000000433 -0.000000095 38 1 0.000000057 -0.000001162 -0.000000490 39 1 -0.000000633 -0.000001365 -0.000000990 40 1 -0.000000532 -0.000000619 -0.000000570 41 1 -0.000000379 -0.000000003 -0.000000191 42 1 -0.000000212 0.000001014 0.000000357 43 1 0.000000183 0.000001408 0.000000746 44 1 0.000000686 0.000000483 0.000000623 45 1 0.000000582 0.000000064 0.000000310 46 1 -0.000000854 0.000000545 -0.000000209 47 1 -0.000000854 0.000001083 0.000000032 48 1 -0.000000758 0.000001011 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000032 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -2.09D-11 DEPred=-9.07D-12 R= 2.31D+00 Trust test= 2.31D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.96932704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.412172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090260 6 7 0 2.126698 10.941880 5.936929 7 7 0 2.679305 12.653603 4.564463 8 7 0 -0.489482 7.380063 6.492418 9 7 0 3.766431 4.199192 11.971754 10 6 0 3.039812 11.829185 5.581828 11 6 0 1.457619 12.233498 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119803 3.456186 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183674 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819963 5.786411 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265796 5.345152 9.011982 25 6 0 1.325331 5.920522 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081052 33 1 0 0.798228 12.634424 3.524724 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020747 6.775660 10.485742 38 1 0 0.630749 5.739042 11.979690 39 1 0 3.190677 4.948095 8.607399 40 1 0 1.513775 5.969368 7.105201 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427841 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447383 3.883069 5.609921 2.853082 0.000000 6 N 5.940216 5.185097 6.193193 3.086294 1.350519 7 N 7.633311 5.323911 5.678403 4.517541 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180066 10 C 7.220188 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829008 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747995 6.061507 21 C 4.699171 8.734755 10.828188 6.070654 7.055295 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764584 10.225696 11.202766 6.762264 8.013314 24 C 6.297177 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961042 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106990 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746778 11.359945 6.573354 7.305109 38 H 6.769946 10.822344 12.672207 7.978553 8.813852 39 H 7.122434 9.754827 9.733823 5.794084 7.481612 40 H 4.926479 7.376921 7.951164 3.621225 5.634030 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160255 3.362021 2.072115 45 H 3.497722 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631255 5.190633 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292779 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203508 1.322465 5.677494 11.358535 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254926 7.380236 1.378678 6.862403 6.562652 19 C 8.263150 10.416508 6.486573 1.163234 9.130078 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558009 8.809344 3.732674 4.832399 7.739396 22 C 7.283204 9.534990 4.877865 3.510335 8.358314 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387383 8.565329 4.252131 3.510752 7.376160 25 C 5.554345 7.757597 2.871243 4.833405 6.675295 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481053 5.080226 6.530860 12.820560 5.633211 29 C 6.173689 5.529228 7.207712 13.914083 6.303713 30 C 5.914339 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372866 9.687437 1.081956 33 H 3.232378 2.149389 6.170390 12.301043 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924991 9.127001 4.073595 5.635910 8.128630 38 H 8.113097 10.343758 5.835925 3.493380 9.155658 39 H 6.647475 8.716747 4.891951 3.494457 7.518393 40 H 5.144552 7.245193 2.525589 5.647239 6.243951 41 H 4.187501 4.578686 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711351 6.091836 7.452587 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789599 4.817589 3.915574 4.672451 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971872 8.927514 8.919752 9.263271 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270439 7.492064 7.594614 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395072 6.839675 6.597506 6.598949 6.872912 25 C 7.416413 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671580 37 H 8.626667 6.565147 6.820542 6.312863 7.046646 38 H 10.105416 8.352804 8.556155 8.275195 8.863438 39 H 8.648210 7.296801 6.938592 7.074615 7.214788 40 H 6.871257 5.155274 4.626784 4.613645 4.791272 41 H 4.049902 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076872 8.932385 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379333 5.139156 5.008480 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573600 5.083722 47 H 2.690368 4.482031 4.395354 9.436032 5.582104 48 H 3.436368 5.706803 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697513 9.604563 9.358080 8.135707 7.051840 28 C 10.080754 10.987749 10.716411 9.471828 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456814 10.361069 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953402 8.405617 8.137958 7.374157 6.863340 33 H 9.106164 10.073651 10.139018 9.241062 8.182259 34 H 5.102334 5.998090 5.845656 4.729262 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387496 6.404962 42 H 11.923435 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224277 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790830 6.554466 45 H 5.426276 6.526776 6.825525 6.107149 4.917430 46 H 6.440459 7.428091 7.307357 6.150512 4.919918 47 H 6.779507 7.936377 8.091963 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194596 7.204503 33 H 3.176285 3.711895 4.125814 4.112262 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340582 9.143443 10.514090 11.166328 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172669 9.454024 10.591815 10.577440 40 H 5.892800 6.116271 7.454031 8.466880 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150629 8.408826 9.278445 5.630694 6.818245 38 H 11.044618 9.160883 10.911498 7.021582 8.942627 39 H 9.440469 7.427895 9.520349 5.018675 8.083987 40 H 7.126363 6.498538 7.599658 2.751392 5.630533 41 H 3.369672 5.279338 4.275046 3.172778 4.523959 42 H 3.390752 7.975469 4.879329 6.933501 6.066878 43 H 2.136528 7.992443 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272328 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061888 7.887109 5.750241 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084950 7.322862 5.424635 42 H 11.096204 12.249367 13.921529 11.566299 9.484657 43 H 9.735222 11.177729 13.144239 11.542878 9.235237 44 H 6.030009 7.106954 9.060919 8.305973 6.113305 45 H 4.832906 5.529052 7.345044 6.678282 4.606713 46 H 5.806806 6.876033 8.452959 6.377237 4.041462 47 H 5.372143 6.964931 8.865009 7.546057 5.158716 48 H 6.702957 8.111825 9.923884 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766586 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528130510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000013 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3014 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3329 1969. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000000820 0.000000318 2 9 0.000000305 0.000001139 0.000000711 3 9 -0.000000533 0.000000284 -0.000000152 4 8 -0.000000194 -0.000000058 -0.000000124 5 7 0.000000821 -0.000000018 0.000000251 6 7 0.000000889 -0.000000723 0.000000184 7 7 0.000000935 -0.000000537 0.000000274 8 7 -0.000000285 0.000000075 -0.000000020 9 7 -0.000000394 -0.000002105 -0.000001181 10 6 0.000000999 -0.000000908 0.000000242 11 6 0.000001008 -0.000000105 0.000000401 12 6 0.000000468 0.000000130 0.000000403 13 6 0.000000070 0.000000336 0.000000135 14 6 -0.000000209 0.000000708 0.000000217 15 6 -0.000000675 0.000000813 -0.000000002 16 6 -0.000000046 0.000000501 0.000000128 17 6 0.000000038 0.000000322 0.000000160 18 6 -0.000000104 -0.000000026 -0.000000076 19 6 -0.000000338 -0.000001766 -0.000000990 20 6 -0.000000200 -0.000000461 -0.000000270 21 6 0.000000013 -0.000000610 -0.000000314 22 6 -0.000000037 -0.000001036 -0.000000530 23 6 -0.000000352 -0.000001279 -0.000000781 24 6 -0.000000481 -0.000001167 -0.000000807 25 6 -0.000000394 -0.000000774 -0.000000538 26 6 -0.000000051 0.000000534 0.000000234 27 6 -0.000000265 0.000000326 -0.000000004 28 6 -0.000000283 0.000000459 0.000000095 29 6 -0.000000182 0.000000899 0.000000310 30 6 0.000000059 0.000001108 0.000000498 31 6 0.000000145 0.000000900 0.000000522 32 1 0.000001125 -0.000001200 0.000000048 33 1 0.000001004 0.000000143 0.000000652 34 1 -0.000000187 -0.000000145 -0.000000168 35 1 -0.000000059 0.000000981 0.000000425 36 1 0.000000065 0.000000347 0.000000212 37 1 0.000000168 -0.000000390 -0.000000099 38 1 0.000000078 -0.000001149 -0.000000502 39 1 -0.000000650 -0.000001388 -0.000000978 40 1 -0.000000557 -0.000000627 -0.000000593 41 1 -0.000000379 0.000000010 -0.000000218 42 1 -0.000000210 0.000001013 0.000000353 43 1 0.000000174 0.000001408 0.000000750 44 1 0.000000689 0.000000492 0.000000567 45 1 0.000000575 0.000000067 0.000000367 46 1 -0.000000884 0.000000551 -0.000000222 47 1 -0.000000870 0.000001087 0.000000042 48 1 -0.000000760 0.000001021 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000028 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= 3.41D-11 DEPred=-8.41D-12 R=-4.05D+00 Trust test=-4.05D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.36544775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14613 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 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0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.670728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343755 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090258 6 7 0 2.126700 10.941887 5.936918 7 7 0 2.679283 12.653627 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199172 11.971753 10 6 0 3.039804 11.829203 5.581819 11 6 0 1.457598 12.233514 4.281789 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277724 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681219 11.261765 20 6 0 0.123520 6.433291 8.681887 21 6 0 -0.110651 6.362394 10.063648 22 6 0 0.819974 5.786431 10.912738 23 6 0 2.016239 5.273100 10.389649 24 6 0 2.265780 5.345116 9.011978 25 6 0 1.325317 5.920490 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188943 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081037 33 1 0 0.798199 12.634441 3.524737 34 1 0 0.897262 7.979434 5.330464 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070149 8.961173 37 1 0 -1.020722 6.775710 10.485748 38 1 0 0.630769 5.739083 11.979696 39 1 0 3.190650 4.948035 8.607393 40 1 0 1.513751 5.969316 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087653 4.836917 45 1 0 -0.251066 10.115326 6.147008 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447375 3.883064 5.609918 2.853086 0.000000 6 N 5.940215 5.185092 6.193179 3.086292 1.350519 7 N 7.633303 5.323901 5.678408 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139703 9.010132 10.180084 10 C 7.220185 5.842963 6.181296 4.074880 2.083277 11 C 6.595761 4.016523 5.282764 3.829020 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808438 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240494 7.975552 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828182 6.070646 7.055283 22 C 6.073735 9.959963 11.623372 6.957530 7.966083 23 C 6.764583 10.225697 11.202770 6.762266 8.013328 24 C 6.297176 9.316251 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008384 6.917915 6.820387 4.797005 3.125481 33 H 6.775795 3.409984 5.107014 4.323309 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257888 10.605625 6.040245 6.851771 37 H 4.423352 8.746761 11.359932 6.573339 7.305079 38 H 6.769947 10.822333 12.672198 7.978543 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481660 40 H 4.926476 7.376936 7.951184 3.621252 5.634080 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374775 2.555546 4.510125 5.769686 5.443067 44 H 4.150118 2.316543 6.160258 3.362021 2.072114 45 H 3.497714 3.846419 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572772 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196310 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358559 2.087324 12 C 2.435166 3.603377 3.376510 10.048977 3.474087 13 C 3.297621 4.423126 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364844 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040683 8.045466 2.306748 7.760499 7.356301 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416538 6.486573 1.163234 9.130110 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387424 8.565378 4.252132 3.510752 7.376211 25 C 5.554385 7.757642 2.871245 4.833405 6.675342 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529224 7.207713 13.914087 6.303702 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301064 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933556 3.350827 7.717498 8.209984 37 H 6.924966 9.126968 4.073590 5.635911 8.128603 38 H 8.113085 10.343742 5.835922 3.493380 9.155646 39 H 6.647532 8.716818 4.891954 3.494457 7.518466 40 H 5.144612 7.245260 2.525594 5.647240 6.244020 41 H 4.187490 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129194 43 H 6.711341 6.091825 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767281 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638035 6.684663 47 H 6.643143 7.932921 3.470416 10.546626 7.753332 48 H 6.086297 6.954977 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672454 18 C 6.681893 4.387859 4.269906 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594608 7.344519 7.885111 23 C 9.277144 7.683348 7.628590 7.543234 7.934185 24 C 8.395110 6.839693 6.597517 6.598951 6.872903 25 C 7.416449 5.641253 5.342358 5.236998 5.562461 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770057 4.655052 29 C 4.715409 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131747 5.747480 5.876875 4.951728 5.671583 37 H 8.626633 6.565118 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648267 7.296830 6.938609 7.074618 7.214777 40 H 6.871314 5.155307 4.626806 4.613649 4.791258 41 H 4.049915 3.829037 2.726348 3.862652 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788826 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779102 7.959118 7.076885 8.932424 7.177196 33 H 5.731346 7.622689 7.225766 11.308430 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139144 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482036 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030517 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846384 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439080 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953400 8.405623 8.137992 7.374216 6.863393 33 H 9.106148 10.073643 10.139032 9.241096 8.182291 34 H 5.102327 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246782 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790845 6.554481 45 H 5.426259 6.526764 6.825528 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150500 4.919906 47 H 6.779513 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204489 33 H 3.176297 3.711916 4.125835 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850201 12.390112 39 H 8.143795 8.172688 9.454042 10.591833 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764085 8.543514 5.214778 5.207965 37 H 9.150613 8.408802 9.278409 5.630681 6.818240 38 H 11.044608 9.160875 10.911477 7.021573 8.942624 39 H 9.440485 7.427976 9.520401 5.018692 8.083991 40 H 7.126380 6.498613 7.599709 2.751419 5.630537 41 H 3.369672 5.279330 4.275070 3.172779 4.523959 42 H 3.390752 7.975453 4.879343 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645036 3.063049 47 H 4.425813 8.602359 6.839902 3.872949 2.511968 48 H 3.061890 7.887106 5.750250 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803413 10.084941 7.322883 5.424659 42 H 11.096203 12.249352 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144228 11.542893 9.235252 44 H 6.029996 7.106923 9.060898 8.305998 6.113332 45 H 4.832898 5.529021 7.345025 6.678308 4.606745 46 H 5.806809 6.876037 8.452960 6.377221 4.041443 47 H 5.372149 6.964943 8.865016 7.546037 5.158693 48 H 6.702961 8.111827 9.923883 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494477 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525121108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3132 1487. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 3052 2485. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000042 0.000000780 0.000000400 2 9 0.000000333 0.000001143 0.000000693 3 9 -0.000000514 0.000000269 -0.000000156 4 8 -0.000000152 -0.000000071 -0.000000123 5 7 0.000000758 -0.000000253 0.000000366 6 7 0.000000725 -0.000000530 0.000000119 7 7 0.000001221 -0.000000546 0.000000324 8 7 -0.000000157 0.000000093 -0.000000105 9 7 -0.000000356 -0.000002127 -0.000001151 10 6 0.000001023 -0.000000855 0.000000168 11 6 0.000000914 -0.000000195 0.000000501 12 6 0.000000569 0.000000229 0.000000357 13 6 -0.000000006 0.000000325 0.000000184 14 6 -0.000000197 0.000000681 0.000000196 15 6 -0.000000723 0.000000858 0.000000018 16 6 -0.000000197 0.000000471 0.000000170 17 6 -0.000000051 0.000000345 0.000000143 18 6 -0.000000140 -0.000000001 -0.000000095 19 6 -0.000000575 -0.000001605 -0.000001196 20 6 -0.000000180 -0.000000457 -0.000000356 21 6 -0.000000007 -0.000000647 -0.000000213 22 6 0.000000045 -0.000001103 -0.000000553 23 6 -0.000000189 -0.000001373 -0.000000700 24 6 -0.000000471 -0.000001168 -0.000000626 25 6 -0.000000360 -0.000000746 -0.000000569 26 6 -0.000000036 0.000000516 0.000000218 27 6 -0.000000256 0.000000299 0.000000016 28 6 -0.000000329 0.000000508 0.000000035 29 6 -0.000000149 0.000000875 0.000000325 30 6 0.000000047 0.000001097 0.000000564 31 6 0.000000085 0.000000928 0.000000460 32 1 0.000001106 -0.000001207 0.000000032 33 1 0.000000969 0.000000190 0.000000584 34 1 -0.000000173 -0.000000153 -0.000000165 35 1 -0.000000040 0.000000989 0.000000435 36 1 0.000000033 0.000000360 0.000000186 37 1 0.000000156 -0.000000430 -0.000000097 38 1 0.000000043 -0.000001160 -0.000000524 39 1 -0.000000658 -0.000001343 -0.000000994 40 1 -0.000000534 -0.000000608 -0.000000588 41 1 -0.000000382 -0.000000001 -0.000000195 42 1 -0.000000211 0.000001015 0.000000355 43 1 0.000000182 0.000001409 0.000000746 44 1 0.000000686 0.000000488 0.000000619 45 1 0.000000581 0.000000064 0.000000319 46 1 -0.000000860 0.000000548 -0.000000211 47 1 -0.000000856 0.000001083 0.000000034 48 1 -0.000000758 0.000001013 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000038 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= -2.18D-11 DEPred=-5.67D-12 R= 3.85D+00 Trust test= 3.85D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.89229516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 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1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.245227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699717 2 9 0 -1.992311 10.817551 2.789944 3 9 0 2.392319 9.343742 -0.040619 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110684 11.215300 5.090258 6 7 0 2.126700 10.941880 5.936930 7 7 0 2.679312 12.653597 4.564458 8 7 0 -0.489483 7.380065 6.492420 9 7 0 3.766431 4.199195 11.971754 10 6 0 3.039816 11.829182 5.581827 11 6 0 1.457625 12.233494 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370232 7.119806 3.456188 16 6 0 -1.475518 7.895927 5.810565 17 6 0 -2.183675 7.277716 8.054574 18 6 0 -0.864122 7.030264 7.772279 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110672 6.362354 10.063643 22 6 0 0.819956 5.786396 10.912733 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265804 5.345169 9.011985 25 6 0 1.325338 5.920538 8.171776 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284080 1.975296 28 6 0 1.303897 9.708455 0.660223 29 6 0 0.340392 10.492294 0.044439 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998011 11.886349 6.081051 33 1 0 0.798236 12.634419 3.524718 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980027 4.144366 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020761 6.775632 10.485740 38 1 0 0.630735 5.739015 11.979687 39 1 0 3.190691 4.948125 8.607404 40 1 0 1.513788 5.969395 7.105206 41 1 0 1.961270 8.671025 2.422525 42 1 0 0.463671 10.805037 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941921 11.087662 4.836915 45 1 0 -0.251066 10.115331 6.147007 46 1 0 -0.490836 6.496993 3.635825 47 1 0 -2.265881 6.520288 3.637774 48 1 0 -1.371858 7.427843 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928103 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447387 3.883069 5.609921 2.853082 0.000000 6 N 5.940219 5.185097 6.193197 3.086296 1.350519 7 N 7.633316 5.323911 5.678401 4.517538 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010128 10.180065 10 C 7.220191 5.842971 6.181307 4.074874 2.083277 11 C 6.595777 4.016532 5.282750 3.829005 1.345632 12 C 4.088689 3.015227 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932420 4.269136 17 C 1.714591 6.346919 9.525772 4.976484 5.928283 18 C 2.543190 6.359246 8.774848 4.071426 5.348609 19 C 8.188744 11.582808 12.240490 7.975549 9.180421 20 C 3.982807 7.642870 9.471024 4.747996 6.061509 21 C 4.699171 8.734761 10.828192 6.070660 7.055307 22 C 6.073734 9.959974 11.623380 6.957541 7.966099 23 C 6.764584 10.225696 11.202767 6.762264 8.013314 24 C 6.297178 9.316238 9.897183 5.605868 7.153508 25 C 4.981852 7.996977 8.961038 4.468035 6.129954 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714081 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008387 6.917924 6.820406 4.797002 3.125481 33 H 6.775817 3.409993 5.106983 4.323289 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040247 6.851782 37 H 4.423350 8.746788 11.359953 6.573363 7.305130 38 H 6.769945 10.822351 12.672213 7.978560 8.813868 39 H 7.122435 9.754820 9.733815 5.794075 7.481593 40 H 4.926480 7.376912 7.951154 3.621212 5.634007 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124658 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150138 2.316543 6.160255 3.362021 2.072115 45 H 3.497726 3.846417 6.772706 2.720715 2.044752 46 H 4.208342 4.651577 5.471089 2.631256 5.190632 47 H 3.463404 4.388636 6.572770 3.946067 5.962721 48 H 4.611385 3.467148 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447359 0.000000 9 N 9.196284 11.292776 7.632421 0.000000 10 C 1.321811 1.358183 5.751502 9.978770 0.000000 11 C 2.203509 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474086 13 C 3.297625 4.423121 2.970253 10.011172 4.295849 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040683 8.045474 2.306748 7.760500 7.356302 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263148 10.416505 6.486573 1.163234 9.130075 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558022 8.809358 3.732675 4.832399 7.739410 22 C 7.283215 9.535001 4.877866 3.510335 8.358326 23 C 7.209289 9.425714 5.089825 2.592202 8.194201 24 C 6.387369 8.565314 4.252130 3.510752 7.376144 25 C 5.554331 7.757582 2.871242 4.833405 6.675279 26 C 4.022044 4.382242 4.426712 11.344535 4.658224 27 C 4.395707 4.503180 5.181386 11.507768 4.786478 28 C 5.481056 5.080225 6.530860 12.820560 5.633213 29 C 6.173692 5.529227 7.207712 13.914083 6.303715 30 C 5.914340 5.426695 6.690327 13.789427 6.206298 31 C 4.907503 4.872136 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687433 1.081956 33 H 3.232378 2.149389 6.170389 12.301041 3.147187 34 H 3.264262 5.060658 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947666 6.144324 36 H 6.910973 8.933567 3.350827 7.717502 8.209988 37 H 6.925013 9.127025 4.073597 5.635910 8.128654 38 H 8.113115 10.343777 5.835926 3.493380 9.155677 39 H 6.647452 8.716721 4.891949 3.494457 7.518367 40 H 5.144526 7.245165 2.525587 5.647239 6.243922 41 H 4.187504 4.578684 4.923089 10.697834 4.595477 42 H 7.121476 6.255965 8.280706 14.914972 7.129208 43 H 6.711352 6.091836 7.452588 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526081 4.187406 2.767279 9.223266 3.753214 46 H 5.648327 6.986843 2.989975 9.638046 6.684660 47 H 6.643144 7.932916 3.470420 10.546635 7.753330 48 H 6.086303 6.954972 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214761 4.789603 4.817591 3.915574 4.672449 18 C 6.681893 4.387864 4.269908 3.670713 4.346585 19 C 10.396054 8.971871 8.927514 8.919752 9.263272 20 C 7.401562 5.369090 5.282514 4.933461 5.478187 21 C 8.388074 6.412007 6.528088 6.146235 6.768950 22 C 9.270450 7.492072 7.594619 7.344523 7.885111 23 C 9.277126 7.683344 7.628588 7.543235 7.934192 24 C 8.395059 6.839668 6.597502 6.598949 6.872916 25 C 7.416400 5.641226 5.342341 5.236995 5.562473 26 C 3.319586 2.518513 1.525002 2.538038 2.997855 27 C 3.753812 3.588187 2.534659 3.622758 3.664213 28 C 4.417594 4.729976 3.809727 4.770056 4.655050 29 C 4.715405 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081053 2.858480 3.602578 4.874222 5.926036 34 H 4.417098 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131763 5.747492 5.876880 4.951727 5.671577 37 H 8.626690 6.565164 6.820552 6.312867 7.046643 38 H 10.105433 8.352816 8.556162 8.275197 8.863436 39 H 8.648188 7.296788 6.938583 7.074613 7.214793 40 H 6.871232 5.155257 4.626773 4.613643 4.791278 41 H 4.049898 3.829037 2.726348 3.862650 3.817544 42 H 5.548066 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081148 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092718 4.227578 2.788825 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171189 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518399 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616156 11.491182 7.769879 32 H 6.779096 7.959116 7.076873 8.932382 7.177176 33 H 5.731349 7.622706 7.225770 11.308410 8.093553 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741355 2.729880 4.583012 2.163436 38 H 6.866341 5.069026 4.648033 2.675585 3.408045 39 H 6.187515 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035372 2.687914 4.592330 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379334 5.139161 5.008482 9.884912 6.130427 45 H 2.556997 3.927576 3.540478 8.132488 4.485904 46 H 2.766967 4.795890 4.187358 8.573601 5.083723 47 H 2.690367 4.482027 4.395353 9.436032 5.582104 48 H 3.436368 5.706801 5.403095 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036098 9.076941 9.030516 7.921749 6.711691 27 C 8.697518 9.604568 9.358080 8.135702 7.051835 28 C 10.080759 10.987753 10.716411 9.471824 8.412621 29 C 10.846396 11.853070 11.707764 10.517461 9.376816 30 C 10.332235 11.439091 11.456815 10.361065 9.131149 31 C 8.978957 10.109841 10.189425 9.146387 7.884608 32 H 7.953416 8.405629 8.137956 7.374140 6.863323 33 H 9.106176 10.073661 10.139017 9.241050 8.182247 34 H 5.102339 5.998095 5.845656 4.729258 3.534879 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932160 4.252794 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246792 9.039210 8.661635 7.387492 6.404957 42 H 11.923439 12.918999 12.744598 11.533578 10.414943 43 H 11.065228 12.224282 12.324731 11.274511 10.011873 44 H 7.094942 8.253678 8.566949 7.790824 6.554459 45 H 5.426287 6.526784 6.825526 6.107141 4.917421 46 H 6.440457 7.428090 7.307358 6.150517 4.919922 47 H 6.779503 7.936373 8.091964 7.127357 5.814957 48 H 7.831839 8.934887 8.934873 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614262 6.433261 7.194599 7.204505 33 H 3.176280 3.711889 4.125808 4.112257 3.624209 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220988 37 H 8.340591 9.143452 10.514098 11.166336 10.527680 38 H 10.055285 10.628589 12.014153 12.850218 12.390129 39 H 8.143770 8.172661 9.454016 10.591807 10.577432 40 H 5.892790 6.116261 7.454021 8.466871 8.313126 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653333 4.731677 5.436123 5.219456 47 H 4.007230 4.726323 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926181 4.231804 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044008 4.993935 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861271 8.764084 8.543535 5.214780 5.207965 37 H 9.150639 8.408851 9.278467 5.630703 6.818249 38 H 11.044625 9.160903 10.911514 7.021588 8.942629 39 H 9.440461 7.427865 9.520328 5.018667 8.083985 40 H 7.126354 6.498508 7.599635 2.751379 5.630530 41 H 3.369672 5.279341 4.275040 3.172778 4.523958 42 H 3.390752 7.975473 4.879324 6.933501 6.066878 43 H 2.136528 7.992445 4.119443 6.556798 4.579393 44 H 2.813769 5.156423 2.672538 3.645167 2.555729 45 H 4.109713 4.603857 3.784605 2.558796 3.023236 46 H 4.246722 7.427923 6.272324 2.645041 3.063049 47 H 4.425812 8.602357 6.839896 3.872952 2.511969 48 H 3.061887 7.887110 5.750238 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312096 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303054 4.960267 4.307108 0.000000 40 H 4.764327 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803434 10.084957 7.322854 5.424624 42 H 11.096205 12.249375 13.921535 11.566291 9.484648 43 H 9.735223 11.177738 13.144246 11.542870 9.235229 44 H 6.030014 7.106972 9.060931 8.305961 6.113290 45 H 4.832911 5.529071 7.345058 6.678268 4.606695 46 H 5.806804 6.876030 8.452957 6.377243 4.041470 47 H 5.372139 6.964923 8.865003 7.546065 5.158727 48 H 6.702955 8.111823 9.923882 8.087081 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771736 0.000000 46 H 3.494472 6.390173 6.053967 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528165528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000019 -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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2822 390. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3467 708. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000042 0.000000812 0.000000330 2 9 0.000000294 0.000001143 0.000000716 3 9 -0.000000538 0.000000289 -0.000000150 4 8 -0.000000173 -0.000000063 -0.000000133 5 7 0.000000696 -0.000000128 0.000000281 6 7 0.000000925 -0.000000697 0.000000159 7 7 0.000001035 -0.000000588 0.000000397 8 7 -0.000000297 0.000000098 -0.000000091 9 7 -0.000000437 -0.000002075 -0.000001220 10 6 0.000001006 -0.000000808 0.000000152 11 6 0.000001080 -0.000000083 0.000000428 12 6 0.000000457 0.000000122 0.000000411 13 6 0.000000050 0.000000348 0.000000130 14 6 -0.000000216 0.000000728 0.000000238 15 6 -0.000000668 0.000000808 0.000000002 16 6 0.000000004 0.000000472 0.000000138 17 6 -0.000000007 0.000000320 0.000000175 18 6 -0.000000132 -0.000000018 -0.000000066 19 6 -0.000000185 -0.000001864 -0.000000850 20 6 -0.000000181 -0.000000478 -0.000000230 21 6 -0.000000027 -0.000000587 -0.000000343 22 6 -0.000000119 -0.000000998 -0.000000507 23 6 -0.000000368 -0.000001272 -0.000000787 24 6 -0.000000471 -0.000001163 -0.000000909 25 6 -0.000000416 -0.000000760 -0.000000574 26 6 -0.000000065 0.000000541 0.000000239 27 6 -0.000000258 0.000000329 -0.000000017 28 6 -0.000000280 0.000000457 0.000000098 29 6 -0.000000188 0.000000902 0.000000315 30 6 0.000000071 0.000001105 0.000000482 31 6 0.000000156 0.000000897 0.000000524 32 1 0.000001084 -0.000001207 0.000000029 33 1 0.000000954 0.000000159 0.000000606 34 1 -0.000000190 -0.000000153 -0.000000154 35 1 -0.000000058 0.000000976 0.000000422 36 1 0.000000085 0.000000352 0.000000202 37 1 0.000000187 -0.000000386 -0.000000105 38 1 0.000000085 -0.000001147 -0.000000474 39 1 -0.000000630 -0.000001404 -0.000000979 40 1 -0.000000564 -0.000000631 -0.000000586 41 1 -0.000000371 0.000000009 -0.000000218 42 1 -0.000000210 0.000001012 0.000000356 43 1 0.000000173 0.000001407 0.000000753 44 1 0.000000689 0.000000499 0.000000554 45 1 0.000000580 0.000000064 0.000000369 46 1 -0.000000886 0.000000550 -0.000000224 47 1 -0.000000872 0.000001088 0.000000043 48 1 -0.000000760 0.000001023 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000035 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= -3.32D-11 DEPred=-1.25D-11 R= 2.67D+00 Trust test= 2.67D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.61383849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085830D-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 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 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0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.141707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936918 7 7 0 2.679285 12.653625 4.564464 8 7 0 -0.489480 7.380059 6.492418 9 7 0 3.766422 4.199174 11.971753 10 6 0 3.039805 11.829201 5.581819 11 6 0 1.457600 12.233514 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681221 11.261765 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362392 10.063648 22 6 0 0.819973 5.786430 10.912738 23 6 0 2.016239 5.273101 10.389649 24 6 0 2.265781 5.345119 9.011979 25 6 0 1.325318 5.920493 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436038 2.100111 32 1 0 3.998002 11.886372 6.081037 33 1 0 0.798201 12.634440 3.524737 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020723 6.775706 10.485747 38 1 0 0.630768 5.739081 11.979696 39 1 0 3.190652 4.948040 8.607393 40 1 0 1.513753 5.969320 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941928 11.087654 4.836917 45 1 0 -0.251066 10.115326 6.147008 46 1 0 -0.490824 6.496988 3.635827 47 1 0 -2.265869 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609919 2.853086 0.000000 6 N 5.940216 5.185092 6.193179 3.086292 1.350519 7 N 7.633304 5.323902 5.678409 4.517552 2.192204 8 N 2.556038 5.270970 7.405500 2.759833 4.385849 9 N 9.349135 12.699270 13.139703 9.010132 10.180082 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282764 3.829020 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240494 7.975552 9.180437 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202770 6.762266 8.013326 24 C 6.297176 9.316250 9.897198 5.605884 7.153549 25 C 4.981850 7.996989 8.961053 4.468053 6.129995 26 C 5.268144 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932237 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917916 6.820388 4.797005 3.125481 33 H 6.775797 3.409985 5.107014 4.323308 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746762 11.359933 6.573340 7.305081 38 H 6.769947 10.822334 12.672199 7.978544 8.813837 39 H 7.122432 9.754841 9.733841 5.794102 7.481656 40 H 4.926476 7.376935 7.951182 3.621250 5.634076 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447370 0.000000 9 N 9.196308 11.292810 7.632421 0.000000 10 C 1.321811 1.358183 5.751514 9.978805 0.000000 11 C 2.203509 1.322465 5.677502 11.358557 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040683 8.045467 2.306748 7.760499 7.356301 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263171 10.416535 6.486573 1.163234 9.130107 20 C 5.645796 7.885282 2.462908 5.393072 6.872481 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534988 4.877864 3.510335 8.358315 23 C 7.209309 9.425739 5.089825 2.592202 8.194228 24 C 6.387420 8.565374 4.252132 3.510752 7.376207 25 C 5.554382 7.757639 2.871245 4.833405 6.675339 26 C 4.022034 4.382244 4.426713 11.344538 4.658218 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481041 5.080229 6.530861 12.820565 5.633202 29 C 6.173677 5.529225 7.207713 13.914087 6.303702 30 C 5.914329 5.426689 6.690327 13.789431 6.206287 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372879 9.687475 1.081956 33 H 3.232378 2.149389 6.170395 12.301062 3.147187 34 H 3.264265 5.060674 1.905897 8.162669 4.412978 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933557 3.350827 7.717498 8.209985 37 H 6.924967 9.126970 4.073591 5.635911 8.128604 38 H 8.113086 10.343743 5.835922 3.493380 9.155646 39 H 6.647527 8.716813 4.891954 3.494457 7.518460 40 H 5.144608 7.245255 2.525593 5.647240 6.244015 41 H 4.187490 4.578697 4.923092 10.697839 4.595473 42 H 7.121461 6.255962 8.280707 14.914976 7.129195 43 H 6.711342 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986855 2.989971 9.638037 6.684663 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396075 8.971876 8.927517 8.919751 9.263266 20 C 7.401568 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411984 6.528075 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277143 7.683347 7.628590 7.543234 7.934186 24 C 8.395107 6.839692 6.597516 6.598951 6.872905 25 C 7.416446 5.641252 5.342357 5.236998 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753824 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626635 6.565120 6.820527 6.312858 7.046650 38 H 10.105399 8.352787 8.556145 8.275192 8.863439 39 H 8.648263 7.296827 6.938608 7.074618 7.214778 40 H 6.871310 5.155304 4.626804 4.613649 4.791260 41 H 4.049915 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.223000 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944613 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992589 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491184 7.769878 32 H 6.779102 7.959119 7.076885 8.932421 7.177195 33 H 5.731346 7.622690 7.225766 11.308428 8.093556 34 H 2.422300 4.171969 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379327 5.139146 5.008474 9.884915 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030517 7.921763 6.711706 27 C 8.697507 9.604559 9.358083 8.135717 7.051851 28 C 10.080748 10.987744 10.716413 9.471839 8.412636 29 C 10.846385 11.853061 11.707766 10.517475 9.376829 30 C 10.332223 11.439081 11.456816 10.361078 9.131162 31 C 8.978944 10.109831 10.189426 9.146400 7.884621 32 H 7.953400 8.405623 8.137989 7.374211 6.863389 33 H 9.106149 10.073643 10.139031 9.241094 8.182289 34 H 5.102328 5.998086 5.845658 4.729272 3.534896 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289115 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246783 9.039202 8.661638 7.387508 6.404974 42 H 11.923428 12.918990 12.744601 11.533591 10.414956 43 H 11.065215 12.224272 12.324732 11.274523 10.011885 44 H 7.094916 8.253658 8.566949 7.790844 6.554480 45 H 5.426260 6.526764 6.825527 6.107164 4.917446 46 H 6.440460 7.428090 7.307351 6.150502 4.919907 47 H 6.779513 7.936379 8.091958 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626023 5.614250 6.433245 7.194582 7.204490 33 H 3.176296 3.711915 4.125835 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514077 11.166314 10.527656 38 H 10.055268 10.628574 12.014137 12.850202 12.390112 39 H 8.143794 8.172687 9.454041 10.591831 10.577455 40 H 5.892819 6.116291 7.454049 8.466897 8.313150 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653338 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044017 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861267 8.764085 8.543515 5.214778 5.207965 37 H 9.150614 8.408803 9.278411 5.630682 6.818240 38 H 11.044609 9.160875 10.911478 7.021574 8.942624 39 H 9.440483 7.427970 9.520397 5.018691 8.083991 40 H 7.126379 6.498607 7.599706 2.751417 5.630537 41 H 3.369672 5.279331 4.275069 3.172779 4.523959 42 H 3.390752 7.975454 4.879343 6.933501 6.066877 43 H 2.136528 7.992430 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645167 2.555726 45 H 4.109714 4.603861 3.784601 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645037 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511967 48 H 3.061889 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322881 5.424657 42 H 11.096203 12.249353 13.921520 11.566315 9.484673 43 H 9.735219 11.177713 13.144229 11.542892 9.235251 44 H 6.029997 7.106925 9.060900 8.305996 6.113330 45 H 4.832899 5.529022 7.345026 6.678306 4.606742 46 H 5.806809 6.876037 8.452960 6.377223 4.041445 47 H 5.372149 6.964942 8.865016 7.546039 5.158695 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494477 6.390178 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525134690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000019 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2275 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2818 2697. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000037 0.000000798 0.000000415 2 9 0.000000347 0.000001138 0.000000684 3 9 -0.000000498 0.000000262 -0.000000165 4 8 -0.000000167 -0.000000071 -0.000000104 5 7 0.000000959 -0.000000286 0.000000488 6 7 0.000000520 -0.000000457 -0.000000049 7 7 0.000001363 -0.000000425 0.000000274 8 7 -0.000000194 0.000000081 -0.000000023 9 7 -0.000000420 -0.000002089 -0.000001209 10 6 0.000001024 -0.000000968 0.000000271 11 6 0.000000638 -0.000000360 0.000000518 12 6 0.000000670 0.000000343 0.000000361 13 6 -0.000000011 0.000000330 0.000000187 14 6 -0.000000200 0.000000670 0.000000154 15 6 -0.000000734 0.000000868 0.000000011 16 6 -0.000000103 0.000000436 0.000000239 17 6 -0.000000010 0.000000336 0.000000155 18 6 -0.000000079 0.000000021 -0.000000224 19 6 -0.000000286 -0.000001779 -0.000000933 20 6 -0.000000188 -0.000000457 -0.000000368 21 6 -0.000000021 -0.000000631 -0.000000283 22 6 -0.000000122 -0.000001033 -0.000000488 23 6 -0.000000284 -0.000001316 -0.000000804 24 6 -0.000000454 -0.000001145 -0.000000807 25 6 -0.000000435 -0.000000705 -0.000000576 26 6 -0.000000037 0.000000511 0.000000202 27 6 -0.000000278 0.000000300 0.000000043 28 6 -0.000000336 0.000000516 0.000000033 29 6 -0.000000149 0.000000876 0.000000319 30 6 0.000000033 0.000001097 0.000000593 31 6 0.000000096 0.000000914 0.000000459 32 1 0.000001150 -0.000001193 0.000000043 33 1 0.000000984 0.000000218 0.000000569 34 1 -0.000000176 -0.000000145 -0.000000185 35 1 -0.000000044 0.000000994 0.000000434 36 1 0.000000017 0.000000361 0.000000182 37 1 0.000000169 -0.000000446 -0.000000087 38 1 0.000000059 -0.000001176 -0.000000487 39 1 -0.000000622 -0.000001361 -0.000000981 40 1 -0.000000521 -0.000000616 -0.000000555 41 1 -0.000000384 -0.000000000 -0.000000196 42 1 -0.000000211 0.000001016 0.000000350 43 1 0.000000183 0.000001410 0.000000742 44 1 0.000000688 0.000000463 0.000000636 45 1 0.000000574 0.000000066 0.000000284 46 1 -0.000000855 0.000000547 -0.000000208 47 1 -0.000000857 0.000001079 0.000000032 48 1 -0.000000758 0.000001008 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000047 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= 2.64D-11 DEPred=-1.14D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-4.13802358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 -0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20480 -0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09002 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11671 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11664 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 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-0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 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 0.000032 0.000004 NO Predicted change in Energy=-1.723174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965502 7.979808 6.699717 2 9 0 -1.992311 10.817553 2.789944 3 9 0 2.392316 9.343740 -0.040621 4 8 0 1.083735 8.428029 4.481592 5 7 0 1.110686 11.215298 5.090259 6 7 0 2.126700 10.941876 5.936933 7 7 0 2.679320 12.653589 4.564460 8 7 0 -0.489483 7.380067 6.492420 9 7 0 3.766434 4.199201 11.971756 10 6 0 3.039819 11.829175 5.581831 11 6 0 1.457632 12.233489 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053060 9.196332 4.183065 14 6 0 -1.352620 8.344863 4.380031 15 6 0 -1.370235 7.119808 3.456188 16 6 0 -1.475519 7.895928 5.810566 17 6 0 -2.183676 7.277712 8.054572 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981153 4.681242 11.261767 20 6 0 0.123519 6.433294 8.681887 21 6 0 -0.110676 6.362346 10.063642 22 6 0 0.819952 5.786390 10.912732 23 6 0 2.016245 5.273116 10.389651 24 6 0 2.265809 5.345182 9.011987 25 6 0 1.325343 5.920549 8.171777 26 6 0 0.072411 9.645730 2.731194 27 6 0 1.188933 9.284079 1.975295 28 6 0 1.303894 9.708453 0.660222 29 6 0 0.340390 10.492294 0.044438 30 6 0 -0.778142 10.860163 0.785751 31 6 0 -0.891004 10.436042 2.100111 32 1 0 3.998013 11.886340 6.081057 33 1 0 0.798246 12.634414 3.524716 34 1 0 0.897257 7.979437 5.330463 35 1 0 -2.210779 8.980029 4.144367 36 1 0 -2.733870 7.070132 8.961167 37 1 0 -1.020769 6.775616 10.485737 38 1 0 0.630728 5.739002 11.979685 39 1 0 3.190701 4.948145 8.607406 40 1 0 1.513796 5.969412 7.105208 41 1 0 1.961267 8.671023 2.422523 42 1 0 0.463669 10.805036 -0.986295 43 1 0 -1.564410 11.471550 0.356839 44 1 0 -0.941918 11.087665 4.836913 45 1 0 -0.251067 10.115332 6.147006 46 1 0 -0.490840 6.496994 3.635824 47 1 0 -2.265885 6.520291 3.637775 48 1 0 -1.371862 7.427845 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928105 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447390 3.883072 5.609923 2.853080 0.000000 6 N 5.940219 5.185099 6.193202 3.086295 1.350518 7 N 7.633319 5.323915 5.678401 4.517534 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385840 9 N 9.349136 12.699268 13.139698 9.010128 10.180059 10 C 7.220192 5.842974 6.181311 4.074872 2.083277 11 C 6.595782 4.016536 5.282749 3.829001 1.345632 12 C 4.088693 3.015227 5.833949 2.422634 1.446395 13 C 4.036803 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715502 3.808435 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346921 9.525772 4.976484 5.928284 18 C 2.543190 6.359247 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180416 20 C 3.982807 7.642870 9.471023 4.747996 6.061506 21 C 4.699170 8.734763 10.828195 6.070662 7.055310 22 C 6.073734 9.959976 11.623382 6.957543 7.966101 23 C 6.764584 10.225696 11.202767 6.762264 8.013309 24 C 6.297179 9.316236 9.897180 5.605865 7.153497 25 C 4.981853 7.996975 8.961035 4.468031 6.129943 26 C 5.268148 2.374805 3.627136 2.359971 3.017738 27 C 6.424999 3.624294 2.348533 2.650549 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844376 3.617332 2.353043 4.949958 5.155230 30 C 6.932242 2.343675 3.610296 4.800115 4.714084 31 C 5.611862 1.354363 4.068912 3.688246 3.681710 32 H 8.008387 6.917927 6.820412 4.797000 3.125481 33 H 6.775824 3.409998 5.106978 4.323285 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251776 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040247 6.851784 37 H 4.423349 8.746793 11.359957 6.573368 7.305139 38 H 6.769944 10.822354 12.672217 7.978564 8.813873 39 H 7.122435 9.754816 9.733810 5.794070 7.481577 40 H 4.926482 7.376907 7.951148 3.621203 5.633989 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877832 4.504662 2.597954 5.994367 6.124660 43 H 7.374783 2.555546 4.510125 5.769686 5.443076 44 H 4.150145 2.316542 6.160254 3.362021 2.072115 45 H 3.497729 3.846415 6.772707 2.720716 2.044752 46 H 4.208340 4.651576 5.471087 2.631256 5.190632 47 H 3.463400 4.388635 6.572769 3.946068 5.962720 48 H 4.611383 3.467147 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454151 6.447354 0.000000 9 N 9.196275 11.292764 7.632421 0.000000 10 C 1.321811 1.358183 5.751496 9.978758 0.000000 11 C 2.203508 1.322465 5.677490 11.358525 2.087324 12 C 2.435165 3.603377 3.376508 10.048968 3.474086 13 C 3.297625 4.423120 2.970253 10.011171 4.295848 14 C 4.612384 5.903870 2.477503 10.051144 5.733958 15 C 5.743767 6.946215 3.172092 10.364855 6.793017 16 C 4.719084 6.438230 1.305107 8.894050 5.992582 17 C 6.040682 8.045475 2.306748 7.760501 7.356301 18 C 5.254923 7.380235 1.378678 6.862404 6.562650 19 C 8.263140 10.416494 6.486574 1.163234 9.130064 20 C 5.645779 7.885265 2.462908 5.393073 6.872459 21 C 6.558023 8.809360 3.732676 4.832399 7.739410 22 C 7.283214 9.535001 4.877867 3.510335 8.358324 23 C 7.209282 9.425705 5.089825 2.592202 8.194190 24 C 6.387354 8.565297 4.252130 3.510752 7.376126 25 C 5.554316 7.757566 2.871241 4.833405 6.675262 26 C 4.022047 4.382243 4.426712 11.344535 4.658226 27 C 4.395711 4.503179 5.181386 11.507768 4.786480 28 C 5.481061 5.080226 6.530860 12.820560 5.633217 29 C 6.173696 5.529230 7.207712 13.914083 6.303720 30 C 5.914344 5.426699 6.690327 13.789427 6.206303 31 C 4.907506 4.872140 5.365872 12.571367 5.432731 32 H 2.101094 2.151207 6.372859 9.687417 1.081956 33 H 3.232378 2.149389 6.170387 12.301034 3.147187 34 H 3.264259 5.060653 1.905895 8.162667 4.412963 35 H 5.086832 6.130627 3.322061 10.947667 6.144324 36 H 6.910972 8.933569 3.350827 7.717502 8.209988 37 H 6.925020 9.127034 4.073599 5.635910 8.128662 38 H 8.113118 10.343781 5.835927 3.493380 9.155679 39 H 6.647431 8.716697 4.891949 3.494457 7.518341 40 H 5.144504 7.245142 2.525586 5.647239 6.243897 41 H 4.187507 4.578682 4.923089 10.697834 4.595478 42 H 7.121481 6.255969 8.280706 14.914972 7.129214 43 H 6.711356 6.091841 7.452588 14.704124 6.973332 44 H 3.263084 3.954708 4.085545 10.978410 4.118128 45 H 2.526080 4.187406 2.767278 9.223266 3.753214 46 H 5.648327 6.986841 2.989977 9.638049 6.684658 47 H 6.643143 7.932915 3.470421 10.546638 7.753329 48 H 6.086304 6.954972 4.179110 11.326755 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214764 4.789606 4.817592 3.915573 4.672447 18 C 6.681892 4.387865 4.269909 3.670713 4.346585 19 C 10.396046 8.971870 8.927514 8.919753 9.263275 20 C 7.401559 5.369090 5.282514 4.933462 5.478188 21 C 8.388077 6.412012 6.528091 6.146236 6.768950 22 C 9.270451 7.492076 7.594621 7.344524 7.885112 23 C 9.277119 7.683343 7.628588 7.543236 7.934194 24 C 8.395046 6.839662 6.597499 6.598948 6.872919 25 C 7.416387 5.641221 5.342337 5.236995 5.562477 26 C 3.319585 2.518513 1.525002 2.538038 2.997854 27 C 3.753810 3.588187 2.534659 3.622758 3.664213 28 C 4.417593 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090299 4.354601 5.125925 5.093126 30 C 4.371147 4.400294 3.851730 4.424434 4.633796 31 C 3.675131 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638134 7.643811 33 H 1.081053 2.858480 3.602577 4.874222 5.926035 34 H 4.417094 2.666544 1.923657 2.469575 3.064864 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131766 5.747496 5.876881 4.951727 5.671575 37 H 8.626700 6.565173 6.820557 6.312868 7.046642 38 H 10.105438 8.352822 8.556166 8.275199 8.863435 39 H 8.648168 7.296779 6.938578 7.074613 7.214798 40 H 6.871213 5.155246 4.626767 4.613642 4.791283 41 H 4.049895 3.829037 2.726348 3.862650 3.817543 42 H 5.548068 6.138614 5.438495 6.176473 6.056382 43 H 5.011831 5.081148 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810762 4.223002 45 H 3.299290 1.091271 2.177346 2.733163 4.179259 46 H 6.092715 4.227578 2.788825 2.170513 1.092475 47 H 6.849814 4.710395 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432949 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764153 2.486931 3.718283 1.402677 26 C 3.865285 6.247863 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549788 10.518399 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553128 12.906216 9.546101 30 C 5.875525 8.224673 7.967878 12.730212 9.097205 31 C 4.534458 6.863064 6.616156 11.491182 7.769879 32 H 6.779093 7.959113 7.076868 8.932367 7.177167 33 H 5.731350 7.622710 7.225770 11.308404 8.093551 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741353 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634032 2.675963 3.408639 40 H 3.784648 4.035374 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521972 8.787882 8.672033 13.626734 9.876212 44 H 3.379337 5.139166 5.008485 9.884912 6.130428 45 H 2.556997 3.927578 3.540479 8.132488 4.485905 46 H 2.766967 4.795889 4.187358 8.573605 5.083724 47 H 2.690367 4.482025 4.395353 9.436036 5.582105 48 H 3.436368 5.706800 5.403095 10.241348 6.526056 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036101 9.076943 9.030515 7.921746 6.711688 27 C 8.697520 9.604570 9.358080 8.135699 7.051832 28 C 10.080761 10.987755 10.716411 9.471821 8.412618 29 C 10.846398 11.853072 11.707764 10.517458 9.376813 30 C 10.332237 11.439093 11.456815 10.361063 9.131146 31 C 8.978960 10.109843 10.189424 9.146384 7.884605 32 H 7.953415 8.405626 8.137943 7.374118 6.863304 33 H 9.106181 10.073664 10.139012 9.241039 8.182237 34 H 5.102342 5.998097 5.845656 4.729255 3.534875 35 H 6.804447 8.074369 8.403125 7.546236 6.171273 36 H 2.932159 4.252793 5.275739 5.289123 4.292073 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246795 9.039212 8.661635 7.387489 6.404953 42 H 11.923442 12.919002 12.744598 11.533575 10.414940 43 H 11.065230 12.224284 12.324731 11.274509 10.011870 44 H 7.094948 8.253683 8.566949 7.790819 6.554455 45 H 5.426292 6.526789 6.825526 6.107136 4.917416 46 H 6.440458 7.428091 7.307361 6.150521 4.919927 47 H 6.779501 7.936373 8.091966 7.127362 5.814962 48 H 7.831839 8.934887 8.934875 7.822107 6.539895 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626034 5.614265 6.433267 7.194605 7.204510 33 H 3.176278 3.711884 4.125803 4.112255 3.624210 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340596 9.143457 10.514103 11.166341 10.527684 38 H 10.055289 10.628593 12.014156 12.850222 12.390132 39 H 8.143765 8.172656 9.454011 10.591803 10.577428 40 H 5.892784 6.116254 7.454015 8.466866 8.313121 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324176 3.653332 4.731675 5.436121 5.219455 47 H 4.007230 4.726323 5.636801 5.956638 5.402028 48 H 2.666369 3.192232 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044003 4.993930 0.000000 35 H 2.835623 7.123658 4.774173 3.473888 0.000000 36 H 7.861272 8.764082 8.543541 5.214780 5.207965 37 H 9.150644 8.408857 9.278478 5.630707 6.818250 38 H 11.044629 9.160905 10.911520 7.021591 8.942630 39 H 9.440456 7.427836 9.520311 5.018662 8.083984 40 H 7.126348 6.498481 7.599618 2.751371 5.630529 41 H 3.369672 5.279343 4.275034 3.172778 4.523959 42 H 3.390752 7.975480 4.879322 6.933501 6.066879 43 H 2.136528 7.992451 4.119446 6.556798 4.579393 44 H 2.813768 5.156423 2.672540 3.645167 2.555730 45 H 4.109712 4.603857 3.784606 2.558797 3.023234 46 H 4.246721 7.427921 6.272321 2.645043 3.063049 47 H 4.425812 8.602356 6.839896 3.872953 2.511969 48 H 3.061886 7.887111 5.750236 3.741000 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312092 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303056 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959176 2.472164 0.000000 41 H 8.207376 8.803438 10.084960 7.322848 5.424617 42 H 11.096205 12.249380 13.921539 11.566286 9.484643 43 H 9.735224 11.177743 13.144249 11.542866 9.235224 44 H 6.030019 7.106982 9.060938 8.305954 6.113281 45 H 4.832914 5.529081 7.345064 6.678260 4.606685 46 H 5.806802 6.876029 8.452957 6.377249 4.041477 47 H 5.372136 6.964919 8.865001 7.546072 5.158735 48 H 6.702953 8.111822 9.923883 8.087085 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771736 0.000000 46 H 3.494471 6.390172 6.053966 4.766586 4.410884 47 H 4.896049 6.869609 5.980934 4.904256 4.824941 48 H 3.557451 5.127817 4.538181 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528762939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000022 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2423 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2844. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2460 1408. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000013 0.000000810 0.000000308 2 9 0.000000284 0.000001146 0.000000721 3 9 -0.000000546 0.000000293 -0.000000146 4 8 -0.000000174 -0.000000063 -0.000000141 5 7 0.000000671 -0.000000063 0.000000216 6 7 0.000001006 -0.000000760 0.000000246 7 7 0.000000918 -0.000000629 0.000000385 8 7 -0.000000310 0.000000095 -0.000000087 9 7 -0.000000412 -0.000002090 -0.000001197 10 6 0.000001013 -0.000000773 0.000000129 11 6 0.000001187 0.000000002 0.000000398 12 6 0.000000394 0.000000067 0.000000412 13 6 0.000000057 0.000000327 0.000000115 14 6 -0.000000218 0.000000734 0.000000245 15 6 -0.000000658 0.000000805 0.000000006 16 6 -0.000000030 0.000000507 0.000000060 17 6 0.000000003 0.000000316 0.000000184 18 6 -0.000000134 -0.000000039 0.000000007 19 6 -0.000000274 -0.000001813 -0.000000931 20 6 -0.000000182 -0.000000481 -0.000000213 21 6 0.000000008 -0.000000597 -0.000000356 22 6 -0.000000072 -0.000001016 -0.000000524 23 6 -0.000000384 -0.000001262 -0.000000794 24 6 -0.000000470 -0.000001175 -0.000000857 25 6 -0.000000420 -0.000000769 -0.000000532 26 6 -0.000000055 0.000000543 0.000000252 27 6 -0.000000251 0.000000331 -0.000000028 28 6 -0.000000273 0.000000448 0.000000106 29 6 -0.000000184 0.000000903 0.000000314 30 6 0.000000071 0.000001110 0.000000467 31 6 0.000000151 0.000000901 0.000000532 32 1 0.000001068 -0.000001210 0.000000024 33 1 0.000000975 0.000000133 0.000000642 34 1 -0.000000184 -0.000000155 -0.000000149 35 1 -0.000000060 0.000000973 0.000000426 36 1 0.000000090 0.000000350 0.000000203 37 1 0.000000186 -0.000000378 -0.000000100 38 1 0.000000094 -0.000001143 -0.000000489 39 1 -0.000000644 -0.000001406 -0.000000972 40 1 -0.000000562 -0.000000635 -0.000000606 41 1 -0.000000370 0.000000009 -0.000000221 42 1 -0.000000210 0.000001011 0.000000358 43 1 0.000000173 0.000001407 0.000000754 44 1 0.000000685 0.000000508 0.000000544 45 1 0.000000576 0.000000061 0.000000398 46 1 -0.000000889 0.000000549 -0.000000226 47 1 -0.000000872 0.000001091 0.000000045 48 1 -0.000000759 0.000001027 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000045 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 3.09D-11 DEPred=-1.72D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.38104773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.907556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392330 9.343756 -0.040614 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653627 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039804 11.829202 5.581819 11 6 0 1.457598 12.233515 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277722 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362395 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265779 5.345116 9.011978 25 6 0 1.325317 5.920490 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436038 2.100112 32 1 0 3.998002 11.886373 6.081036 33 1 0 0.798199 12.634442 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020721 6.775711 10.485748 38 1 0 0.630770 5.739085 11.979697 39 1 0 3.190649 4.948034 8.607393 40 1 0 1.513750 5.969315 7.105195 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251066 10.115326 6.147009 46 1 0 -0.490823 6.496988 3.635827 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678410 4.517554 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010133 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016523 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359242 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957531 7.966082 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316251 9.897200 5.605886 7.153551 25 C 4.981850 7.996990 8.961055 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107016 4.323310 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746760 11.359932 6.573338 7.305078 38 H 6.769947 10.822332 12.672198 7.978543 8.813834 39 H 7.122432 9.754842 9.733843 5.794105 7.481660 40 H 4.926475 7.376936 7.951185 3.621252 5.634081 41 H 6.560886 4.513688 2.589484 2.251417 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196309 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477503 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558002 8.809334 3.732672 4.832399 7.739390 22 C 7.283202 9.534988 4.877864 3.510335 8.358315 23 C 7.209310 9.425741 5.089825 2.592202 8.194230 24 C 6.387423 8.565378 4.252133 3.510752 7.376211 25 C 5.554385 7.757642 2.871245 4.833405 6.675343 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395692 4.503188 5.181388 11.507773 4.786469 28 C 5.481039 5.080230 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914088 6.303701 30 C 5.914328 5.426688 6.690327 13.789432 6.206286 31 C 4.907492 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209986 37 H 6.924965 9.126967 4.073590 5.635911 8.128601 38 H 8.113084 10.343741 5.835922 3.493380 9.155644 39 H 6.647532 8.716819 4.891954 3.494457 7.518466 40 H 5.144613 7.245261 2.525594 5.647240 6.244021 41 H 4.187489 4.578698 4.923092 10.697840 4.595472 42 H 7.121460 6.255962 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704128 6.973313 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986856 2.989971 9.638037 6.684664 47 H 6.643143 7.932922 3.470416 10.546627 7.753332 48 H 6.086296 6.954978 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919752 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388047 6.411982 6.528074 6.146231 6.768953 22 C 9.270432 7.492053 7.594608 7.344519 7.885112 23 C 9.277144 7.683347 7.628590 7.543234 7.934186 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416449 5.641253 5.342358 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926047 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105396 8.352785 8.556144 8.275192 8.863440 39 H 8.648268 7.296830 6.938610 7.074619 7.214778 40 H 6.871315 5.155307 4.626807 4.613649 4.791259 41 H 4.049917 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959120 7.076886 8.932424 7.177196 33 H 5.731346 7.622689 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379327 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582103 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707767 10.517476 9.376831 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978943 10.109830 10.189426 9.146401 7.884622 32 H 7.953400 8.405623 8.137992 7.374216 6.863394 33 H 9.106147 10.073641 10.139032 9.241097 8.182292 34 H 5.102327 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404975 42 H 11.923428 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324732 11.274524 10.011886 44 H 7.094914 8.253657 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440460 7.428090 7.307351 6.150501 4.919907 47 H 6.779513 7.936380 8.091958 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204489 33 H 3.176298 3.711917 4.125837 4.112278 3.624219 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766437 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340565 9.143429 10.514075 11.166312 10.527654 38 H 10.055267 10.628573 12.014137 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577457 40 H 5.892821 6.116293 7.454051 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993952 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764087 8.543514 5.214778 5.207965 37 H 9.150612 8.408801 9.278407 5.630681 6.818239 38 H 11.044607 9.160874 10.911475 7.021573 8.942623 39 H 9.440485 7.427977 9.520402 5.018693 8.083992 40 H 7.126381 6.498614 7.599710 2.751419 5.630538 41 H 3.369672 5.279330 4.275071 3.172779 4.523959 42 H 3.390752 7.975452 4.879345 6.933502 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750251 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312115 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803413 10.084942 7.322884 5.424660 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542894 9.235253 44 H 6.029997 7.106922 9.060898 8.305998 6.113332 45 H 4.832899 5.529019 7.345024 6.678308 4.606745 46 H 5.806809 6.876037 8.452961 6.377222 4.041444 47 H 5.372149 6.964944 8.865017 7.546038 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524726378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000023 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3123 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1110 586. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000071 0.000000769 0.000000451 2 9 0.000000345 0.000001137 0.000000688 3 9 -0.000000505 0.000000264 -0.000000154 4 8 -0.000000127 -0.000000079 -0.000000112 5 7 0.000000736 -0.000000343 0.000000419 6 7 0.000000685 -0.000000524 0.000000141 7 7 0.000001314 -0.000000630 0.000000441 8 7 -0.000000072 0.000000080 -0.000000124 9 7 -0.000000395 -0.000002105 -0.000001186 10 6 0.000001039 -0.000000739 0.000000043 11 6 0.000000870 -0.000000160 0.000000467 12 6 0.000000606 0.000000277 0.000000333 13 6 -0.000000034 0.000000287 0.000000213 14 6 -0.000000190 0.000000653 0.000000188 15 6 -0.000000753 0.000000884 0.000000018 16 6 -0.000000267 0.000000485 0.000000201 17 6 -0.000000078 0.000000368 0.000000110 18 6 -0.000000165 0.000000000 -0.000000085 19 6 -0.000000410 -0.000001699 -0.000001045 20 6 -0.000000160 -0.000000458 -0.000000383 21 6 -0.000000036 -0.000000632 -0.000000235 22 6 -0.000000071 -0.000001054 -0.000000502 23 6 -0.000000214 -0.000001363 -0.000000747 24 6 -0.000000444 -0.000001163 -0.000000727 25 6 -0.000000404 -0.000000711 -0.000000600 26 6 -0.000000036 0.000000519 0.000000201 27 6 -0.000000237 0.000000287 0.000000013 28 6 -0.000000355 0.000000540 0.000000005 29 6 -0.000000137 0.000000861 0.000000339 30 6 0.000000052 0.000001088 0.000000589 31 6 0.000000055 0.000000951 0.000000426 32 1 0.000001093 -0.000001229 0.000000040 33 1 0.000000943 0.000000211 0.000000564 34 1 -0.000000187 -0.000000145 -0.000000176 35 1 -0.000000029 0.000000996 0.000000436 36 1 0.000000024 0.000000366 0.000000168 37 1 0.000000175 -0.000000437 -0.000000091 38 1 0.000000055 -0.000001159 -0.000000499 39 1 -0.000000642 -0.000001364 -0.000000993 40 1 -0.000000526 -0.000000626 -0.000000569 41 1 -0.000000386 -0.000000003 -0.000000183 42 1 -0.000000213 0.000001016 0.000000357 43 1 0.000000184 0.000001408 0.000000744 44 1 0.000000688 0.000000481 0.000000641 45 1 0.000000584 0.000000064 0.000000310 46 1 -0.000000843 0.000000543 -0.000000206 47 1 -0.000000846 0.000001082 0.000000028 48 1 -0.000000756 0.000001006 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000033 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -5.14D-11 DEPred=-1.91D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.10598926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 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0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.819281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979810 6.699716 2 9 0 -1.992312 10.817550 2.789943 3 9 0 2.392321 9.343746 -0.040618 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110682 11.215299 5.090259 6 7 0 2.126699 10.941879 5.936930 7 7 0 2.679309 12.653599 4.564462 8 7 0 -0.489483 7.380064 6.492419 9 7 0 3.766432 4.199195 11.971755 10 6 0 3.039814 11.829182 5.581829 11 6 0 1.457622 12.233496 4.281783 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352618 8.344860 4.380030 15 6 0 -1.370231 7.119805 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183674 7.277715 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110667 6.362363 10.063643 22 6 0 0.819960 5.786405 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265800 5.345161 9.011983 25 6 0 1.325334 5.920529 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303898 9.708457 0.660224 29 6 0 0.340393 10.492296 0.044440 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998009 11.886348 6.081053 33 1 0 0.798233 12.634422 3.524723 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980025 4.144365 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020753 6.775648 10.485741 38 1 0 0.630743 5.739031 11.979689 39 1 0 3.190684 4.948109 8.607401 40 1 0 1.513780 5.969380 7.105203 41 1 0 1.961271 8.671027 2.422525 42 1 0 0.463673 10.805039 -0.986293 43 1 0 -1.564408 11.471549 0.356839 44 1 0 -0.941922 11.087661 4.836914 45 1 0 -0.251068 10.115330 6.147007 46 1 0 -0.490835 6.496992 3.635824 47 1 0 -2.265880 6.520287 3.637772 48 1 0 -1.371857 7.427842 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447385 3.883070 5.609921 2.853082 0.000000 6 N 5.940218 5.185097 6.193195 3.086295 1.350518 7 N 7.633314 5.323912 5.678403 4.517539 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010129 10.180064 10 C 7.220190 5.842972 6.181306 4.074874 2.083277 11 C 6.595776 4.016533 5.282752 3.829007 1.345632 12 C 4.088688 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715505 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928281 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180421 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734758 10.828190 6.070656 7.055299 22 C 6.073735 9.959971 11.623378 6.957538 7.966092 23 C 6.764584 10.225696 11.202767 6.762264 8.013312 24 C 6.297178 9.316240 9.897185 5.605871 7.153513 25 C 4.981852 7.996980 8.961041 4.468038 6.129959 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008386 6.917924 6.820404 4.797002 3.125481 33 H 6.775816 3.409995 5.106987 4.323291 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605625 6.040246 6.851779 37 H 4.423350 8.746782 11.359948 6.573358 7.305117 38 H 6.769945 10.822347 12.672210 7.978556 8.813858 39 H 7.122434 9.754824 9.733819 5.794080 7.481602 40 H 4.926479 7.376917 7.951160 3.621219 5.634018 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316543 6.160255 3.362021 2.072115 45 H 3.497724 3.846417 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463405 4.388635 6.572771 3.946067 5.962720 48 H 4.611386 3.467147 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447359 0.000000 9 N 9.196283 11.292775 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978769 0.000000 11 C 2.203508 1.322465 5.677493 11.358532 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743767 6.946217 3.172091 10.364852 6.793018 16 C 4.719085 6.438231 1.305107 8.894050 5.992583 17 C 6.040681 8.045471 2.306748 7.760500 7.356300 18 C 5.254925 7.380236 1.378678 6.862404 6.562652 19 C 8.263147 10.416504 6.486574 1.163234 9.130074 20 C 5.645783 7.885269 2.462908 5.393073 6.872464 21 C 6.558013 8.809348 3.732675 4.832399 7.739400 22 C 7.283207 9.534993 4.877866 3.510335 8.358317 23 C 7.209288 9.425713 5.089825 2.592202 8.194199 24 C 6.387375 8.565320 4.252131 3.510752 7.376150 25 C 5.554337 7.757588 2.871243 4.833405 6.675286 26 C 4.022043 4.382243 4.426712 11.344535 4.658224 27 C 4.395705 4.503181 5.181386 11.507768 4.786477 28 C 5.481055 5.080226 6.530860 12.820560 5.633212 29 C 6.173690 5.529228 7.207712 13.914083 6.303714 30 C 5.914340 5.426696 6.690327 13.789427 6.206298 31 C 4.907502 4.872138 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372864 9.687431 1.081956 33 H 3.232378 2.149390 6.170389 12.301041 3.147187 34 H 3.264261 5.060659 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209985 37 H 6.924999 9.127010 4.073596 5.635910 8.128639 38 H 8.113103 10.343764 5.835925 3.493380 9.155664 39 H 6.647462 8.716733 4.891950 3.494457 7.518379 40 H 5.144539 7.245179 2.525588 5.647239 6.243936 41 H 4.187502 4.578685 4.923090 10.697834 4.595476 42 H 7.121475 6.255966 8.280706 14.914972 7.129208 43 H 6.711352 6.091837 7.452587 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223266 3.753215 46 H 5.648326 6.986845 2.989975 9.638046 6.684660 47 H 6.643143 7.932917 3.470420 10.546635 7.753330 48 H 6.086302 6.954974 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672449 18 C 6.681891 4.387863 4.269908 3.670713 4.346586 19 C 10.396053 8.971871 8.927514 8.919752 9.263272 20 C 7.401561 5.369089 5.282514 4.933461 5.478187 21 C 8.388066 6.412001 6.528085 6.146234 6.768952 22 C 9.270442 7.492067 7.594616 7.344522 7.885112 23 C 9.277125 7.683343 7.628588 7.543235 7.934192 24 C 8.395064 6.839671 6.597504 6.598949 6.872915 25 C 7.416406 5.641231 5.342344 5.236996 5.562472 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655050 29 C 4.715407 5.090299 4.354601 5.125926 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638134 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417100 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131760 5.747490 5.876879 4.951727 5.671578 37 H 8.626676 6.565154 6.820546 6.312865 7.046645 38 H 10.105422 8.352809 8.556158 8.275196 8.863437 39 H 8.648199 7.296795 6.938588 7.074615 7.214792 40 H 6.871245 5.155266 4.626780 4.613644 4.791276 41 H 4.049900 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883201 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534457 6.863063 6.616155 11.491182 7.769879 32 H 6.779095 7.959113 7.076871 8.932380 7.177174 33 H 5.731349 7.622704 7.225768 11.308409 8.093552 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741356 2.729880 4.583013 2.163436 38 H 6.866340 5.069026 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784649 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672033 13.626734 9.876211 44 H 3.379334 5.139160 5.008481 9.884912 6.130426 45 H 2.556996 3.927573 3.540476 8.132488 4.485903 46 H 2.766967 4.795891 4.187358 8.573602 5.083723 47 H 2.690368 4.482029 4.395354 9.436033 5.582105 48 H 3.436368 5.706802 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030515 7.921752 6.711694 27 C 8.697515 9.604565 9.358080 8.135705 7.051838 28 C 10.080756 10.987750 10.716411 9.471826 8.412624 29 C 10.846393 11.853068 11.707764 10.517463 9.376818 30 C 10.332232 11.439088 11.456815 10.361068 9.131151 31 C 8.978954 10.109838 10.189424 9.146389 7.884610 32 H 7.953406 8.405620 8.137954 7.374147 6.863330 33 H 9.106169 10.073655 10.139017 9.241055 8.182253 34 H 5.102336 5.998092 5.845656 4.729260 3.534882 35 H 6.804446 8.074367 8.403125 7.546237 6.171274 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661635 7.387495 6.404959 42 H 11.923437 12.918997 12.744598 11.533580 10.414945 43 H 11.065225 12.224279 12.324731 11.274513 10.011875 44 H 7.094937 8.253674 8.566948 7.790827 6.554463 45 H 5.426280 6.526779 6.825525 6.107145 4.917426 46 H 6.440459 7.428091 7.307359 6.150515 4.919921 47 H 6.779506 7.936376 8.091964 7.127355 5.814955 48 H 7.831840 8.934887 8.934873 7.822103 6.539891 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614260 6.433260 7.194598 7.204504 33 H 3.176283 3.711893 4.125812 4.112261 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340585 9.143447 10.514093 11.166331 10.527674 38 H 10.055281 10.628585 12.014149 12.850214 12.390125 39 H 8.143774 8.172666 9.454020 10.591812 10.577437 40 H 5.892796 6.116266 7.454027 8.466876 8.313131 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653334 4.731678 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044007 4.993936 0.000000 35 H 2.835623 7.123658 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543532 5.214779 5.207965 37 H 9.150633 8.408835 9.278454 5.630698 6.818247 38 H 11.044621 9.160889 10.911504 7.021584 8.942627 39 H 9.440465 7.427878 9.520339 5.018672 8.083986 40 H 7.126359 6.498522 7.599647 2.751386 5.630532 41 H 3.369672 5.279339 4.275044 3.172778 4.523959 42 H 3.390752 7.975472 4.879328 6.933501 6.066879 43 H 2.136528 7.992445 4.119446 6.556798 4.579393 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023236 46 H 4.246722 7.427922 6.272327 2.645041 3.063049 47 H 4.425812 8.602357 6.839898 3.872952 2.511968 48 H 3.061887 7.887109 5.750240 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312100 0.000000 38 H 4.712102 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803429 10.084953 7.322859 5.424630 42 H 11.096205 12.249370 13.921531 11.566296 9.484653 43 H 9.735223 11.177732 13.144242 11.542874 9.235233 44 H 6.030012 7.106962 9.060924 8.305968 6.113298 45 H 4.832909 5.529060 7.345050 6.678276 4.606705 46 H 5.806805 6.876032 8.452959 6.377241 4.041466 47 H 5.372141 6.964928 8.865008 7.546062 5.158722 48 H 6.702956 8.111824 9.923884 8.087080 5.702594 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390174 6.053967 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904255 4.824942 48 H 3.557452 5.127819 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528116075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000014 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1332 709. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000021 0.000000816 0.000000316 2 9 0.000000310 0.000001138 0.000000708 3 9 -0.000000530 0.000000284 -0.000000153 4 8 -0.000000196 -0.000000058 -0.000000120 5 7 0.000000792 0.000000007 0.000000228 6 7 0.000000913 -0.000000743 0.000000214 7 7 0.000000909 -0.000000548 0.000000272 8 7 -0.000000260 0.000000062 -0.000000012 9 7 -0.000000380 -0.000002115 -0.000001168 10 6 0.000000999 -0.000000890 0.000000224 11 6 0.000001040 -0.000000091 0.000000397 12 6 0.000000465 0.000000113 0.000000396 13 6 0.000000072 0.000000338 0.000000134 14 6 -0.000000206 0.000000697 0.000000220 15 6 -0.000000679 0.000000818 -0.000000001 16 6 -0.000000113 0.000000523 0.000000106 17 6 0.000000056 0.000000324 0.000000144 18 6 -0.000000107 -0.000000043 -0.000000026 19 6 -0.000000349 -0.000001756 -0.000001001 20 6 -0.000000201 -0.000000455 -0.000000284 21 6 0.000000020 -0.000000608 -0.000000329 22 6 -0.000000053 -0.000001024 -0.000000525 23 6 -0.000000346 -0.000001284 -0.000000777 24 6 -0.000000482 -0.000001169 -0.000000821 25 6 -0.000000410 -0.000000770 -0.000000529 26 6 -0.000000042 0.000000532 0.000000227 27 6 -0.000000265 0.000000326 -0.000000003 28 6 -0.000000288 0.000000462 0.000000093 29 6 -0.000000175 0.000000895 0.000000309 30 6 0.000000055 0.000001109 0.000000505 31 6 0.000000135 0.000000906 0.000000522 32 1 0.000001123 -0.000001204 0.000000051 33 1 0.000001009 0.000000139 0.000000665 34 1 -0.000000185 -0.000000146 -0.000000167 35 1 -0.000000054 0.000000981 0.000000427 36 1 0.000000061 0.000000347 0.000000213 37 1 0.000000171 -0.000000390 -0.000000099 38 1 0.000000080 -0.000001147 -0.000000502 39 1 -0.000000650 -0.000001391 -0.000000979 40 1 -0.000000554 -0.000000632 -0.000000593 41 1 -0.000000382 0.000000012 -0.000000216 42 1 -0.000000211 0.000001015 0.000000352 43 1 0.000000174 0.000001409 0.000000748 44 1 0.000000691 0.000000492 0.000000572 45 1 0.000000574 0.000000067 0.000000371 46 1 -0.000000882 0.000000551 -0.000000222 47 1 -0.000000868 0.000001085 0.000000040 48 1 -0.000000759 0.000001019 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000032 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= 1.46D-11 DEPred=-8.82D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.91814494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 -0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00001 0.00001 2.58366 D16 0.54527 0.00000 0.00000 0.00001 0.00001 0.54528 D17 1.55609 0.00000 0.00000 0.00001 0.00001 1.55611 D18 -0.59004 0.00000 0.00000 0.00001 0.00001 -0.59003 D19 -2.62842 0.00000 0.00000 0.00001 0.00001 -2.62841 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 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-0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.186541D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653627 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039805 11.829202 5.581818 11 6 0 1.457598 12.233515 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819973 5.786431 10.912739 23 6 0 2.016239 5.273100 10.389650 24 6 0 2.265780 5.345117 9.011978 25 6 0 1.325318 5.920491 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081036 33 1 0 0.798199 12.634442 3.524738 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020722 6.775709 10.485747 38 1 0 0.630769 5.739083 11.979697 39 1 0 3.190650 4.948036 8.607393 40 1 0 1.513751 5.969317 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147009 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853086 0.000000 6 N 5.940216 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016523 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070647 7.055283 22 C 6.073735 9.959962 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468054 6.129996 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107015 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746761 11.359933 6.573339 7.305080 38 H 6.769947 10.822333 12.672199 7.978544 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481659 40 H 4.926476 7.376936 7.951184 3.621251 5.634079 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316543 6.160257 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572773 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196309 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358559 2.087324 12 C 2.435166 3.603377 3.376509 10.048977 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387423 8.565378 4.252132 3.510752 7.376210 25 C 5.554385 7.757641 2.871245 4.833405 6.675342 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395692 4.503187 5.181388 11.507773 4.786469 28 C 5.481039 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914087 6.303701 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209985 37 H 6.924966 9.126969 4.073590 5.635911 8.128604 38 H 8.113086 10.343743 5.835922 3.493380 9.155646 39 H 6.647531 8.716817 4.891954 3.494457 7.518464 40 H 5.144611 7.245259 2.525594 5.647240 6.244019 41 H 4.187489 4.578697 4.923092 10.697840 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129193 43 H 6.711341 6.091825 7.452587 14.704127 6.973313 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684664 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277144 7.683348 7.628590 7.543234 7.934186 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416449 5.641253 5.342358 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626634 6.565118 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648266 7.296829 6.938609 7.074619 7.214778 40 H 6.871313 5.155306 4.626806 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076886 8.932424 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707767 10.517475 9.376830 30 C 10.332222 11.439081 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884622 32 H 7.953401 8.405624 8.137992 7.374215 6.863393 33 H 9.106148 10.073642 10.139032 9.241096 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246783 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790844 6.554480 45 H 5.426259 6.526763 6.825527 6.107165 4.917447 46 H 6.440460 7.428090 7.307351 6.150501 4.919907 47 H 6.779513 7.936380 8.091957 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204489 33 H 3.176297 3.711917 4.125836 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143430 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454043 10.591833 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543514 5.214778 5.207965 37 H 9.150613 8.408803 9.278409 5.630681 6.818240 38 H 11.044608 9.160875 10.911477 7.021574 8.942624 39 H 9.440484 7.427975 9.520401 5.018692 8.083992 40 H 7.126380 6.498612 7.599709 2.751418 5.630537 41 H 3.369672 5.279330 4.275070 3.172779 4.523959 42 H 3.390752 7.975452 4.879344 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803413 10.084942 7.322883 5.424659 42 H 11.096203 12.249353 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144228 11.542893 9.235252 44 H 6.029997 7.106923 9.060899 8.305998 6.113331 45 H 4.832899 5.529021 7.345025 6.678307 4.606744 46 H 5.806809 6.876037 8.452960 6.377222 4.041444 47 H 5.372149 6.964943 8.865016 7.546038 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127821 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524909287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3102 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 726. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000069 0.000000771 0.000000427 2 9 0.000000335 0.000001142 0.000000689 3 9 -0.000000510 0.000000268 -0.000000155 4 8 -0.000000138 -0.000000075 -0.000000118 5 7 0.000000703 -0.000000328 0.000000408 6 7 0.000000711 -0.000000520 0.000000109 7 7 0.000001309 -0.000000590 0.000000419 8 7 -0.000000119 0.000000088 -0.000000129 9 7 -0.000000402 -0.000002099 -0.000001192 10 6 0.000001034 -0.000000768 0.000000081 11 6 0.000000913 -0.000000187 0.000000496 12 6 0.000000592 0.000000249 0.000000348 13 6 -0.000000020 0.000000315 0.000000193 14 6 -0.000000201 0.000000666 0.000000196 15 6 -0.000000734 0.000000873 0.000000020 16 6 -0.000000234 0.000000481 0.000000173 17 6 -0.000000071 0.000000356 0.000000139 18 6 -0.000000157 -0.000000002 -0.000000079 19 6 -0.000000379 -0.000001722 -0.000001019 20 6 -0.000000165 -0.000000464 -0.000000356 21 6 -0.000000032 -0.000000627 -0.000000255 22 6 -0.000000078 -0.000001047 -0.000000505 23 6 -0.000000232 -0.000001351 -0.000000746 24 6 -0.000000451 -0.000001163 -0.000000754 25 6 -0.000000412 -0.000000716 -0.000000592 26 6 -0.000000032 0.000000516 0.000000207 27 6 -0.000000250 0.000000296 0.000000014 28 6 -0.000000342 0.000000522 0.000000021 29 6 -0.000000142 0.000000867 0.000000332 30 6 0.000000047 0.000001093 0.000000575 31 6 0.000000074 0.000000939 0.000000446 32 1 0.000001083 -0.000001219 0.000000026 33 1 0.000000943 0.000000208 0.000000563 34 1 -0.000000178 -0.000000153 -0.000000168 35 1 -0.000000033 0.000000989 0.000000436 36 1 0.000000035 0.000000365 0.000000172 37 1 0.000000177 -0.000000430 -0.000000094 38 1 0.000000059 -0.000001159 -0.000000494 39 1 -0.000000636 -0.000001368 -0.000000991 40 1 -0.000000530 -0.000000623 -0.000000573 41 1 -0.000000381 -0.000000002 -0.000000189 42 1 -0.000000212 0.000001015 0.000000357 43 1 0.000000182 0.000001409 0.000000744 44 1 0.000000689 0.000000484 0.000000628 45 1 0.000000580 0.000000063 0.000000319 46 1 -0.000000852 0.000000544 -0.000000210 47 1 -0.000000852 0.000001082 0.000000031 48 1 -0.000000757 0.000001009 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000027 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= 7.73D-12 DEPred=-8.19D-12 R=-9.44D-01 Trust test=-9.44D-01 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.32595201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.478423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979811 6.699716 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110681 11.215300 5.090259 6 7 0 2.126699 10.941880 5.936928 7 7 0 2.679305 12.653604 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766430 4.199192 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457618 12.233499 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119804 3.456186 16 6 0 -1.475517 7.895924 5.810564 17 6 0 -2.183674 7.277717 8.054573 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681235 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819963 5.786411 10.912735 23 6 0 2.016243 5.273110 10.389650 24 6 0 2.265796 5.345153 9.011982 25 6 0 1.325331 5.920522 8.171773 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081051 33 1 0 0.798227 12.634425 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733867 7.070139 8.961169 37 1 0 -1.020747 6.775660 10.485742 38 1 0 0.630748 5.739042 11.979690 39 1 0 3.190677 4.948095 8.607399 40 1 0 1.513775 5.969368 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356839 44 1 0 -0.941923 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427841 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447383 3.883069 5.609920 2.853083 0.000000 6 N 5.940217 5.185096 6.193192 3.086294 1.350519 7 N 7.633312 5.323910 5.678404 4.517541 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139699 9.010129 10.180067 10 C 7.220189 5.842970 6.181305 4.074875 2.083277 11 C 6.595773 4.016531 5.282754 3.829009 1.345632 12 C 4.088686 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928279 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055295 22 C 6.073735 9.959969 11.623376 6.957536 7.966090 23 C 6.764583 10.225696 11.202767 6.762264 8.013314 24 C 6.297177 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961043 4.468040 6.129966 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008385 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106991 4.323294 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257894 10.605625 6.040246 6.851778 37 H 4.423350 8.746778 11.359945 6.573354 7.305109 38 H 6.769946 10.822344 12.672207 7.978553 8.813853 39 H 7.122434 9.754827 9.733823 5.794084 7.481612 40 H 4.926479 7.376921 7.951164 3.621225 5.634029 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150134 2.316543 6.160255 3.362021 2.072115 45 H 3.497722 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631256 5.190633 47 H 3.463407 4.388635 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447361 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978775 0.000000 11 C 2.203508 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040681 8.045470 2.306748 7.760500 7.356300 18 C 5.254926 7.380237 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130079 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209291 9.425717 5.089825 2.592202 8.194203 24 C 6.387383 8.565330 4.252131 3.510752 7.376161 25 C 5.554345 7.757597 2.871243 4.833405 6.675295 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481052 5.080227 6.530860 12.820561 5.633210 29 C 6.173688 5.529228 7.207712 13.914083 6.303712 30 C 5.914338 5.426695 6.690327 13.789428 6.206296 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687438 1.081956 33 H 3.232378 2.149390 6.170390 12.301044 3.147187 34 H 3.264261 5.060662 1.905896 8.162667 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933562 3.350827 7.717501 8.209985 37 H 6.924992 9.127001 4.073595 5.635910 8.128631 38 H 8.113098 10.343759 5.835925 3.493380 9.155659 39 H 6.647475 8.716748 4.891951 3.494457 7.518394 40 H 5.144552 7.245193 2.525589 5.647239 6.243951 41 H 4.187500 4.578687 4.923090 10.697835 4.595476 42 H 7.121472 6.255965 8.280706 14.914973 7.129206 43 H 6.711350 6.091835 7.452587 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526083 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932918 3.470419 10.546634 7.753330 48 H 6.086301 6.954974 4.179108 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214757 4.789599 4.817590 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971871 8.927514 8.919752 9.263271 20 C 7.401561 5.369088 5.282514 4.933461 5.478187 21 C 8.388062 6.411997 6.528082 6.146234 6.768952 22 C 9.270440 7.492064 7.594615 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934191 24 C 8.395072 6.839675 6.597507 6.598950 6.872913 25 C 7.416413 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602581 4.874223 5.926039 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671579 37 H 8.626667 6.565147 6.820542 6.312863 7.046646 38 H 10.105416 8.352804 8.556155 8.275196 8.863438 39 H 8.648210 7.296801 6.938592 7.074615 7.214789 40 H 6.871257 5.155273 4.626784 4.613645 4.791273 41 H 4.049903 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099716 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959114 7.076873 8.932386 7.177177 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171970 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876211 44 H 3.379333 5.139157 5.008480 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132488 4.485903 46 H 2.766967 4.795892 4.187358 8.573600 5.083722 47 H 2.690368 4.482030 4.395354 9.436032 5.582104 48 H 3.436368 5.706802 5.403095 10.241344 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697513 9.604564 9.358080 8.135707 7.051840 28 C 10.080754 10.987749 10.716411 9.471828 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953403 8.405619 8.137959 7.374158 6.863341 33 H 9.106164 10.073651 10.139019 9.241062 8.182260 34 H 5.102334 5.998091 5.845656 4.729262 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923435 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224277 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790830 6.554466 45 H 5.426276 6.526776 6.825525 6.107149 4.917429 46 H 6.440459 7.428091 7.307357 6.150513 4.919918 47 H 6.779508 7.936377 8.091963 7.127352 5.814952 48 H 7.831840 8.934887 8.934872 7.822101 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614258 6.433258 7.194595 7.204502 33 H 3.176285 3.711896 4.125815 4.112263 3.624213 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312180 9.600519 10.033459 9.220988 37 H 8.340582 9.143443 10.514090 11.166328 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172670 9.454024 10.591815 10.577440 40 H 5.892800 6.116271 7.454031 8.466880 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402029 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044009 4.993939 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764081 8.543529 5.214779 5.207965 37 H 9.150629 8.408827 9.278445 5.630694 6.818245 38 H 11.044619 9.160884 10.911498 7.021582 8.942627 39 H 9.440469 7.427895 9.520349 5.018675 8.083987 40 H 7.126363 6.498539 7.599658 2.751392 5.630533 41 H 3.369672 5.279338 4.275048 3.172778 4.523959 42 H 3.390752 7.975469 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427923 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061887 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803426 10.084950 7.322863 5.424636 42 H 11.096205 12.249367 13.921529 11.566299 9.484657 43 H 9.735222 11.177728 13.144239 11.542878 9.235237 44 H 6.030009 7.106954 9.060919 8.305973 6.113304 45 H 4.832906 5.529052 7.345044 6.678281 4.606712 46 H 5.806806 6.876033 8.452960 6.377237 4.041462 47 H 5.372142 6.964931 8.865009 7.546057 5.158717 48 H 6.702957 8.111825 9.923884 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527818114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1352 736. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000001 0.000000807 0.000000342 2 9 0.000000310 0.000001137 0.000000707 3 9 -0.000000528 0.000000283 -0.000000152 4 8 -0.000000180 -0.000000064 -0.000000117 5 7 0.000000764 -0.000000089 0.000000290 6 7 0.000000879 -0.000000713 0.000000179 7 7 0.000001018 -0.000000583 0.000000366 8 7 -0.000000230 0.000000081 -0.000000082 9 7 -0.000000359 -0.000002126 -0.000001150 10 6 0.000001012 -0.000000822 0.000000156 11 6 0.000001007 -0.000000095 0.000000396 12 6 0.000000490 0.000000149 0.000000392 13 6 0.000000054 0.000000325 0.000000144 14 6 -0.000000213 0.000000691 0.000000228 15 6 -0.000000688 0.000000829 0.000000001 16 6 -0.000000111 0.000000516 0.000000124 17 6 -0.000000013 0.000000342 0.000000149 18 6 -0.000000140 -0.000000029 -0.000000041 19 6 -0.000000536 -0.000001642 -0.000001168 20 6 -0.000000180 -0.000000465 -0.000000281 21 6 0.000000005 -0.000000613 -0.000000261 22 6 0.000000074 -0.000001085 -0.000000563 23 6 -0.000000258 -0.000001339 -0.000000708 24 6 -0.000000489 -0.000001186 -0.000000668 25 6 -0.000000359 -0.000000786 -0.000000556 26 6 -0.000000047 0.000000535 0.000000221 27 6 -0.000000259 0.000000322 -0.000000006 28 6 -0.000000297 0.000000474 0.000000082 29 6 -0.000000174 0.000000891 0.000000316 30 6 0.000000058 0.000001104 0.000000512 31 6 0.000000131 0.000000911 0.000000508 32 1 0.000001103 -0.000001213 0.000000043 33 1 0.000000979 0.000000161 0.000000632 34 1 -0.000000190 -0.000000144 -0.000000170 35 1 -0.000000049 0.000000980 0.000000427 36 1 0.000000065 0.000000349 0.000000207 37 1 0.000000168 -0.000000379 -0.000000102 38 1 0.000000068 -0.000001130 -0.000000518 39 1 -0.000000674 -0.000001386 -0.000000992 40 1 -0.000000563 -0.000000634 -0.000000602 41 1 -0.000000379 0.000000010 -0.000000212 42 1 -0.000000211 0.000001014 0.000000354 43 1 0.000000175 0.000001408 0.000000748 44 1 0.000000691 0.000000488 0.000000576 45 1 0.000000576 0.000000067 0.000000365 46 1 -0.000000876 0.000000547 -0.000000221 47 1 -0.000000864 0.000001086 0.000000038 48 1 -0.000000759 0.000001016 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000035 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 1.27D-11 DEPred=-5.48D-12 R=-2.32D+00 Trust test=-2.32D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.64931403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 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0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.156188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992312 10.817540 2.789941 3 9 0 2.392334 9.343760 -0.040611 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110671 11.215307 5.090259 6 7 0 2.126699 10.941886 5.936916 7 7 0 2.679276 12.653633 4.564468 8 7 0 -0.489480 7.380056 6.492416 9 7 0 3.766420 4.199170 11.971752 10 6 0 3.039800 11.829206 5.581819 11 6 0 1.457592 12.233519 4.281793 12 6 0 -0.109582 10.439130 5.114534 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352612 8.344852 4.380027 15 6 0 -1.370216 7.119796 3.456185 16 6 0 -1.475513 7.895920 5.810562 17 6 0 -2.183669 7.277725 8.054575 18 6 0 -0.864118 7.030265 7.772277 19 6 0 2.981142 4.681217 11.261764 20 6 0 0.123521 6.433290 8.681887 21 6 0 -0.110645 6.362407 10.063649 22 6 0 0.819980 5.786444 10.912740 23 6 0 2.016238 5.273098 10.389649 24 6 0 2.265773 5.345101 9.011976 25 6 0 1.325311 5.920476 8.171766 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188945 9.284088 1.975300 28 6 0 1.303908 9.708465 0.660228 29 6 0 0.340400 10.492300 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436036 2.100111 32 1 0 3.997999 11.886377 6.081036 33 1 0 0.798191 12.634447 3.524744 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980014 4.144358 36 1 0 -2.733860 7.070151 8.961173 37 1 0 -1.020709 6.775735 10.485750 38 1 0 0.630781 5.739106 11.979699 39 1 0 3.190637 4.948009 8.607389 40 1 0 1.513739 5.969292 7.105191 41 1 0 1.961282 8.671036 2.422530 42 1 0 0.463681 10.805044 -0.986290 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941931 11.087651 4.836917 45 1 0 -0.251067 10.115324 6.147009 46 1 0 -0.490820 6.496986 3.635827 47 1 0 -2.265865 6.520276 3.637768 48 1 0 -1.371839 7.427832 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928092 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447372 3.883064 5.609918 2.853087 0.000000 6 N 5.940213 5.185091 6.193174 3.086291 1.350519 7 N 7.633299 5.323901 5.678411 4.517556 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349134 12.699270 13.139703 9.010132 10.180085 10 C 7.220182 5.842962 6.181293 4.074881 2.083277 11 C 6.595757 4.016523 5.282767 3.829024 1.345632 12 C 4.088673 3.015227 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715514 3.808438 5.597356 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269135 17 C 1.714592 6.346911 9.525773 4.976481 5.928271 18 C 2.543190 6.359242 8.774849 4.071425 5.348607 19 C 8.188743 11.582810 12.240494 7.975552 9.180440 20 C 3.982807 7.642867 9.471026 4.747996 6.061513 21 C 4.699172 8.734742 10.828179 6.070642 7.055272 22 C 6.073735 9.959959 11.623368 6.957526 7.966075 23 C 6.764582 10.225696 11.202770 6.762266 8.013328 24 C 6.297175 9.316254 9.897203 5.605890 7.153561 25 C 4.981849 7.996993 8.961058 4.468059 6.130008 26 C 5.268142 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932235 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681703 32 H 8.008382 6.917914 6.820383 4.797005 3.125481 33 H 6.775790 3.409984 5.107022 4.323313 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257887 10.605625 6.040244 6.851768 37 H 4.423353 8.746752 11.359925 6.573330 7.305061 38 H 6.769947 10.822327 12.672192 7.978537 8.813822 39 H 7.122431 9.754848 9.733849 5.794112 7.481677 40 H 4.926474 7.376943 7.951192 3.621264 5.634101 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374774 2.555546 4.510125 5.769686 5.443066 44 H 4.150114 2.316543 6.160257 3.362021 2.072114 45 H 3.497711 3.846419 6.772704 2.720713 2.044753 46 H 4.208351 4.651579 5.471097 2.631255 5.190635 47 H 3.463420 4.388636 6.572774 3.946066 5.962721 48 H 4.611394 3.467151 4.882060 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447373 0.000000 9 N 9.196312 11.292816 7.632420 0.000000 10 C 1.321811 1.358183 5.751517 9.978811 0.000000 11 C 2.203509 1.322465 5.677504 11.358561 2.087323 12 C 2.435166 3.603378 3.376509 10.048977 3.474087 13 C 3.297620 4.423128 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477502 10.051142 5.733961 15 C 5.743764 6.946224 3.172086 10.364843 6.793019 16 C 4.719090 6.438234 1.305107 8.894048 5.992589 17 C 6.040681 8.045462 2.306748 7.760498 7.356298 18 C 5.254933 7.380241 1.378678 6.862402 6.562662 19 C 8.263175 10.416540 6.486573 1.163234 9.130113 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.557992 8.809324 3.732671 4.832399 7.739380 22 C 7.283194 9.534979 4.877863 3.510335 8.358307 23 C 7.209312 9.425744 5.089824 2.592202 8.194233 24 C 6.387436 8.565392 4.252133 3.510752 7.376226 25 C 5.554398 7.757656 2.871246 4.833404 6.675357 26 C 4.022031 4.382245 4.426713 11.344538 4.658216 27 C 4.395689 4.503189 5.181388 11.507772 4.786468 28 C 5.481036 5.080230 6.530861 12.820564 5.633199 29 C 6.173673 5.529225 7.207713 13.914087 6.303699 30 C 5.914326 5.426688 6.690327 13.789431 6.206284 31 C 4.907491 4.872131 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372882 9.687482 1.081956 33 H 3.232378 2.149390 6.170397 12.301066 3.147187 34 H 3.264265 5.060678 1.905897 8.162669 4.412981 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910969 8.933551 3.350827 7.717497 8.209981 37 H 6.924947 9.126947 4.073588 5.635911 8.128582 38 H 8.113071 10.343726 5.835921 3.493379 9.155630 39 H 6.647552 8.716842 4.891955 3.494456 7.518490 40 H 5.144636 7.245286 2.525596 5.647240 6.244046 41 H 4.187486 4.578700 4.923092 10.697839 4.595471 42 H 7.121457 6.255962 8.280707 14.914976 7.129191 43 H 6.711339 6.091825 7.452587 14.704127 6.973312 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526087 4.187405 2.767281 9.223271 3.753217 46 H 5.648323 6.986858 2.989969 9.638034 6.684664 47 H 6.643143 7.932923 3.470415 10.546624 7.753332 48 H 6.086295 6.954979 4.179104 11.326742 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798815 2.543742 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534456 0.000000 16 C 5.454814 2.969535 2.522536 1.504352 2.481239 17 C 7.214745 4.789588 4.817586 3.915574 4.672455 18 C 6.681891 4.387857 4.269906 3.670712 4.346585 19 C 10.396079 8.971877 8.927517 8.919751 9.263263 20 C 7.401569 5.369087 5.282514 4.933461 5.478184 21 C 8.388038 6.411974 6.528069 6.146229 6.768954 22 C 9.270425 7.492047 7.594604 7.344518 7.885112 23 C 9.277146 7.683347 7.628590 7.543234 7.934184 24 C 8.395122 6.839700 6.597521 6.598952 6.872901 25 C 7.416461 5.641261 5.342362 5.236999 5.562458 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753828 3.588186 2.534659 3.622759 3.664217 28 C 4.417607 4.729976 3.809727 4.770057 4.655054 29 C 4.715411 5.090298 4.354601 5.125926 5.093131 30 C 4.371145 4.400294 3.851730 4.424434 4.633800 31 C 3.675128 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643812 33 H 1.081054 2.858479 3.602592 4.874226 5.926049 34 H 4.417117 2.666546 1.923658 2.469574 3.064858 35 H 4.905211 2.735922 2.168879 1.093349 2.154189 36 H 8.131742 5.747476 5.876874 4.951728 5.671585 37 H 8.626614 6.565103 6.820517 6.312855 7.046653 38 H 10.105383 8.352775 8.556138 8.275190 8.863441 39 H 8.648287 7.296841 6.938616 7.074620 7.214773 40 H 6.871336 5.155321 4.626816 4.613651 4.791253 41 H 4.049919 3.829036 2.726348 3.862652 3.817547 42 H 5.548072 6.138614 5.438495 6.176473 6.056387 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229684 1.371912 0.000000 19 C 7.740265 6.610838 5.699172 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028467 2.502827 3.717664 1.403255 22 C 5.979248 4.406238 3.774358 2.452338 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800870 24 C 5.545535 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764146 2.486930 3.718282 1.402677 26 C 3.865284 6.247859 5.755889 10.289687 6.762625 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097204 31 C 4.534456 6.863058 6.616153 11.491184 7.769878 32 H 6.779103 7.959116 7.076885 8.932428 7.177197 33 H 5.731346 7.622684 7.225764 11.308431 8.093556 34 H 2.422300 4.171968 3.156872 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828980 2.741364 2.729879 4.583014 2.163435 38 H 6.866337 5.069031 4.648033 2.675585 3.408045 39 H 6.187519 5.883566 4.634031 2.675962 3.408639 40 H 3.784653 4.035363 2.687912 4.592331 2.152666 41 H 4.887855 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923135 10.616100 43 H 6.521969 8.787875 8.672030 13.626737 9.876210 44 H 3.379325 5.139141 5.008471 9.884915 6.130420 45 H 2.556994 3.927560 3.540469 8.132492 4.485900 46 H 2.766967 4.795897 4.187357 8.573590 5.083718 47 H 2.690369 4.482039 4.395356 9.436023 5.582102 48 H 3.436368 5.706807 5.403095 10.241336 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411530 1.386173 0.000000 26 C 8.036081 9.076927 9.030517 7.921768 6.711711 27 C 8.697502 9.604555 9.358082 8.135722 7.051856 28 C 10.080744 10.987740 10.716413 9.471843 8.412641 29 C 10.846380 11.853057 11.707766 10.517479 9.376834 30 C 10.332218 11.439077 11.456816 10.361083 9.131166 31 C 8.978939 10.109826 10.189426 9.146404 7.884626 32 H 7.953389 8.405614 8.137995 7.374232 6.863409 33 H 9.106138 10.073634 10.139034 9.241107 8.182302 34 H 5.102323 5.998082 5.845657 4.729277 3.534902 35 H 6.804441 8.074364 8.403125 7.546242 6.171279 36 H 2.932169 4.252799 5.275734 5.289112 4.292061 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246778 9.039198 8.661638 7.387513 6.404979 42 H 11.923424 12.918986 12.744600 11.533596 10.414961 43 H 11.065210 12.224267 12.324732 11.274528 10.011889 44 H 7.094906 8.253651 8.566949 7.790851 6.554487 45 H 5.426249 6.526756 6.825527 6.107172 4.917455 46 H 6.440461 7.428090 7.307348 6.150497 4.919902 47 H 6.779517 7.936382 8.091956 7.127334 5.814933 48 H 7.831841 8.934886 8.934865 7.822090 6.539879 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614246 6.433241 7.194577 7.204487 33 H 3.176301 3.711923 4.125842 4.112282 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340558 9.143421 10.514068 11.166305 10.527647 38 H 10.055262 10.628567 12.014130 12.850195 12.390105 39 H 8.143802 8.172696 9.454050 10.591839 10.577463 40 H 5.892829 6.116301 7.454059 8.466906 8.313159 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324182 3.653340 4.731684 5.436129 5.219461 47 H 4.007231 4.726327 5.636805 5.956642 5.402030 48 H 2.666371 3.192233 3.926184 4.231807 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044019 4.993955 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861265 8.764082 8.543508 5.214777 5.207965 37 H 9.150605 8.408781 9.278389 5.630674 6.818237 38 H 11.044602 9.160858 10.911462 7.021568 8.942622 39 H 9.440491 7.428004 9.520420 5.018699 8.083993 40 H 7.126388 6.498641 7.599730 2.751431 5.630540 41 H 3.369672 5.279328 4.275077 3.172779 4.523959 42 H 3.390752 7.975449 4.879349 6.933501 6.066877 43 H 2.136528 7.992427 4.119447 6.556798 4.579390 44 H 2.813770 5.156423 2.672527 3.645167 2.555726 45 H 4.109714 4.603861 3.784599 2.558796 3.023242 46 H 4.246726 7.427925 6.272345 2.645036 3.063049 47 H 4.425813 8.602359 6.839905 3.872949 2.511967 48 H 3.061890 7.887105 5.750254 3.740993 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312120 0.000000 38 H 4.712111 2.456400 0.000000 39 H 6.303041 4.960268 4.307108 0.000000 40 H 4.764311 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803406 10.084935 7.322890 5.424669 42 H 11.096203 12.249345 13.921513 11.566323 9.484682 43 H 9.735217 11.177705 13.144222 11.542899 9.235260 44 H 6.029992 7.106908 9.060887 8.306009 6.113345 45 H 4.832894 5.529004 7.345013 6.678319 4.606760 46 H 5.806811 6.876040 8.452962 6.377216 4.041436 47 H 5.372153 6.964950 8.865021 7.546030 5.158684 48 H 6.702962 8.111828 9.923885 8.087063 5.702575 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410882 47 H 4.896053 6.869612 5.980936 4.904251 4.824943 48 H 3.557452 5.127822 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525138802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000018 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1352 736. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000047 0.000000783 0.000000415 2 9 0.000000346 0.000001138 0.000000684 3 9 -0.000000505 0.000000264 -0.000000158 4 8 -0.000000157 -0.000000069 -0.000000110 5 7 0.000000823 -0.000000229 0.000000386 6 7 0.000000670 -0.000000539 0.000000123 7 7 0.000001224 -0.000000535 0.000000302 8 7 -0.000000112 0.000000057 -0.000000033 9 7 -0.000000390 -0.000002110 -0.000001181 10 6 0.000001027 -0.000000868 0.000000169 11 6 0.000000836 -0.000000217 0.000000475 12 6 0.000000608 0.000000259 0.000000340 13 6 -0.000000000 0.000000310 0.000000198 14 6 -0.000000193 0.000000648 0.000000176 15 6 -0.000000742 0.000000877 0.000000015 16 6 -0.000000274 0.000000502 0.000000176 17 6 0.000000000 0.000000349 0.000000118 18 6 -0.000000114 -0.000000017 -0.000000083 19 6 -0.000000294 -0.000001769 -0.000000943 20 6 -0.000000191 -0.000000445 -0.000000392 21 6 -0.000000025 -0.000000625 -0.000000285 22 6 -0.000000174 -0.000001002 -0.000000480 23 6 -0.000000252 -0.000001339 -0.000000772 24 6 -0.000000451 -0.000001145 -0.000000855 25 6 -0.000000443 -0.000000702 -0.000000581 26 6 -0.000000021 0.000000508 0.000000202 27 6 -0.000000256 0.000000293 0.000000025 28 6 -0.000000346 0.000000525 0.000000020 29 6 -0.000000137 0.000000864 0.000000326 30 6 0.000000037 0.000001095 0.000000591 31 6 0.000000063 0.000000944 0.000000443 32 1 0.000001124 -0.000001211 0.000000044 33 1 0.000000989 0.000000195 0.000000603 34 1 -0.000000178 -0.000000146 -0.000000179 35 1 -0.000000035 0.000000995 0.000000437 36 1 0.000000020 0.000000362 0.000000176 37 1 0.000000177 -0.000000443 -0.000000091 38 1 0.000000057 -0.000001168 -0.000000487 39 1 -0.000000624 -0.000001366 -0.000000989 40 1 -0.000000521 -0.000000622 -0.000000560 41 1 -0.000000389 -0.000000000 -0.000000189 42 1 -0.000000213 0.000001017 0.000000354 43 1 0.000000183 0.000001410 0.000000742 44 1 0.000000688 0.000000477 0.000000640 45 1 0.000000576 0.000000065 0.000000314 46 1 -0.000000851 0.000000547 -0.000000207 47 1 -0.000000851 0.000001081 0.000000030 48 1 -0.000000757 0.000001007 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000033 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= -2.50D-11 DEPred=-1.16D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.41771419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 -0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07539 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13207 D12 -3.11456 0.00000 0.00000 0.00000 0.00000 -3.11456 D13 0.03872 0.00000 0.00000 0.00000 0.00000 0.03873 D14 -1.55338 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.58367 -0.00000 0.00000 -0.00001 -0.00001 2.58365 D16 0.54528 -0.00000 0.00000 -0.00001 -0.00001 0.54527 D17 1.55611 -0.00000 0.00000 -0.00001 -0.00001 1.55610 D18 -0.59003 -0.00000 0.00000 -0.00002 -0.00002 -0.59004 D19 -2.62841 -0.00000 0.00000 -0.00002 -0.00002 -2.62842 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D23 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D25 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D26 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D27 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D28 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D29 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00000 -0.00000 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00000 -0.00000 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00000 -0.00000 -1.13757 D37 0.97682 0.00000 0.00000 -0.00000 -0.00000 0.97682 D38 3.09100 -0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07122 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02611 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D47 -1.08139 -0.00000 0.00000 -0.00000 -0.00000 -1.08139 D48 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D50 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 D51 -1.05702 -0.00000 0.00000 0.00000 0.00000 -1.05702 D52 -2.10950 0.00000 0.00000 0.00000 0.00000 -2.10950 D53 1.04494 0.00000 0.00000 0.00000 0.00000 1.04494 D54 1.00853 0.00000 0.00000 -0.00000 -0.00000 1.00853 D55 3.10335 0.00000 0.00000 -0.00000 -0.00000 3.10335 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13114 -0.00000 0.00000 -0.00000 -0.00000 -1.13114 D58 0.96368 -0.00000 0.00000 -0.00000 -0.00000 0.96368 D59 3.05349 -0.00000 0.00000 -0.00000 -0.00000 3.05349 D60 3.08752 0.00000 0.00000 -0.00000 -0.00000 3.08752 D61 -1.10084 -0.00000 0.00000 -0.00000 -0.00000 -1.10084 D62 0.98896 0.00000 0.00000 -0.00000 -0.00000 0.98896 D63 2.36277 0.00000 0.00000 0.00001 0.00001 2.36278 D64 -0.80736 0.00000 0.00000 0.00001 0.00001 -0.80735 D65 -1.76915 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 -0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12909 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.069552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392324 9.343748 -0.040616 4 8 0 1.083738 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090259 6 7 0 2.126699 10.941881 5.936928 7 7 0 2.679303 12.653605 4.564463 8 7 0 -0.489482 7.380062 6.492419 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039812 11.829187 5.581827 11 6 0 1.457617 12.233500 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183066 14 6 0 -1.352617 8.344858 4.380030 15 6 0 -1.370228 7.119803 3.456187 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981149 4.681233 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110663 6.362370 10.063644 22 6 0 0.819964 5.786412 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265795 5.345150 9.011982 25 6 0 1.325330 5.920520 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975298 28 6 0 1.303900 9.708458 0.660225 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886354 6.081050 33 1 0 0.798226 12.634425 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210777 8.980023 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020745 6.775663 10.485742 38 1 0 0.630750 5.739044 11.979690 39 1 0 3.190676 4.948091 8.607399 40 1 0 1.513773 5.969364 7.105201 41 1 0 1.961273 8.671028 2.422527 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087659 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490832 6.496991 3.635825 47 1 0 -2.265877 6.520285 3.637772 48 1 0 -1.371853 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609920 2.853083 0.000000 6 N 5.940216 5.185096 6.193192 3.086294 1.350518 7 N 7.633311 5.323910 5.678403 4.517542 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349135 12.699268 13.139699 9.010129 10.180068 10 C 7.220188 5.842970 6.181304 4.074875 2.083277 11 C 6.595771 4.016531 5.282754 3.829009 1.345632 12 C 4.088684 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180424 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055294 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764583 10.225696 11.202767 6.762264 8.013315 24 C 6.297177 9.316243 9.897188 5.605874 7.153521 25 C 4.981851 7.996982 8.961043 4.468041 6.129968 26 C 5.268146 2.374805 3.627136 2.359971 3.017736 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008384 6.917923 6.820401 4.797002 3.125481 33 H 6.775811 3.409992 5.106992 4.323295 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851777 37 H 4.423350 8.746777 11.359944 6.573353 7.305108 38 H 6.769946 10.822343 12.672206 7.978553 8.813852 39 H 7.122434 9.754828 9.733824 5.794086 7.481615 40 H 4.926479 7.376921 7.951165 3.621227 5.634033 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124656 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150132 2.316543 6.160256 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720714 2.044752 46 H 4.208345 4.651577 5.471091 2.631255 5.190633 47 H 3.463409 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882059 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454158 6.447361 0.000000 9 N 9.196288 11.292782 7.632421 0.000000 10 C 1.321811 1.358183 5.751504 9.978777 0.000000 11 C 2.203509 1.322465 5.677495 11.358537 2.087324 12 C 2.435165 3.603378 3.376508 10.048971 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364850 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254927 7.380237 1.378678 6.862403 6.562654 19 C 8.263152 10.416510 6.486573 1.163234 9.130081 20 C 5.645785 7.885271 2.462908 5.393073 6.872467 21 C 6.558010 8.809344 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209292 9.425718 5.089825 2.592202 8.194205 24 C 6.387386 8.565333 4.252131 3.510752 7.376164 25 C 5.554348 7.757600 2.871243 4.833405 6.675298 26 C 4.022041 4.382243 4.426712 11.344535 4.658222 27 C 4.395703 4.503182 5.181387 11.507768 4.786475 28 C 5.481052 5.080226 6.530860 12.820561 5.633210 29 C 6.173688 5.529227 7.207713 13.914083 6.303712 30 C 5.914338 5.426694 6.690327 13.789428 6.206296 31 C 4.907500 4.872136 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372868 9.687440 1.081956 33 H 3.232378 2.149389 6.170391 12.301045 3.147187 34 H 3.264262 5.060662 1.905896 8.162667 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933561 3.350827 7.717501 8.209984 37 H 6.924990 9.126999 4.073595 5.635910 8.128629 38 H 8.113097 10.343758 5.835924 3.493380 9.155658 39 H 6.647479 8.716752 4.891951 3.494457 7.518399 40 H 5.144556 7.245197 2.525590 5.647239 6.243956 41 H 4.187500 4.578687 4.923090 10.697835 4.595475 42 H 7.121472 6.255965 8.280706 14.914973 7.129205 43 H 6.711350 6.091835 7.452587 14.704124 6.973324 44 H 3.263085 3.954706 4.085544 10.978412 4.118128 45 H 2.526083 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638043 6.684660 47 H 6.643143 7.932918 3.470419 10.546633 7.753330 48 H 6.086301 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672451 18 C 6.681891 4.387862 4.269907 3.670713 4.346585 19 C 10.396058 8.971872 8.927514 8.919752 9.263270 20 C 7.401562 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270440 7.492064 7.594614 7.344522 7.885112 23 C 9.277128 7.683344 7.628588 7.543235 7.934190 24 C 8.395075 6.839676 6.597507 6.598950 6.872912 25 C 7.416415 5.641236 5.342347 5.236996 5.562469 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753816 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602582 4.874223 5.926040 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131756 5.747487 5.876878 4.951727 5.671580 37 H 8.626665 6.565145 6.820541 6.312863 7.046646 38 H 10.105415 8.352803 8.556155 8.275195 8.863438 39 H 8.648214 7.296803 6.938593 7.074615 7.214788 40 H 6.871261 5.155276 4.626786 4.613645 4.791271 41 H 4.049903 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959113 7.076874 8.932389 7.177178 33 H 5.731348 7.622700 7.225768 11.308413 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741358 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883570 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787879 8.672032 13.626735 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927570 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706803 5.403095 10.241343 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711697 27 C 8.697512 9.604563 9.358080 8.135707 7.051841 28 C 10.080754 10.987748 10.716411 9.471829 8.412626 29 C 10.846391 11.853066 11.707764 10.517466 9.376821 30 C 10.332229 11.439086 11.456815 10.361070 9.131154 31 C 8.978952 10.109836 10.189425 9.146392 7.884613 32 H 7.953403 8.405619 8.137961 7.374162 6.863344 33 H 9.106163 10.073651 10.139020 9.241064 8.182262 34 H 5.102334 5.998090 5.845656 4.729263 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246787 9.039206 8.661635 7.387497 6.404963 42 H 11.923434 12.918995 12.744598 11.533582 10.414948 43 H 11.065222 12.224277 12.324731 11.274516 10.011877 44 H 7.094931 8.253670 8.566948 7.790831 6.554467 45 H 5.426275 6.526775 6.825526 6.107150 4.917431 46 H 6.440459 7.428090 7.307356 6.150511 4.919917 47 H 6.779507 7.936377 8.091962 7.127350 5.814950 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626029 5.614258 6.433257 7.194594 7.204501 33 H 3.176286 3.711897 4.125816 4.112263 3.624213 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340581 9.143442 10.514089 11.166327 10.527670 38 H 10.055277 10.628582 12.014145 12.850210 12.390121 39 H 8.143779 8.172670 9.454025 10.591816 10.577441 40 H 5.892802 6.116272 7.454032 8.466881 8.313135 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490851 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731679 5.436124 5.219457 47 H 4.007230 4.726325 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926183 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044010 4.993939 0.000000 35 H 2.835623 7.123659 4.774170 3.473888 0.000000 36 H 7.861269 8.764081 8.543528 5.214779 5.207965 37 H 9.150629 8.408825 9.278443 5.630694 6.818245 38 H 11.044618 9.160884 10.911497 7.021581 8.942626 39 H 9.440470 7.427901 9.520353 5.018676 8.083987 40 H 7.126364 6.498543 7.599661 2.751394 5.630533 41 H 3.369672 5.279337 4.275048 3.172778 4.523959 42 H 3.390752 7.975468 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764322 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084949 7.322864 5.424637 42 H 11.096204 12.249366 13.921528 11.566300 9.484658 43 H 9.735222 11.177728 13.144238 11.542879 9.235238 44 H 6.030008 7.106953 9.060917 8.305975 6.113306 45 H 4.832905 5.529050 7.345043 6.678283 4.606715 46 H 5.806806 6.876033 8.452959 6.377236 4.041460 47 H 5.372143 6.964932 8.865009 7.546055 5.158715 48 H 6.702957 8.111825 9.923883 8.087076 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527967674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2223 1098. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000046 0.000000795 0.000000334 2 9 0.000000295 0.000001143 0.000000716 3 9 -0.000000543 0.000000289 -0.000000143 4 8 -0.000000165 -0.000000064 -0.000000134 5 7 0.000000582 -0.000000066 0.000000185 6 7 0.000001060 -0.000000777 0.000000325 7 7 0.000000898 -0.000000693 0.000000417 8 7 -0.000000216 0.000000079 -0.000000111 9 7 -0.000000436 -0.000002078 -0.000001218 10 6 0.000001011 -0.000000715 0.000000059 11 6 0.000001257 0.000000053 0.000000380 12 6 0.000000400 0.000000049 0.000000390 13 6 0.000000061 0.000000320 0.000000141 14 6 -0.000000213 0.000000704 0.000000253 15 6 -0.000000676 0.000000819 0.000000006 16 6 -0.000000165 0.000000541 0.000000065 17 6 -0.000000015 0.000000339 0.000000148 18 6 -0.000000171 -0.000000045 0.000000053 19 6 -0.000000200 -0.000001851 -0.000000867 20 6 -0.000000179 -0.000000467 -0.000000256 21 6 0.000000001 -0.000000600 -0.000000331 22 6 -0.000000096 -0.000001005 -0.000000512 23 6 -0.000000405 -0.000001250 -0.000000821 24 6 -0.000000465 -0.000001175 -0.000000869 25 6 -0.000000412 -0.000000766 -0.000000547 26 6 -0.000000048 0.000000540 0.000000237 27 6 -0.000000238 0.000000322 -0.000000032 28 6 -0.000000290 0.000000467 0.000000082 29 6 -0.000000174 0.000000890 0.000000324 30 6 0.000000072 0.000001104 0.000000484 31 6 0.000000122 0.000000923 0.000000507 32 1 0.000001061 -0.000001226 0.000000032 33 1 0.000000962 0.000000136 0.000000643 34 1 -0.000000189 -0.000000152 -0.000000153 35 1 -0.000000049 0.000000977 0.000000428 36 1 0.000000081 0.000000352 0.000000199 37 1 0.000000186 -0.000000381 -0.000000099 38 1 0.000000094 -0.000001143 -0.000000483 39 1 -0.000000638 -0.000001409 -0.000000974 40 1 -0.000000558 -0.000000639 -0.000000602 41 1 -0.000000376 0.000000008 -0.000000210 42 1 -0.000000212 0.000001012 0.000000359 43 1 0.000000174 0.000001407 0.000000752 44 1 0.000000689 0.000000511 0.000000561 45 1 0.000000580 0.000000064 0.000000397 46 1 -0.000000881 0.000000548 -0.000000223 47 1 -0.000000865 0.000001090 0.000000041 48 1 -0.000000759 0.000001022 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000047 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= 4.46D-11 DEPred=-1.07D-11 R=-4.17D+00 Trust test=-4.17D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-4.03540037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20481 0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07539 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 -0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11255 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81914 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 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D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.677396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979821 6.699717 2 9 0 -1.992312 10.817538 2.789941 3 9 0 2.392338 9.343763 -0.040609 4 8 0 1.083744 8.428031 4.481596 5 7 0 1.110669 11.215309 5.090258 6 7 0 2.126699 10.941890 5.936913 7 7 0 2.679269 12.653641 4.564467 8 7 0 -0.489480 7.380054 6.492416 9 7 0 3.766418 4.199163 11.971751 10 6 0 3.039797 11.829213 5.581816 11 6 0 1.457585 12.233524 4.281794 12 6 0 -0.109583 10.439129 5.114535 13 6 0 -0.053055 9.196328 4.183066 14 6 0 -1.352611 8.344851 4.380027 15 6 0 -1.370213 7.119794 3.456185 16 6 0 -1.475513 7.895919 5.810561 17 6 0 -2.183667 7.277728 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981140 4.681212 11.261764 20 6 0 0.123521 6.433290 8.681887 21 6 0 -0.110640 6.362416 10.063650 22 6 0 0.819984 5.786451 10.912741 23 6 0 2.016237 5.273095 10.389648 24 6 0 2.265767 5.345088 9.011974 25 6 0 1.325306 5.920465 8.171765 26 6 0 0.072419 9.645730 2.731197 27 6 0 1.188947 9.284089 1.975301 28 6 0 1.303911 9.708466 0.660229 29 6 0 0.340402 10.492301 0.044443 30 6 0 -0.778135 10.860160 0.785752 31 6 0 -0.890999 10.436036 2.100111 32 1 0 3.997996 11.886385 6.081031 33 1 0 0.798181 12.634451 3.524747 34 1 0 0.897264 7.979433 5.330464 35 1 0 -2.210773 8.980011 4.144357 36 1 0 -2.733858 7.070156 8.961175 37 1 0 -1.020700 6.775752 10.485752 38 1 0 0.630789 5.739121 11.979701 39 1 0 3.190627 4.947987 8.607386 40 1 0 1.513730 5.969274 7.105189 41 1 0 1.961284 8.671038 2.422531 42 1 0 0.463683 10.805045 -0.986289 43 1 0 -1.564406 11.471542 0.356838 44 1 0 -0.941934 11.087648 4.836919 45 1 0 -0.251066 10.115323 6.147009 46 1 0 -0.490816 6.496985 3.635829 47 1 0 -2.265861 6.520273 3.637767 48 1 0 -1.371834 7.427830 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928090 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638670 4.246594 4.795970 0.000000 5 N 5.447369 3.883062 5.609916 2.853089 0.000000 6 N 5.940213 5.185089 6.193170 3.086291 1.350519 7 N 7.633296 5.323897 5.678410 4.517560 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385853 9 N 9.349134 12.699272 13.139704 9.010133 10.180091 10 C 7.220181 5.842959 6.181289 4.074883 2.083277 11 C 6.595752 4.016520 5.282769 3.829028 1.345632 12 C 4.088669 3.015228 5.833948 2.422634 1.446396 13 C 4.036794 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715516 3.808438 5.597356 2.963925 5.059468 16 C 1.737146 4.234039 7.161893 2.932419 4.269136 17 C 1.714592 6.346909 9.525773 4.976480 5.928269 18 C 2.543190 6.359241 8.774849 4.071425 5.348608 19 C 8.188743 11.582811 12.240495 7.975553 9.180445 20 C 3.982807 7.642867 9.471026 4.747996 6.061516 21 C 4.699173 8.734739 10.828176 6.070639 7.055268 22 C 6.073736 9.959956 11.623366 6.957524 7.966072 23 C 6.764582 10.225697 11.202770 6.762266 8.013333 24 C 6.297175 9.316257 9.897206 5.605893 7.153573 25 C 4.981848 7.996996 8.961061 4.468063 6.130019 26 C 5.268141 2.374805 3.627136 2.359971 3.017733 27 C 6.424996 3.624294 2.348533 2.650550 3.665882 28 C 7.595487 4.078087 1.344938 4.036190 4.683276 29 C 7.844371 3.617332 2.353043 4.949958 5.155220 30 C 6.932234 2.343675 3.610296 4.800116 4.714073 31 C 5.611852 1.354363 4.068912 3.688246 3.681701 32 H 8.008382 6.917911 6.820378 4.797007 3.125481 33 H 6.775784 3.409980 5.107027 4.323318 2.135986 34 H 4.098260 4.781082 5.739779 0.978055 3.251790 35 H 2.846023 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257885 10.605626 6.040243 6.851765 37 H 4.423353 8.746747 11.359920 6.573325 7.305050 38 H 6.769948 10.822323 12.672189 7.978533 8.813816 39 H 7.122430 9.754853 9.733855 5.794118 7.481694 40 H 4.926473 7.376948 7.951199 3.621273 5.634119 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124650 43 H 7.374773 2.555546 4.510125 5.769686 5.443064 44 H 4.150108 2.316543 6.160258 3.362021 2.072114 45 H 3.497708 3.846421 6.772704 2.720712 2.044753 46 H 4.208353 4.651580 5.471098 2.631254 5.190636 47 H 3.463423 4.388636 6.572774 3.946066 5.962721 48 H 4.611396 3.467152 4.882060 3.366138 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454172 6.447377 0.000000 9 N 9.196320 11.292827 7.632420 0.000000 10 C 1.321811 1.358183 5.751522 9.978823 0.000000 11 C 2.203509 1.322465 5.677506 11.358569 2.087323 12 C 2.435166 3.603378 3.376510 10.048979 3.474087 13 C 3.297620 4.423129 2.970255 10.011176 4.295849 14 C 4.612386 5.903875 2.477502 10.051142 5.733962 15 C 5.743764 6.946225 3.172085 10.364841 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992591 17 C 6.040682 8.045461 2.306748 7.760498 7.356299 18 C 5.254937 7.380243 1.378678 6.862403 6.562665 19 C 8.263183 10.416551 6.486573 1.163234 9.130124 20 C 5.645802 7.885288 2.462908 5.393072 6.872488 21 C 6.557990 8.809320 3.732670 4.832399 7.739378 22 C 7.283194 9.534979 4.877862 3.510335 8.358307 23 C 7.209320 9.425752 5.089824 2.592202 8.194243 24 C 6.387451 8.565410 4.252134 3.510752 7.376244 25 C 5.554413 7.757672 2.871247 4.833405 6.675374 26 C 4.022029 4.382245 4.426713 11.344539 4.658214 27 C 4.395686 4.503189 5.181389 11.507773 4.786465 28 C 5.481032 5.080229 6.530862 12.820565 5.633195 29 C 6.173669 5.529222 7.207713 13.914087 6.303694 30 C 5.914322 5.426684 6.690327 13.789432 6.206279 31 C 4.907488 4.872128 5.365872 12.571372 5.432713 32 H 2.101094 2.151207 6.372888 9.687497 1.081956 33 H 3.232378 2.149389 6.170399 12.301073 3.147187 34 H 3.264268 5.060683 1.905898 8.162670 4.412985 35 H 5.086835 6.130624 3.322062 10.947667 6.144325 36 H 6.910970 8.933549 3.350827 7.717497 8.209981 37 H 6.924938 9.126936 4.073587 5.635912 8.128572 38 H 8.113066 10.343720 5.835920 3.493380 9.155625 39 H 6.647573 8.716867 4.891956 3.494457 7.518516 40 H 5.144658 7.245309 2.525597 5.647240 6.244072 41 H 4.187483 4.578702 4.923093 10.697839 4.595470 42 H 7.121452 6.255958 8.280707 14.914977 7.129186 43 H 6.711336 6.091820 7.452587 14.704128 6.973307 44 H 3.263088 3.954702 4.085541 10.978417 4.118127 45 H 2.526088 4.187405 2.767281 9.223272 3.753218 46 H 5.648323 6.986860 2.989967 9.638031 6.684666 47 H 6.643143 7.932923 3.470414 10.546622 7.753333 48 H 6.086294 6.954979 4.179103 11.326740 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393573 1.554151 0.000000 14 C 4.798815 2.543741 1.566094 0.000000 15 C 5.901551 3.918838 2.564226 1.534456 0.000000 16 C 5.454815 2.969534 2.522536 1.504352 2.481239 17 C 7.214743 4.789585 4.817585 3.915574 4.672457 18 C 6.681892 4.387856 4.269905 3.670712 4.346585 19 C 10.396086 8.971879 8.927518 8.919751 9.263261 20 C 7.401572 5.369087 5.282513 4.933460 5.478183 21 C 8.388033 6.411969 6.528066 6.146228 6.768954 22 C 9.270423 7.492043 7.594602 7.344517 7.885112 23 C 9.277152 7.683349 7.628590 7.543233 7.934182 24 C 8.395136 6.839706 6.597524 6.598952 6.872897 25 C 7.416474 5.641267 5.342366 5.236999 5.562455 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753830 3.588186 2.534659 3.622759 3.664217 28 C 4.417608 4.729975 3.809727 4.770057 4.655054 29 C 4.715410 5.090298 4.354601 5.125926 5.093131 30 C 4.371142 4.400294 3.851730 4.424434 4.633801 31 C 3.675126 3.114060 2.564708 3.127963 3.614698 32 H 3.132323 4.461040 5.220124 6.638138 7.643813 33 H 1.081054 2.858479 3.602594 4.874226 5.926051 34 H 4.417121 2.666547 1.923658 2.469574 3.064857 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131739 5.747473 5.876873 4.951728 5.671587 37 H 8.626602 6.565093 6.820511 6.312853 7.046654 38 H 10.105376 8.352768 8.556134 8.275189 8.863441 39 H 8.648307 7.296851 6.938622 7.074621 7.214768 40 H 6.871356 5.155333 4.626823 4.613652 4.791248 41 H 4.049923 3.829036 2.726348 3.862652 3.817548 42 H 5.548071 6.138614 5.438495 6.176473 6.056387 43 H 5.011818 5.081148 4.701149 5.099716 5.346155 44 H 2.716410 1.091080 2.189686 2.810755 4.222998 45 H 3.299286 1.091271 2.177346 2.733167 4.179260 46 H 6.092735 4.227577 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028468 2.502826 3.717664 1.403255 22 C 5.979247 4.406238 3.774358 2.452339 2.424906 23 C 6.327682 5.206756 4.270213 1.428968 2.800870 24 C 5.545535 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764145 2.486930 3.718283 1.402677 26 C 3.865284 6.247858 5.755889 10.289688 6.762625 27 C 4.871917 7.235854 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992587 8.553127 12.906220 9.546101 30 C 5.875523 8.224667 7.967875 12.730215 9.097204 31 C 4.534455 6.863057 6.616152 11.491185 7.769878 32 H 6.779105 7.959118 7.076890 8.932442 7.177205 33 H 5.731345 7.622680 7.225764 11.308437 8.093557 34 H 2.422300 4.171968 3.156872 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828979 2.741366 2.729879 4.583014 2.163435 38 H 6.866336 5.069032 4.648033 2.675586 3.408045 39 H 6.187519 5.883565 4.634031 2.675963 3.408639 40 H 3.784653 4.035361 2.687912 4.592332 2.152666 41 H 4.887855 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059208 9.629357 13.923136 10.616100 43 H 6.521969 8.787874 8.672029 13.626737 9.876210 44 H 3.379322 5.139135 5.008468 9.884916 6.130419 45 H 2.556994 3.927557 3.540468 8.132493 4.485899 46 H 2.766967 4.795898 4.187356 8.573587 5.083716 47 H 2.690369 4.482042 4.395356 9.436021 5.582102 48 H 3.436368 5.706808 5.403095 10.241334 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790751 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036078 9.076924 9.030517 7.921771 6.711714 27 C 8.697499 9.604552 9.358083 8.135725 7.051859 28 C 10.080741 10.987738 10.716414 9.471846 8.412644 29 C 10.846377 11.853055 11.707766 10.517482 9.376837 30 C 10.332215 11.439074 11.456816 10.361085 9.131169 31 C 8.978936 10.109824 10.189426 9.146407 7.884628 32 H 7.953389 8.405616 8.138007 7.374253 6.863429 33 H 9.106132 10.073631 10.139038 9.241119 8.182313 34 H 5.102320 5.998080 5.845658 4.729280 3.534906 35 H 6.804440 8.074363 8.403125 7.546242 6.171280 36 H 2.932171 4.252800 5.275734 5.289111 4.292059 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246775 9.039196 8.661639 7.387517 6.404983 42 H 11.923421 12.918984 12.744601 11.533598 10.414964 43 H 11.065207 12.224265 12.324732 11.274530 10.011892 44 H 7.094900 8.253645 8.566949 7.790855 6.554492 45 H 5.426243 6.526751 6.825527 6.107177 4.917461 46 H 6.440461 7.428089 7.307346 6.150492 4.919898 47 H 6.779519 7.936383 8.091954 7.127328 5.814928 48 H 7.831841 8.934885 8.934863 7.822086 6.539876 26 27 28 29 30 26 C 0.000000 27 C 1.395993 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626018 5.614243 6.433236 7.194571 7.204481 33 H 3.176304 3.711927 4.125847 4.112284 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002278 5.060119 4.107023 36 H 7.302151 8.312179 9.600519 10.033457 9.220983 37 H 8.340552 9.143416 10.514063 11.166300 10.527641 38 H 10.055258 10.628563 12.014127 12.850191 12.390101 39 H 8.143808 8.172701 9.454055 10.591845 10.577468 40 H 5.892836 6.116308 7.454065 8.466912 8.313165 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938694 4.996663 4.060854 45 H 3.463082 4.490850 5.717363 6.142740 5.438352 46 H 3.324182 3.653341 4.731686 5.436131 5.219463 47 H 4.007232 4.726327 5.636806 5.956642 5.402031 48 H 2.666371 3.192233 3.926185 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469429 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044023 4.993959 0.000000 35 H 2.835621 7.123660 4.774165 3.473888 0.000000 36 H 7.861264 8.764084 8.543503 5.214777 5.207965 37 H 9.150599 8.408772 9.278377 5.630669 6.818235 38 H 11.044598 9.160854 10.911455 7.021564 8.942621 39 H 9.440496 7.428033 9.520438 5.018705 8.083995 40 H 7.126394 6.498668 7.599748 2.751439 5.630541 41 H 3.369672 5.279325 4.275083 3.172779 4.523959 42 H 3.390752 7.975442 4.879350 6.933501 6.066876 43 H 2.136528 7.992421 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672526 3.645167 2.555725 45 H 4.109715 4.603862 3.784599 2.558796 3.023243 46 H 4.246727 7.427926 6.272348 2.645034 3.063049 47 H 4.425813 8.602360 6.839905 3.872948 2.511967 48 H 3.061891 7.887104 5.750255 3.740992 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312125 0.000000 38 H 4.712113 2.456400 0.000000 39 H 6.303039 4.960268 4.307108 0.000000 40 H 4.764309 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803401 10.084932 7.322896 5.424676 42 H 11.096202 12.249340 13.921509 11.566328 9.484687 43 H 9.735216 11.177699 13.144218 11.542904 9.235265 44 H 6.029986 7.106896 9.060880 8.306017 6.113354 45 H 4.832890 5.528992 7.345005 6.678328 4.606771 46 H 5.806813 6.876041 8.452962 6.377210 4.041429 47 H 5.372156 6.964955 8.865024 7.546023 5.158675 48 H 6.702964 8.111829 9.923885 8.087058 5.702571 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539380 0.000000 45 H 4.566420 7.202120 6.090179 1.771737 0.000000 46 H 3.494480 6.390182 6.053973 4.766583 4.410882 47 H 4.896054 6.869613 5.980936 4.904250 4.824943 48 H 3.557452 5.127823 4.538187 4.413580 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524219132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000021 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2953 2778. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2978 2771. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000014 0.000000787 0.000000434 2 9 0.000000357 0.000001135 0.000000680 3 9 -0.000000496 0.000000259 -0.000000162 4 8 -0.000000160 -0.000000070 -0.000000099 5 7 0.000000870 -0.000000280 0.000000449 6 7 0.000000582 -0.000000478 0.000000032 7 7 0.000001331 -0.000000484 0.000000297 8 7 -0.000000105 0.000000057 -0.000000022 9 7 -0.000000380 -0.000002116 -0.000001172 10 6 0.000001021 -0.000000918 0.000000210 11 6 0.000000714 -0.000000308 0.000000502 12 6 0.000000670 0.000000318 0.000000340 13 6 -0.000000004 0.000000326 0.000000211 14 6 -0.000000192 0.000000643 0.000000162 15 6 -0.000000750 0.000000880 0.000000011 16 6 -0.000000241 0.000000474 0.000000235 17 6 -0.000000004 0.000000351 0.000000117 18 6 -0.000000103 0.000000003 -0.000000163 19 6 -0.000000390 -0.000001708 -0.000001030 20 6 -0.000000178 -0.000000449 -0.000000396 21 6 -0.000000017 -0.000000633 -0.000000287 22 6 -0.000000114 -0.000001035 -0.000000483 23 6 -0.000000231 -0.000001350 -0.000000763 24 6 -0.000000449 -0.000001151 -0.000000783 25 6 -0.000000446 -0.000000697 -0.000000573 26 6 -0.000000029 0.000000507 0.000000188 27 6 -0.000000266 0.000000292 0.000000039 28 6 -0.000000351 0.000000532 0.000000012 29 6 -0.000000140 0.000000864 0.000000326 30 6 0.000000033 0.000001092 0.000000607 31 6 0.000000069 0.000000936 0.000000440 32 1 0.000001143 -0.000001207 0.000000050 33 1 0.000000975 0.000000218 0.000000574 34 1 -0.000000182 -0.000000143 -0.000000187 35 1 -0.000000033 0.000000997 0.000000436 36 1 0.000000009 0.000000364 0.000000176 37 1 0.000000171 -0.000000449 -0.000000087 38 1 0.000000056 -0.000001173 -0.000000496 39 1 -0.000000631 -0.000001357 -0.000000985 40 1 -0.000000517 -0.000000621 -0.000000550 41 1 -0.000000391 -0.000000001 -0.000000187 42 1 -0.000000212 0.000001017 0.000000351 43 1 0.000000184 0.000001410 0.000000740 44 1 0.000000692 0.000000467 0.000000651 45 1 0.000000578 0.000000069 0.000000285 46 1 -0.000000848 0.000000546 -0.000000205 47 1 -0.000000851 0.000001078 0.000000029 48 1 -0.000000758 0.000001003 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000045 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -4.46D-11 DEPred=-1.68D-11 R= 2.66D+00 Trust test= 2.66D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.28307433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -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 0.000207 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.862206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110681 11.215301 5.090259 6 7 0 2.126698 10.941880 5.936929 7 7 0 2.679305 12.653603 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766431 4.199192 11.971754 10 6 0 3.039812 11.829185 5.581828 11 6 0 1.457619 12.233498 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119804 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110665 6.362368 10.063644 22 6 0 0.819963 5.786410 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265796 5.345153 9.011982 25 6 0 1.325331 5.920523 8.171773 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492296 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081052 33 1 0 0.798228 12.634423 3.524724 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020748 6.775658 10.485742 38 1 0 0.630748 5.739040 11.979690 39 1 0 3.190678 4.948097 8.607399 40 1 0 1.513775 5.969369 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609921 2.853082 0.000000 6 N 5.940215 5.185097 6.193193 3.086295 1.350519 7 N 7.633311 5.323911 5.678402 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180067 10 C 7.220187 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829008 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059466 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471023 4.747995 6.061508 21 C 4.699171 8.734756 10.828188 6.070654 7.055295 22 C 6.073735 9.959970 11.623376 6.957536 7.966090 23 C 6.764584 10.225696 11.202766 6.762264 8.013314 24 C 6.297178 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961042 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106989 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746779 11.359945 6.573354 7.305111 38 H 6.769945 10.822344 12.672207 7.978553 8.813854 39 H 7.122434 9.754827 9.733822 5.794084 7.481611 40 H 4.926479 7.376920 7.951163 3.621224 5.634028 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160256 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720714 2.044752 46 H 4.208344 4.651577 5.471091 2.631255 5.190632 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203509 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048971 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743767 6.946217 3.172090 10.364851 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040679 8.045469 2.306748 7.760500 7.356298 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130078 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510336 8.358315 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387382 8.565328 4.252131 3.510752 7.376159 25 C 5.554345 7.757596 2.871243 4.833405 6.675294 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395705 4.503181 5.181387 11.507768 4.786476 28 C 5.481053 5.080226 6.530860 12.820560 5.633211 29 C 6.173689 5.529227 7.207712 13.914083 6.303713 30 C 5.914339 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372866 9.687437 1.081956 33 H 3.232378 2.149389 6.170390 12.301044 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924992 9.127002 4.073595 5.635910 8.128632 38 H 8.113099 10.343759 5.835925 3.493380 9.155659 39 H 6.647474 8.716746 4.891951 3.494457 7.518392 40 H 5.144551 7.245191 2.525589 5.647239 6.243949 41 H 4.187501 4.578686 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711351 6.091835 7.452588 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986845 2.989974 9.638043 6.684660 47 H 6.643143 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789599 4.817589 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346585 19 C 10.396056 8.971872 8.927514 8.919752 9.263270 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388062 6.411998 6.528083 6.146234 6.768951 22 C 9.270440 7.492065 7.594615 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395071 6.839675 6.597506 6.598949 6.872912 25 C 7.416412 5.641234 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715406 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923657 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671580 37 H 8.626669 6.565148 6.820543 6.312864 7.046646 38 H 10.105417 8.352805 8.556156 8.275196 8.863437 39 H 8.648209 7.296801 6.938591 7.074615 7.214788 40 H 6.871256 5.155273 4.626784 4.613645 4.791272 41 H 4.049901 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788825 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126699 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076872 8.932385 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706802 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076937 9.030515 7.921753 6.711696 27 C 8.697513 9.604564 9.358080 8.135706 7.051840 28 C 10.080754 10.987749 10.716411 9.471828 8.412625 29 C 10.846391 11.853066 11.707764 10.517464 9.376820 30 C 10.332230 11.439087 11.456815 10.361069 9.131153 31 C 8.978952 10.109837 10.189424 9.146391 7.884612 32 H 7.953403 8.405618 8.137958 7.374156 6.863339 33 H 9.106165 10.073652 10.139018 9.241061 8.182259 34 H 5.102334 5.998091 5.845656 4.729262 3.534884 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387496 6.404961 42 H 11.923435 12.918995 12.744598 11.533581 10.414947 43 H 11.065223 12.224278 12.324731 11.274515 10.011876 44 H 7.094933 8.253671 8.566948 7.790830 6.554466 45 H 5.426276 6.526776 6.825525 6.107149 4.917429 46 H 6.440459 7.428090 7.307356 6.150512 4.919917 47 H 6.779507 7.936376 8.091962 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194596 7.204503 33 H 3.176284 3.711894 4.125813 4.112261 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340582 9.143444 10.514090 11.166328 10.527671 38 H 10.055278 10.628583 12.014146 12.850211 12.390122 39 H 8.143777 8.172669 9.454023 10.591815 10.577439 40 H 5.892800 6.116270 7.454030 8.466879 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150630 8.408828 9.278447 5.630695 6.818246 38 H 11.044619 9.160885 10.911499 7.021582 8.942627 39 H 9.440468 7.427893 9.520348 5.018675 8.083987 40 H 7.126362 6.498536 7.599656 2.751392 5.630533 41 H 3.369672 5.279338 4.275045 3.172778 4.523959 42 H 3.390752 7.975470 4.879328 6.933501 6.066878 43 H 2.136528 7.992443 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272327 2.645040 3.063049 47 H 4.425813 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750241 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803426 10.084950 7.322862 5.424635 42 H 11.096204 12.249367 13.921529 11.566298 9.484656 43 H 9.735222 11.177729 13.144239 11.542877 9.235236 44 H 6.030008 7.106956 9.060919 8.305973 6.113304 45 H 4.832906 5.529053 7.345045 6.678281 4.606712 46 H 5.806806 6.876032 8.452959 6.377237 4.041462 47 H 5.372143 6.964930 8.865008 7.546057 5.158716 48 H 6.702957 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771736 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528263973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000023 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2863 2404. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2460 1408. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000040 0.000000818 0.000000299 2 9 0.000000294 0.000001144 0.000000713 3 9 -0.000000540 0.000000289 -0.000000151 4 8 -0.000000201 -0.000000055 -0.000000132 5 7 0.000000767 -0.000000010 0.000000234 6 7 0.000000932 -0.000000724 0.000000170 7 7 0.000000924 -0.000000518 0.000000267 8 7 -0.000000326 0.000000086 -0.000000041 9 7 -0.000000403 -0.000002098 -0.000001189 10 6 0.000000996 -0.000000915 0.000000258 11 6 0.000001076 -0.000000110 0.000000426 12 6 0.000000447 0.000000096 0.000000416 13 6 0.000000082 0.000000359 0.000000117 14 6 -0.000000221 0.000000720 0.000000228 15 6 -0.000000657 0.000000803 0.000000001 16 6 -0.000000021 0.000000499 0.000000096 17 6 0.000000031 0.000000313 0.000000190 18 6 -0.000000107 -0.000000024 -0.000000069 19 6 -0.000000330 -0.000001776 -0.000000983 20 6 -0.000000201 -0.000000468 -0.000000243 21 6 0.000000020 -0.000000609 -0.000000318 22 6 -0.000000021 -0.000001040 -0.000000533 23 6 -0.000000371 -0.000001268 -0.000000781 24 6 -0.000000481 -0.000001174 -0.000000807 25 6 -0.000000390 -0.000000784 -0.000000529 26 6 -0.000000048 0.000000532 0.000000242 27 6 -0.000000273 0.000000334 -0.000000008 28 6 -0.000000271 0.000000443 0.000000107 29 6 -0.000000185 0.000000904 0.000000306 30 6 0.000000058 0.000001112 0.000000483 31 6 0.000000159 0.000000892 0.000000538 32 1 0.000001109 -0.000001194 0.000000033 33 1 0.000001000 0.000000139 0.000000649 34 1 -0.000000178 -0.000000154 -0.000000157 35 1 -0.000000062 0.000000974 0.000000426 36 1 0.000000074 0.000000346 0.000000216 37 1 0.000000167 -0.000000382 -0.000000100 38 1 0.000000083 -0.000001149 -0.000000504 39 1 -0.000000650 -0.000001388 -0.000000973 40 1 -0.000000560 -0.000000624 -0.000000604 41 1 -0.000000374 0.000000010 -0.000000223 42 1 -0.000000210 0.000001012 0.000000354 43 1 0.000000173 0.000001408 0.000000751 44 1 0.000000689 0.000000498 0.000000554 45 1 0.000000572 0.000000065 0.000000378 46 1 -0.000000893 0.000000552 -0.000000226 47 1 -0.000000875 0.000001088 0.000000045 48 1 -0.000000761 0.000001025 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000033 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 4.64D-11 DEPred=-1.86D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.07807392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 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-0.00000 0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.756921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979819 6.699718 2 9 0 -1.992311 10.817542 2.789942 3 9 0 2.392332 9.343757 -0.040612 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110673 11.215308 5.090258 6 7 0 2.126700 10.941888 5.936916 7 7 0 2.679279 12.653631 4.564464 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199169 11.971752 10 6 0 3.039802 11.829206 5.581818 11 6 0 1.457595 12.233517 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344853 4.380028 15 6 0 -1.370217 7.119797 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277726 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110648 6.362399 10.063649 22 6 0 0.819976 5.786436 10.912739 23 6 0 2.016238 5.273098 10.389649 24 6 0 2.265776 5.345108 9.011977 25 6 0 1.325314 5.920483 8.171768 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284087 1.975300 28 6 0 1.303907 9.708463 0.660227 29 6 0 0.340399 10.492299 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998000 11.886377 6.081035 33 1 0 0.798194 12.634444 3.524740 34 1 0 0.897263 7.979434 5.330464 35 1 0 -2.210774 8.980015 4.144359 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020716 6.775721 10.485749 38 1 0 0.630774 5.739093 11.979698 39 1 0 3.190644 4.948022 8.607391 40 1 0 1.513746 5.969305 7.105194 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941930 11.087652 4.836918 45 1 0 -0.251066 10.115326 6.147009 46 1 0 -0.490821 6.496987 3.635828 47 1 0 -2.265866 6.520277 3.637769 48 1 0 -1.371840 7.427833 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928093 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447373 3.883063 5.609918 2.853087 0.000000 6 N 5.940215 5.185091 6.193176 3.086292 1.350519 7 N 7.633301 5.323900 5.678409 4.517555 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385851 9 N 9.349135 12.699271 13.139704 9.010132 10.180086 10 C 7.220184 5.842962 6.181294 4.074881 2.083277 11 C 6.595758 4.016522 5.282766 3.829022 1.345632 12 C 4.088674 3.015227 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715513 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976481 5.928273 18 C 2.543190 6.359242 8.774849 4.071425 5.348609 19 C 8.188743 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747996 6.061515 21 C 4.699172 8.734744 10.828181 6.070644 7.055279 22 C 6.073735 9.959961 11.623371 6.957529 7.966081 23 C 6.764583 10.225697 11.202770 6.762267 8.013329 24 C 6.297176 9.316252 9.897201 5.605887 7.153557 25 C 4.981849 7.996992 8.961056 4.468056 6.130003 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595487 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008384 6.917914 6.820385 4.797006 3.125481 33 H 6.775792 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257887 10.605625 6.040244 6.851770 37 H 4.423352 8.746757 11.359929 6.573335 7.305072 38 H 6.769947 10.822330 12.672196 7.978541 8.813831 39 H 7.122431 9.754845 9.733846 5.794108 7.481669 40 H 4.926475 7.376939 7.951188 3.621257 5.634091 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150115 2.316543 6.160258 3.362021 2.072114 45 H 3.497713 3.846420 6.772705 2.720713 2.044753 46 H 4.208350 4.651580 5.471096 2.631255 5.190635 47 H 3.463418 4.388636 6.572773 3.946066 5.962721 48 H 4.611393 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196314 11.292817 7.632421 0.000000 10 C 1.321811 1.358183 5.751517 9.978813 0.000000 11 C 2.203509 1.322465 5.677504 11.358562 2.087323 12 C 2.435166 3.603377 3.376510 10.048978 3.474087 13 C 3.297621 4.423127 2.970255 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743764 6.946223 3.172086 10.364843 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040683 8.045465 2.306748 7.760499 7.356300 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263176 10.416542 6.486573 1.163234 9.130115 20 C 5.645799 7.885285 2.462908 5.393072 6.872484 21 C 6.558000 8.809332 3.732671 4.832399 7.739388 22 C 7.283201 9.534987 4.877863 3.510335 8.358314 23 C 7.209314 9.425745 5.089824 2.592202 8.194234 24 C 6.387431 8.565387 4.252133 3.510752 7.376221 25 C 5.554393 7.757650 2.871246 4.833405 6.675351 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395691 4.503187 5.181388 11.507773 4.786468 28 C 5.481038 5.080229 6.530861 12.820565 5.633200 29 C 6.173674 5.529224 7.207713 13.914087 6.303699 30 C 5.914327 5.426687 6.690327 13.789432 6.206284 31 C 4.907492 4.872130 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372883 9.687484 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264266 5.060677 1.905897 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910971 8.933554 3.350827 7.717498 8.209984 37 H 6.924959 9.126960 4.073589 5.635911 8.128595 38 H 8.113081 10.343737 5.835922 3.493380 9.155641 39 H 6.647544 8.716832 4.891954 3.494457 7.518480 40 H 5.144625 7.245274 2.525595 5.647240 6.244034 41 H 4.187488 4.578698 4.923092 10.697839 4.595472 42 H 7.121458 6.255960 8.280707 14.914977 7.129191 43 H 6.711339 6.091823 7.452587 14.704128 6.973311 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526087 4.187405 2.767281 9.223271 3.753217 46 H 5.648324 6.986856 2.989969 9.638034 6.684664 47 H 6.643143 7.932922 3.470415 10.546624 7.753332 48 H 6.086296 6.954978 4.179104 11.326743 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481239 17 C 7.214747 4.789590 4.817586 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396080 8.971878 8.927517 8.919751 9.263264 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388045 6.411979 6.528072 6.146230 6.768953 22 C 9.270431 7.492051 7.594607 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934184 24 C 8.395118 6.839697 6.597519 6.598951 6.872902 25 C 7.416456 5.641257 5.342360 5.236998 5.562459 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417116 2.666546 1.923658 2.469574 3.064858 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626625 6.565111 6.820522 6.312857 7.046651 38 H 10.105393 8.352781 8.556142 8.275191 8.863439 39 H 8.648278 7.296836 6.938613 7.074619 7.214774 40 H 6.871325 5.155314 4.626811 4.613650 4.791255 41 H 4.049918 3.829037 2.726348 3.862652 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011820 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227577 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028467 2.502826 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289688 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097204 31 C 4.534456 6.863058 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076887 8.932430 7.177199 33 H 5.731346 7.622687 7.225765 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741363 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787875 8.672030 13.626737 9.876211 44 H 3.379325 5.139142 5.008471 9.884916 6.130421 45 H 2.556995 3.927562 3.540471 8.132492 4.485901 46 H 2.766967 4.795896 4.187356 8.573590 5.083718 47 H 2.690369 4.482038 4.395355 9.436023 5.582101 48 H 3.436368 5.706806 5.403094 10.241337 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036083 9.076929 9.030518 7.921766 6.711709 27 C 8.697504 9.604557 9.358083 8.135720 7.051854 28 C 10.080746 10.987742 10.716414 9.471841 8.412639 29 C 10.846382 11.853059 11.707766 10.517477 9.376832 30 C 10.332220 11.439079 11.456817 10.361081 9.131164 31 C 8.978942 10.109829 10.189426 9.146402 7.884623 32 H 7.953398 8.405622 8.137997 7.374227 6.863403 33 H 9.106144 10.073640 10.139034 9.241103 8.182297 34 H 5.102326 5.998084 5.845658 4.729275 3.534900 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932168 4.252798 5.275735 5.289113 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246780 9.039200 8.661639 7.387511 6.404977 42 H 11.923426 12.918989 12.744601 11.533594 10.414959 43 H 11.065213 12.224270 12.324733 11.274526 10.011887 44 H 7.094911 8.253654 8.566949 7.790848 6.554484 45 H 5.426255 6.526760 6.825528 6.107168 4.917451 46 H 6.440460 7.428089 7.307348 6.150498 4.919904 47 H 6.779514 7.936380 8.091956 7.127335 5.814935 48 H 7.831840 8.934885 8.934865 7.822090 6.539880 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194578 7.204487 33 H 3.176298 3.711919 4.125838 4.112279 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340562 9.143426 10.514073 11.166310 10.527651 38 H 10.055265 10.628570 12.014134 12.850199 12.390109 39 H 8.143799 8.172692 9.454046 10.591836 10.577459 40 H 5.892825 6.116297 7.454054 8.466902 8.313155 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993953 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861265 8.764085 8.543511 5.214778 5.207965 37 H 9.150610 8.408795 9.278400 5.630678 6.818238 38 H 11.044605 9.160870 10.911471 7.021571 8.942623 39 H 9.440488 7.427993 9.520412 5.018696 8.083992 40 H 7.126384 6.498628 7.599720 2.751424 5.630538 41 H 3.369672 5.279329 4.275073 3.172779 4.523959 42 H 3.390752 7.975450 4.879345 6.933501 6.066877 43 H 2.136528 7.992427 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672528 3.645167 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312117 0.000000 38 H 4.712109 2.456400 0.000000 39 H 6.303042 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803410 10.084939 7.322886 5.424663 42 H 11.096203 12.249349 13.921517 11.566319 9.484678 43 H 9.735217 11.177709 13.144226 11.542896 9.235256 44 H 6.029993 7.106916 9.060893 8.306003 6.113338 45 H 4.832896 5.529013 7.345020 6.678313 4.606752 46 H 5.806810 6.876038 8.452960 6.377218 4.041439 47 H 5.372151 6.964946 8.865018 7.546033 5.158688 48 H 6.702962 8.111827 9.923884 8.087064 5.702577 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053972 4.766584 4.410882 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524808258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000014 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2460 1408. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2818 2697. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000036 0.000000778 0.000000427 2 9 0.000000334 0.000001142 0.000000692 3 9 -0.000000511 0.000000268 -0.000000155 4 8 -0.000000136 -0.000000076 -0.000000118 5 7 0.000000736 -0.000000353 0.000000435 6 7 0.000000681 -0.000000497 0.000000072 7 7 0.000001340 -0.000000575 0.000000420 8 7 -0.000000142 0.000000097 -0.000000124 9 7 -0.000000404 -0.000002096 -0.000001195 10 6 0.000001035 -0.000000790 0.000000102 11 6 0.000000869 -0.000000208 0.000000501 12 6 0.000000600 0.000000269 0.000000354 13 6 -0.000000022 0.000000316 0.000000194 14 6 -0.000000203 0.000000677 0.000000194 15 6 -0.000000732 0.000000869 0.000000019 16 6 -0.000000173 0.000000458 0.000000196 17 6 -0.000000076 0.000000350 0.000000149 18 6 -0.000000146 0.000000009 -0.000000121 19 6 -0.000000373 -0.000001728 -0.000001013 20 6 -0.000000161 -0.000000470 -0.000000338 21 6 -0.000000041 -0.000000625 -0.000000261 22 6 -0.000000080 -0.000001049 -0.000000507 23 6 -0.000000230 -0.000001351 -0.000000745 24 6 -0.000000450 -0.000001159 -0.000000759 25 6 -0.000000412 -0.000000713 -0.000000597 26 6 -0.000000044 0.000000519 0.000000210 27 6 -0.000000250 0.000000296 0.000000013 28 6 -0.000000338 0.000000520 0.000000025 29 6 -0.000000149 0.000000872 0.000000332 30 6 0.000000052 0.000001091 0.000000571 31 6 0.000000081 0.000000933 0.000000447 32 1 0.000001088 -0.000001216 0.000000025 33 1 0.000000937 0.000000214 0.000000548 34 1 -0.000000182 -0.000000151 -0.000000168 35 1 -0.000000037 0.000000990 0.000000434 36 1 0.000000038 0.000000366 0.000000170 37 1 0.000000178 -0.000000433 -0.000000095 38 1 0.000000057 -0.000001162 -0.000000491 39 1 -0.000000633 -0.000001365 -0.000000990 40 1 -0.000000532 -0.000000619 -0.000000570 41 1 -0.000000379 -0.000000003 -0.000000191 42 1 -0.000000212 0.000001014 0.000000357 43 1 0.000000183 0.000001408 0.000000746 44 1 0.000000686 0.000000483 0.000000623 45 1 0.000000582 0.000000064 0.000000311 46 1 -0.000000854 0.000000545 -0.000000209 47 1 -0.000000854 0.000001083 0.000000032 48 1 -0.000000758 0.000001011 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000032 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= -3.14D-11 DEPred=-8.76D-12 R= 3.58D+00 Trust test= 3.58D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.89937255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.117715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090260 6 7 0 2.126698 10.941880 5.936929 7 7 0 2.679305 12.653603 4.564463 8 7 0 -0.489482 7.380063 6.492418 9 7 0 3.766431 4.199192 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457618 12.233498 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119803 3.456186 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819963 5.786411 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265796 5.345152 9.011982 25 6 0 1.325331 5.920522 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081052 33 1 0 0.798228 12.634424 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020746 6.775660 10.485742 38 1 0 0.630749 5.739042 11.979690 39 1 0 3.190677 4.948095 8.607399 40 1 0 1.513774 5.969367 7.105201 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447383 3.883069 5.609921 2.853082 0.000000 6 N 5.940216 5.185097 6.193193 3.086294 1.350519 7 N 7.633311 5.323911 5.678403 4.517541 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180067 10 C 7.220188 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829008 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747995 6.061507 21 C 4.699171 8.734755 10.828188 6.070654 7.055294 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764583 10.225696 11.202767 6.762264 8.013314 24 C 6.297177 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961043 4.468040 6.129966 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106990 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746778 11.359945 6.573354 7.305109 38 H 6.769946 10.822344 12.672207 7.978553 8.813852 39 H 7.122434 9.754827 9.733823 5.794085 7.481612 40 H 4.926479 7.376921 7.951164 3.621225 5.634030 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160255 3.362021 2.072115 45 H 3.497722 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631255 5.190633 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203508 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130079 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558009 8.809344 3.732674 4.832399 7.739396 22 C 7.283204 9.534990 4.877865 3.510335 8.358314 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387383 8.565329 4.252131 3.510752 7.376160 25 C 5.554346 7.757597 2.871243 4.833405 6.675295 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481053 5.080226 6.530860 12.820560 5.633211 29 C 6.173689 5.529227 7.207712 13.914083 6.303713 30 C 5.914338 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687437 1.081956 33 H 3.232378 2.149389 6.170390 12.301044 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924990 9.127000 4.073595 5.635910 8.128630 38 H 8.113097 10.343758 5.835925 3.493380 9.155658 39 H 6.647475 8.716748 4.891951 3.494457 7.518394 40 H 5.144553 7.245193 2.525590 5.647239 6.243951 41 H 4.187501 4.578687 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711351 6.091836 7.452587 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789599 4.817589 3.915574 4.672451 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971872 8.927514 8.919752 9.263271 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270439 7.492064 7.594614 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395072 6.839675 6.597507 6.598949 6.872912 25 C 7.416413 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671580 37 H 8.626667 6.565146 6.820542 6.312863 7.046646 38 H 10.105416 8.352804 8.556155 8.275195 8.863438 39 H 8.648210 7.296801 6.938592 7.074615 7.214788 40 H 6.871257 5.155274 4.626785 4.613645 4.791272 41 H 4.049902 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076872 8.932386 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573600 5.083722 47 H 2.690368 4.482031 4.395354 9.436032 5.582104 48 H 3.436368 5.706803 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697513 9.604563 9.358080 8.135707 7.051840 28 C 10.080754 10.987748 10.716411 9.471828 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953402 8.405617 8.137959 7.374158 6.863341 33 H 9.106164 10.073651 10.139018 9.241062 8.182260 34 H 5.102334 5.998090 5.845656 4.729262 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923435 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224277 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790831 6.554467 45 H 5.426275 6.526776 6.825525 6.107149 4.917430 46 H 6.440459 7.428091 7.307357 6.150512 4.919917 47 H 6.779507 7.936377 8.091963 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194596 7.204503 33 H 3.176285 3.711895 4.125814 4.112262 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340581 9.143443 10.514089 11.166327 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172669 9.454024 10.591815 10.577440 40 H 5.892801 6.116271 7.454031 8.466880 8.313135 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150629 8.408826 9.278445 5.630694 6.818245 38 H 11.044618 9.160883 10.911498 7.021582 8.942627 39 H 9.440469 7.427895 9.520349 5.018675 8.083987 40 H 7.126363 6.498539 7.599658 2.751393 5.630533 41 H 3.369672 5.279338 4.275046 3.172778 4.523959 42 H 3.390752 7.975469 4.879329 6.933501 6.066878 43 H 2.136528 7.992443 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272328 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061888 7.887109 5.750241 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084950 7.322863 5.424635 42 H 11.096204 12.249367 13.921528 11.566299 9.484657 43 H 9.735222 11.177728 13.144239 11.542878 9.235237 44 H 6.030009 7.106954 9.060919 8.305974 6.113305 45 H 4.832906 5.529051 7.345044 6.678282 4.606713 46 H 5.806806 6.876033 8.452959 6.377237 4.041461 47 H 5.372143 6.964931 8.865009 7.546057 5.158716 48 H 6.702957 8.111825 9.923884 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766586 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528099902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1363 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2958 930. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000048 0.000000819 0.000000319 2 9 0.000000305 0.000001140 0.000000711 3 9 -0.000000533 0.000000284 -0.000000152 4 8 -0.000000194 -0.000000059 -0.000000124 5 7 0.000000820 -0.000000020 0.000000252 6 7 0.000000887 -0.000000721 0.000000183 7 7 0.000000938 -0.000000538 0.000000275 8 7 -0.000000283 0.000000075 -0.000000021 9 7 -0.000000394 -0.000002105 -0.000001181 10 6 0.000001000 -0.000000907 0.000000240 11 6 0.000001007 -0.000000105 0.000000402 12 6 0.000000470 0.000000132 0.000000403 13 6 0.000000069 0.000000336 0.000000136 14 6 -0.000000209 0.000000708 0.000000217 15 6 -0.000000675 0.000000814 -0.000000002 16 6 -0.000000048 0.000000501 0.000000128 17 6 0.000000037 0.000000322 0.000000160 18 6 -0.000000104 -0.000000026 -0.000000076 19 6 -0.000000339 -0.000001766 -0.000000990 20 6 -0.000000200 -0.000000461 -0.000000271 21 6 0.000000012 -0.000000610 -0.000000314 22 6 -0.000000037 -0.000001036 -0.000000530 23 6 -0.000000351 -0.000001280 -0.000000781 24 6 -0.000000481 -0.000001167 -0.000000806 25 6 -0.000000394 -0.000000774 -0.000000539 26 6 -0.000000051 0.000000534 0.000000234 27 6 -0.000000265 0.000000326 -0.000000004 28 6 -0.000000284 0.000000460 0.000000094 29 6 -0.000000181 0.000000899 0.000000310 30 6 0.000000059 0.000001108 0.000000499 31 6 0.000000145 0.000000900 0.000000521 32 1 0.000001125 -0.000001200 0.000000047 33 1 0.000001004 0.000000143 0.000000651 34 1 -0.000000187 -0.000000146 -0.000000168 35 1 -0.000000059 0.000000981 0.000000425 36 1 0.000000064 0.000000348 0.000000212 37 1 0.000000168 -0.000000390 -0.000000099 38 1 0.000000078 -0.000001149 -0.000000502 39 1 -0.000000649 -0.000001387 -0.000000978 40 1 -0.000000556 -0.000000627 -0.000000593 41 1 -0.000000379 0.000000010 -0.000000218 42 1 -0.000000210 0.000001013 0.000000353 43 1 0.000000174 0.000001408 0.000000750 44 1 0.000000689 0.000000492 0.000000567 45 1 0.000000575 0.000000067 0.000000366 46 1 -0.000000884 0.000000551 -0.000000222 47 1 -0.000000870 0.000001087 0.000000042 48 1 -0.000000760 0.000001020 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000027 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 1.09D-11 DEPred=-8.12D-12 R=-1.34D+00 Trust test=-1.34D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.31696409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.472562D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343755 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090258 6 7 0 2.126700 10.941887 5.936918 7 7 0 2.679283 12.653627 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971753 10 6 0 3.039804 11.829203 5.581819 11 6 0 1.457598 12.233514 4.281789 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277724 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681219 11.261765 20 6 0 0.123520 6.433291 8.681887 21 6 0 -0.110651 6.362393 10.063648 22 6 0 0.819974 5.786431 10.912738 23 6 0 2.016239 5.273100 10.389649 24 6 0 2.265780 5.345116 9.011978 25 6 0 1.325317 5.920490 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081037 33 1 0 0.798199 12.634441 3.524737 34 1 0 0.897262 7.979434 5.330464 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070149 8.961173 37 1 0 -1.020722 6.775709 10.485748 38 1 0 0.630769 5.739083 11.979696 39 1 0 3.190650 4.948036 8.607393 40 1 0 1.513751 5.969317 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087653 4.836917 45 1 0 -0.251066 10.115326 6.147008 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447375 3.883064 5.609918 2.853086 0.000000 6 N 5.940215 5.185092 6.193179 3.086292 1.350519 7 N 7.633303 5.323901 5.678408 4.517552 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139703 9.010132 10.180084 10 C 7.220185 5.842963 6.181296 4.074880 2.083277 11 C 6.595761 4.016524 5.282764 3.829020 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240494 7.975552 9.180439 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828182 6.070646 7.055283 22 C 6.073735 9.959963 11.623372 6.957531 7.966083 23 C 6.764583 10.225697 11.202770 6.762266 8.013327 24 C 6.297176 9.316251 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008384 6.917915 6.820388 4.797005 3.125481 33 H 6.775796 3.409984 5.107014 4.323309 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257888 10.605625 6.040245 6.851771 37 H 4.423352 8.746761 11.359932 6.573339 7.305079 38 H 6.769947 10.822333 12.672198 7.978543 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481659 40 H 4.926476 7.376936 7.951184 3.621251 5.634080 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374775 2.555546 4.510125 5.769686 5.443067 44 H 4.150119 2.316543 6.160258 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572772 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196310 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358559 2.087324 12 C 2.435166 3.603377 3.376510 10.048977 3.474087 13 C 3.297621 4.423126 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364844 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040683 8.045466 2.306748 7.760499 7.356301 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387423 8.565378 4.252132 3.510752 7.376211 25 C 5.554385 7.757641 2.871245 4.833405 6.675342 26 C 4.022034 4.382244 4.426713 11.344538 4.658217 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173677 5.529224 7.207713 13.914087 6.303702 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687478 1.081956 33 H 3.232378 2.149389 6.170396 12.301064 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933556 3.350827 7.717498 8.209984 37 H 6.924966 9.126969 4.073590 5.635911 8.128603 38 H 8.113085 10.343743 5.835922 3.493380 9.155646 39 H 6.647532 8.716818 4.891954 3.494457 7.518465 40 H 5.144612 7.245259 2.525594 5.647240 6.244019 41 H 4.187490 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129194 43 H 6.711341 6.091825 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767281 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638035 6.684663 47 H 6.643143 7.932921 3.470416 10.546626 7.753332 48 H 6.086297 6.954977 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885111 23 C 9.277144 7.683348 7.628590 7.543234 7.934185 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416449 5.641253 5.342358 5.236998 5.562461 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770057 4.655052 29 C 4.715409 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131747 5.747480 5.876875 4.951728 5.671583 37 H 8.626634 6.565118 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648267 7.296829 6.938609 7.074618 7.214777 40 H 6.871313 5.155306 4.626806 4.613649 4.791258 41 H 4.049915 3.829037 2.726348 3.862651 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788826 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779102 7.959118 7.076885 8.932424 7.177196 33 H 5.731346 7.622689 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139144 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482036 4.395355 9.436024 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030517 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846384 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439081 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884622 32 H 7.953400 8.405623 8.137992 7.374215 6.863393 33 H 9.106149 10.073643 10.139032 9.241096 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246782 9.039202 8.661639 7.387509 6.404974 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790845 6.554481 45 H 5.426259 6.526764 6.825528 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150500 4.919906 47 H 6.779512 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433245 7.194581 7.204489 33 H 3.176296 3.711916 4.125835 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850201 12.390112 39 H 8.143795 8.172688 9.454042 10.591832 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764085 8.543514 5.214778 5.207965 37 H 9.150613 8.408802 9.278409 5.630681 6.818240 38 H 11.044608 9.160875 10.911477 7.021573 8.942624 39 H 9.440484 7.427976 9.520401 5.018692 8.083991 40 H 7.126380 6.498612 7.599709 2.751419 5.630537 41 H 3.369672 5.279331 4.275069 3.172779 4.523959 42 H 3.390752 7.975453 4.879343 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645036 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511968 48 H 3.061890 7.887106 5.750250 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803413 10.084942 7.322883 5.424659 42 H 11.096203 12.249353 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144228 11.542893 9.235252 44 H 6.029996 7.106923 9.060899 8.305998 6.113331 45 H 4.832898 5.529021 7.345025 6.678308 4.606745 46 H 5.806809 6.876037 8.452960 6.377221 4.041443 47 H 5.372149 6.964943 8.865016 7.546037 5.158693 48 H 6.702960 8.111826 9.923883 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494477 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525148487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2128 321. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000042 0.000000780 0.000000400 2 9 0.000000333 0.000001143 0.000000693 3 9 -0.000000514 0.000000270 -0.000000155 4 8 -0.000000152 -0.000000071 -0.000000122 5 7 0.000000758 -0.000000251 0.000000365 6 7 0.000000726 -0.000000531 0.000000119 7 7 0.000001219 -0.000000546 0.000000325 8 7 -0.000000158 0.000000093 -0.000000104 9 7 -0.000000357 -0.000002126 -0.000001152 10 6 0.000001023 -0.000000855 0.000000168 11 6 0.000000915 -0.000000194 0.000000500 12 6 0.000000568 0.000000228 0.000000357 13 6 -0.000000005 0.000000325 0.000000184 14 6 -0.000000197 0.000000681 0.000000196 15 6 -0.000000722 0.000000858 0.000000018 16 6 -0.000000195 0.000000472 0.000000169 17 6 -0.000000050 0.000000345 0.000000143 18 6 -0.000000140 -0.000000001 -0.000000095 19 6 -0.000000571 -0.000001607 -0.000001193 20 6 -0.000000180 -0.000000457 -0.000000355 21 6 -0.000000007 -0.000000646 -0.000000215 22 6 0.000000043 -0.000001101 -0.000000552 23 6 -0.000000191 -0.000001372 -0.000000701 24 6 -0.000000471 -0.000001168 -0.000000629 25 6 -0.000000361 -0.000000746 -0.000000569 26 6 -0.000000036 0.000000516 0.000000218 27 6 -0.000000256 0.000000300 0.000000016 28 6 -0.000000328 0.000000507 0.000000035 29 6 -0.000000149 0.000000875 0.000000325 30 6 0.000000047 0.000001097 0.000000564 31 6 0.000000085 0.000000928 0.000000461 32 1 0.000001106 -0.000001207 0.000000032 33 1 0.000000969 0.000000190 0.000000584 34 1 -0.000000174 -0.000000153 -0.000000165 35 1 -0.000000040 0.000000989 0.000000435 36 1 0.000000034 0.000000360 0.000000186 37 1 0.000000156 -0.000000429 -0.000000097 38 1 0.000000044 -0.000001160 -0.000000524 39 1 -0.000000658 -0.000001343 -0.000000994 40 1 -0.000000534 -0.000000608 -0.000000587 41 1 -0.000000382 -0.000000001 -0.000000196 42 1 -0.000000211 0.000001015 0.000000355 43 1 0.000000182 0.000001409 0.000000746 44 1 0.000000686 0.000000488 0.000000619 45 1 0.000000580 0.000000064 0.000000320 46 1 -0.000000861 0.000000548 -0.000000211 47 1 -0.000000856 0.000001083 0.000000034 48 1 -0.000000758 0.000001013 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000037 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= 1.27D-11 DEPred=-5.47D-12 R=-2.33D+00 Trust test=-2.33D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.79070060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 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1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.09536 A59 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09002 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00000 -0.00000 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00000 -0.00000 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00000 -0.00000 -1.13757 D37 0.97682 0.00000 0.00000 -0.00000 -0.00000 0.97682 D38 3.09100 -0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07121 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 -0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02610 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D47 -1.08139 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00077 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.201770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699717 2 9 0 -1.992311 10.817551 2.789944 3 9 0 2.392319 9.343743 -0.040619 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110684 11.215300 5.090258 6 7 0 2.126700 10.941880 5.936930 7 7 0 2.679312 12.653598 4.564458 8 7 0 -0.489483 7.380065 6.492420 9 7 0 3.766431 4.199194 11.971754 10 6 0 3.039816 11.829183 5.581827 11 6 0 1.457625 12.233495 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370232 7.119806 3.456188 16 6 0 -1.475518 7.895927 5.810565 17 6 0 -2.183675 7.277716 8.054574 18 6 0 -0.864122 7.030264 7.772279 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110672 6.362355 10.063643 22 6 0 0.819956 5.786397 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265803 5.345169 9.011985 25 6 0 1.325338 5.920537 8.171775 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284080 1.975296 28 6 0 1.303897 9.708455 0.660223 29 6 0 0.340392 10.492295 0.044439 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998010 11.886349 6.081051 33 1 0 0.798235 12.634419 3.524718 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980027 4.144366 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020760 6.775633 10.485740 38 1 0 0.630736 5.739016 11.979687 39 1 0 3.190690 4.948123 8.607404 40 1 0 1.513787 5.969394 7.105206 41 1 0 1.961270 8.671025 2.422525 42 1 0 0.463671 10.805037 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941921 11.087662 4.836915 45 1 0 -0.251066 10.115331 6.147007 46 1 0 -0.490836 6.496993 3.635825 47 1 0 -2.265881 6.520288 3.637774 48 1 0 -1.371858 7.427843 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447387 3.883069 5.609921 2.853082 0.000000 6 N 5.940219 5.185097 6.193197 3.086296 1.350519 7 N 7.633316 5.323911 5.678401 4.517538 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180065 10 C 7.220191 5.842971 6.181307 4.074874 2.083277 11 C 6.595777 4.016532 5.282750 3.829005 1.345632 12 C 4.088689 3.015227 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932420 4.269136 17 C 1.714591 6.346919 9.525772 4.976484 5.928283 18 C 2.543190 6.359246 8.774848 4.071426 5.348609 19 C 8.188744 11.582808 12.240490 7.975549 9.180422 20 C 3.982807 7.642870 9.471024 4.747996 6.061509 21 C 4.699171 8.734761 10.828192 6.070659 7.055306 22 C 6.073734 9.959974 11.623380 6.957541 7.966099 23 C 6.764584 10.225696 11.202767 6.762264 8.013314 24 C 6.297178 9.316239 9.897183 5.605869 7.153509 25 C 4.981852 7.996977 8.961038 4.468035 6.129954 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714081 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008387 6.917924 6.820406 4.797002 3.125481 33 H 6.775817 3.409993 5.106984 4.323289 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040247 6.851782 37 H 4.423350 8.746787 11.359953 6.573363 7.305130 38 H 6.769945 10.822351 12.672213 7.978560 8.813868 39 H 7.122435 9.754820 9.733815 5.794076 7.481594 40 H 4.926480 7.376913 7.951155 3.621212 5.634007 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150138 2.316543 6.160255 3.362021 2.072115 45 H 3.497726 3.846417 6.772706 2.720715 2.044752 46 H 4.208342 4.651577 5.471089 2.631256 5.190632 47 H 3.463404 4.388636 6.572770 3.946067 5.962721 48 H 4.611385 3.467148 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447359 0.000000 9 N 9.196284 11.292776 7.632421 0.000000 10 C 1.321811 1.358183 5.751502 9.978771 0.000000 11 C 2.203509 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474086 13 C 3.297625 4.423121 2.970253 10.011172 4.295849 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743768 6.946216 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040683 8.045474 2.306748 7.760500 7.356302 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263149 10.416505 6.486573 1.163234 9.130076 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558022 8.809357 3.732675 4.832399 7.739409 22 C 7.283215 9.535001 4.877866 3.510335 8.358325 23 C 7.209290 9.425714 5.089825 2.592202 8.194201 24 C 6.387370 8.565315 4.252130 3.510752 7.376145 25 C 5.554332 7.757582 2.871242 4.833405 6.675280 26 C 4.022044 4.382242 4.426712 11.344535 4.658224 27 C 4.395707 4.503180 5.181386 11.507768 4.786478 28 C 5.481056 5.080225 6.530860 12.820560 5.633213 29 C 6.173691 5.529227 7.207712 13.914083 6.303715 30 C 5.914340 5.426695 6.690327 13.789428 6.206298 31 C 4.907503 4.872136 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687433 1.081956 33 H 3.232378 2.149389 6.170389 12.301041 3.147187 34 H 3.264262 5.060658 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947666 6.144324 36 H 6.910973 8.933567 3.350827 7.717501 8.209988 37 H 6.925013 9.127024 4.073597 5.635910 8.128653 38 H 8.113114 10.343777 5.835926 3.493380 9.155676 39 H 6.647453 8.716722 4.891949 3.494457 7.518368 40 H 5.144527 7.245166 2.525587 5.647239 6.243923 41 H 4.187504 4.578684 4.923089 10.697834 4.595477 42 H 7.121476 6.255965 8.280706 14.914972 7.129208 43 H 6.711352 6.091836 7.452588 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526081 4.187406 2.767279 9.223266 3.753214 46 H 5.648327 6.986843 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546634 7.753330 48 H 6.086303 6.954972 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214761 4.789602 4.817591 3.915574 4.672449 18 C 6.681893 4.387864 4.269908 3.670713 4.346585 19 C 10.396054 8.971871 8.927514 8.919752 9.263272 20 C 7.401562 5.369090 5.282514 4.933461 5.478187 21 C 8.388074 6.412007 6.528088 6.146235 6.768950 22 C 9.270450 7.492072 7.594619 7.344523 7.885111 23 C 9.277126 7.683344 7.628588 7.543235 7.934192 24 C 8.395060 6.839668 6.597502 6.598949 6.872916 25 C 7.416400 5.641227 5.342341 5.236995 5.562473 26 C 3.319586 2.518513 1.525002 2.538038 2.997855 27 C 3.753812 3.588187 2.534659 3.622758 3.664213 28 C 4.417594 4.729976 3.809727 4.770056 4.655050 29 C 4.715405 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081053 2.858480 3.602578 4.874222 5.926036 34 H 4.417099 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131762 5.747492 5.876879 4.951727 5.671577 37 H 8.626689 6.565163 6.820552 6.312867 7.046644 38 H 10.105433 8.352816 8.556162 8.275197 8.863436 39 H 8.648189 7.296788 6.938584 7.074614 7.214793 40 H 6.871233 5.155257 4.626774 4.613643 4.791278 41 H 4.049898 3.829037 2.726348 3.862650 3.817544 42 H 5.548066 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716418 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092718 4.227578 2.788825 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171189 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616156 11.491182 7.769879 32 H 6.779096 7.959116 7.076874 8.932382 7.177176 33 H 5.731349 7.622706 7.225770 11.308410 8.093553 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741355 2.729880 4.583012 2.163436 38 H 6.866341 5.069026 4.648033 2.675585 3.408045 39 H 6.187516 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035372 2.687914 4.592330 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379334 5.139161 5.008482 9.884912 6.130427 45 H 2.556997 3.927576 3.540478 8.132488 4.485904 46 H 2.766967 4.795891 4.187358 8.573601 5.083723 47 H 2.690367 4.482027 4.395353 9.436032 5.582104 48 H 3.436368 5.706801 5.403095 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036098 9.076941 9.030516 7.921749 6.711691 27 C 8.697517 9.604568 9.358080 8.135703 7.051835 28 C 10.080759 10.987753 10.716411 9.471824 8.412621 29 C 10.846396 11.853070 11.707764 10.517461 9.376816 30 C 10.332235 11.439090 11.456815 10.361066 9.131149 31 C 8.978957 10.109841 10.189425 9.146387 7.884608 32 H 7.953416 8.405629 8.137956 7.374141 6.863324 33 H 9.106176 10.073661 10.139018 9.241051 8.182248 34 H 5.102339 5.998094 5.845656 4.729258 3.534879 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932161 4.252795 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246792 9.039210 8.661635 7.387492 6.404957 42 H 11.923439 12.918999 12.744598 11.533578 10.414943 43 H 11.065228 12.224282 12.324731 11.274512 10.011873 44 H 7.094942 8.253678 8.566949 7.790824 6.554459 45 H 5.426286 6.526784 6.825526 6.107142 4.917421 46 H 6.440458 7.428090 7.307358 6.150516 4.919922 47 H 6.779503 7.936373 8.091964 7.127356 5.814957 48 H 7.831839 8.934887 8.934873 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194598 7.204505 33 H 3.176280 3.711889 4.125808 4.112257 3.624209 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340591 9.143452 10.514098 11.166336 10.527679 38 H 10.055285 10.628589 12.014152 12.850218 12.390128 39 H 8.143770 8.172661 9.454016 10.591808 10.577433 40 H 5.892791 6.116261 7.454021 8.466871 8.313126 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653333 4.731677 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926181 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044008 4.993935 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861271 8.764084 8.543535 5.214780 5.207965 37 H 9.150639 8.408850 9.278466 5.630703 6.818249 38 H 11.044625 9.160903 10.911514 7.021588 8.942629 39 H 9.440461 7.427866 9.520329 5.018668 8.083985 40 H 7.126354 6.498509 7.599636 2.751379 5.630530 41 H 3.369672 5.279341 4.275040 3.172778 4.523958 42 H 3.390752 7.975472 4.879324 6.933501 6.066878 43 H 2.136528 7.992445 4.119443 6.556798 4.579393 44 H 2.813769 5.156423 2.672538 3.645167 2.555729 45 H 4.109713 4.603858 3.784605 2.558796 3.023236 46 H 4.246722 7.427923 6.272324 2.645041 3.063049 47 H 4.425812 8.602357 6.839897 3.872952 2.511969 48 H 3.061887 7.887110 5.750238 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312096 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303054 4.960267 4.307108 0.000000 40 H 4.764327 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803434 10.084956 7.322854 5.424625 42 H 11.096205 12.249375 13.921535 11.566291 9.484648 43 H 9.735223 11.177738 13.144246 11.542871 9.235229 44 H 6.030013 7.106971 9.060931 8.305962 6.113290 45 H 4.832911 5.529070 7.345057 6.678269 4.606696 46 H 5.806804 6.876030 8.452957 6.377243 4.041470 47 H 5.372139 6.964923 8.865004 7.546065 5.158727 48 H 6.702955 8.111823 9.923882 8.087081 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771736 0.000000 46 H 3.494472 6.390173 6.053967 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528134467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000018 -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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2042 60. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000042 0.000000812 0.000000330 2 9 0.000000294 0.000001143 0.000000716 3 9 -0.000000537 0.000000288 -0.000000150 4 8 -0.000000173 -0.000000063 -0.000000132 5 7 0.000000697 -0.000000129 0.000000282 6 7 0.000000922 -0.000000695 0.000000158 7 7 0.000001037 -0.000000588 0.000000396 8 7 -0.000000295 0.000000098 -0.000000090 9 7 -0.000000436 -0.000002076 -0.000001219 10 6 0.000001007 -0.000000808 0.000000152 11 6 0.000001077 -0.000000084 0.000000429 12 6 0.000000458 0.000000123 0.000000410 13 6 0.000000050 0.000000348 0.000000130 14 6 -0.000000216 0.000000727 0.000000237 15 6 -0.000000669 0.000000809 0.000000002 16 6 0.000000001 0.000000472 0.000000139 17 6 -0.000000007 0.000000321 0.000000175 18 6 -0.000000131 -0.000000018 -0.000000066 19 6 -0.000000188 -0.000001862 -0.000000853 20 6 -0.000000181 -0.000000478 -0.000000232 21 6 -0.000000027 -0.000000587 -0.000000342 22 6 -0.000000118 -0.000000999 -0.000000508 23 6 -0.000000367 -0.000001273 -0.000000786 24 6 -0.000000471 -0.000001163 -0.000000907 25 6 -0.000000416 -0.000000759 -0.000000574 26 6 -0.000000064 0.000000540 0.000000239 27 6 -0.000000258 0.000000328 -0.000000016 28 6 -0.000000281 0.000000457 0.000000097 29 6 -0.000000188 0.000000902 0.000000315 30 6 0.000000071 0.000001105 0.000000483 31 6 0.000000155 0.000000898 0.000000523 32 1 0.000001084 -0.000001207 0.000000029 33 1 0.000000954 0.000000160 0.000000606 34 1 -0.000000190 -0.000000153 -0.000000154 35 1 -0.000000058 0.000000976 0.000000422 36 1 0.000000084 0.000000352 0.000000202 37 1 0.000000187 -0.000000387 -0.000000104 38 1 0.000000085 -0.000001147 -0.000000474 39 1 -0.000000631 -0.000001404 -0.000000979 40 1 -0.000000564 -0.000000631 -0.000000586 41 1 -0.000000371 0.000000008 -0.000000218 42 1 -0.000000210 0.000001012 0.000000356 43 1 0.000000173 0.000001407 0.000000753 44 1 0.000000689 0.000000499 0.000000554 45 1 0.000000580 0.000000064 0.000000369 46 1 -0.000000886 0.000000550 -0.000000224 47 1 -0.000000872 0.000001088 0.000000043 48 1 -0.000000760 0.000001023 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000034 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -4.23D-11 DEPred=-1.20D-11 R= 3.52D+00 Trust test= 3.52D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.52214582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 -0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00001 0.00001 2.58366 D16 0.54527 0.00000 0.00000 0.00001 0.00001 0.54528 D17 1.55609 0.00000 0.00000 0.00001 0.00001 1.55611 D18 -0.59005 0.00000 0.00000 0.00002 0.00002 -0.59003 D19 -2.62843 0.00000 0.00000 0.00002 0.00002 -2.62841 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 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0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.101909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965495 7.979816 6.699717 2 9 0 -1.992311 10.817544 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083741 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936918 7 7 0 2.679285 12.653625 4.564464 8 7 0 -0.489480 7.380059 6.492418 9 7 0 3.766422 4.199174 11.971753 10 6 0 3.039805 11.829201 5.581819 11 6 0 1.457600 12.233513 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981144 4.681221 11.261765 20 6 0 0.123520 6.433291 8.681887 21 6 0 -0.110652 6.362392 10.063648 22 6 0 0.819973 5.786430 10.912738 23 6 0 2.016239 5.273101 10.389649 24 6 0 2.265781 5.345119 9.011979 25 6 0 1.325318 5.920493 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436038 2.100111 32 1 0 3.998002 11.886371 6.081038 33 1 0 0.798201 12.634440 3.524737 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020724 6.775706 10.485747 38 1 0 0.630768 5.739080 11.979696 39 1 0 3.190652 4.948040 8.607393 40 1 0 1.513753 5.969320 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941928 11.087654 4.836917 45 1 0 -0.251066 10.115327 6.147008 46 1 0 -0.490824 6.496988 3.635827 47 1 0 -2.265869 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883065 5.609919 2.853086 0.000000 6 N 5.940216 5.185092 6.193180 3.086292 1.350519 7 N 7.633304 5.323902 5.678409 4.517552 2.192204 8 N 2.556038 5.270970 7.405500 2.759833 4.385849 9 N 9.349135 12.699270 13.139703 9.010132 10.180082 10 C 7.220186 5.842964 6.181296 4.074880 2.083277 11 C 6.595762 4.016524 5.282764 3.829020 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240494 7.975552 9.180437 20 C 3.982807 7.642868 9.471026 4.747996 6.061513 21 C 4.699172 8.734747 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202770 6.762266 8.013326 24 C 6.297176 9.316250 9.897198 5.605884 7.153548 25 C 4.981850 7.996989 8.961053 4.468053 6.129994 26 C 5.268144 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844373 3.617332 2.353043 4.949958 5.155224 30 C 6.932237 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917916 6.820389 4.797005 3.125481 33 H 6.775797 3.409985 5.107013 4.323308 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746762 11.359933 6.573340 7.305081 38 H 6.769947 10.822334 12.672199 7.978544 8.813837 39 H 7.122432 9.754841 9.733841 5.794102 7.481655 40 H 4.926476 7.376935 7.951182 3.621250 5.634076 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447370 0.000000 9 N 9.196308 11.292809 7.632421 0.000000 10 C 1.321811 1.358183 5.751514 9.978804 0.000000 11 C 2.203509 1.322465 5.677502 11.358557 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040683 8.045467 2.306748 7.760499 7.356301 18 C 5.254934 7.380242 1.378678 6.862403 6.562661 19 C 8.263171 10.416535 6.486573 1.163234 9.130107 20 C 5.645796 7.885282 2.462908 5.393072 6.872481 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534988 4.877864 3.510335 8.358315 23 C 7.209309 9.425739 5.089825 2.592202 8.194228 24 C 6.387420 8.565374 4.252132 3.510752 7.376207 25 C 5.554382 7.757638 2.871245 4.833405 6.675338 26 C 4.022034 4.382244 4.426713 11.344538 4.658218 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481041 5.080229 6.530861 12.820565 5.633202 29 C 6.173677 5.529225 7.207713 13.914087 6.303702 30 C 5.914329 5.426689 6.690327 13.789431 6.206287 31 C 4.907493 4.872132 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372879 9.687474 1.081956 33 H 3.232378 2.149389 6.170395 12.301062 3.147187 34 H 3.264265 5.060674 1.905897 8.162669 4.412978 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933557 3.350827 7.717498 8.209985 37 H 6.924968 9.126971 4.073591 5.635911 8.128605 38 H 8.113086 10.343743 5.835922 3.493380 9.155646 39 H 6.647527 8.716812 4.891954 3.494457 7.518459 40 H 5.144607 7.245255 2.525593 5.647240 6.244014 41 H 4.187490 4.578697 4.923092 10.697839 4.595473 42 H 7.121461 6.255962 8.280707 14.914976 7.129195 43 H 6.711342 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223270 3.753217 46 H 5.648325 6.986855 2.989971 9.638037 6.684663 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396075 8.971876 8.927517 8.919751 9.263266 20 C 7.401568 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411984 6.528075 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277143 7.683347 7.628590 7.543234 7.934186 24 C 8.395107 6.839691 6.597516 6.598951 6.872905 25 C 7.416446 5.641252 5.342357 5.236998 5.562462 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753824 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220125 6.638137 7.643813 33 H 1.081054 2.858479 3.602588 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626636 6.565120 6.820527 6.312858 7.046650 38 H 10.105399 8.352787 8.556146 8.275192 8.863439 39 H 8.648262 7.296827 6.938608 7.074618 7.214778 40 H 6.871309 5.155304 4.626804 4.613649 4.791260 41 H 4.049915 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.223000 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979249 4.406237 3.774358 2.452339 2.424906 23 C 6.327683 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944613 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992589 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616154 11.491184 7.769878 32 H 6.779102 7.959119 7.076884 8.932421 7.177195 33 H 5.731346 7.622690 7.225766 11.308428 8.093556 34 H 2.422300 4.171969 3.156873 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883568 4.634031 2.675963 3.408639 40 H 3.784651 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379327 5.139146 5.008474 9.884915 6.130422 45 H 2.556995 3.927565 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036086 9.076931 9.030517 7.921763 6.711706 27 C 8.697507 9.604559 9.358083 8.135717 7.051851 28 C 10.080748 10.987744 10.716413 9.471839 8.412636 29 C 10.846385 11.853061 11.707766 10.517475 9.376829 30 C 10.332223 11.439081 11.456816 10.361078 9.131162 31 C 8.978944 10.109831 10.189426 9.146400 7.884621 32 H 7.953400 8.405623 8.137989 7.374211 6.863389 33 H 9.106149 10.073643 10.139031 9.241093 8.182289 34 H 5.102328 5.998086 5.845658 4.729272 3.534896 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289115 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246783 9.039202 8.661638 7.387508 6.404974 42 H 11.923428 12.918991 12.744600 11.533591 10.414956 43 H 11.065215 12.224272 12.324732 11.274523 10.011885 44 H 7.094916 8.253658 8.566949 7.790844 6.554480 45 H 5.426260 6.526764 6.825527 6.107164 4.917446 46 H 6.440460 7.428090 7.307351 6.150502 4.919907 47 H 6.779513 7.936379 8.091958 7.127340 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539883 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626023 5.614250 6.433245 7.194582 7.204490 33 H 3.176296 3.711915 4.125834 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340567 9.143430 10.514077 11.166314 10.527656 38 H 10.055269 10.628574 12.014137 12.850202 12.390112 39 H 8.143794 8.172687 9.454041 10.591831 10.577455 40 H 5.892819 6.116291 7.454049 8.466897 8.313150 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653338 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044017 4.993950 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861267 8.764085 8.543515 5.214778 5.207965 37 H 9.150614 8.408804 9.278411 5.630682 6.818240 38 H 11.044609 9.160875 10.911478 7.021574 8.942624 39 H 9.440483 7.427970 9.520397 5.018691 8.083991 40 H 7.126379 6.498607 7.599705 2.751417 5.630537 41 H 3.369672 5.279331 4.275069 3.172779 4.523959 42 H 3.390752 7.975454 4.879343 6.933501 6.066877 43 H 2.136528 7.992430 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672530 3.645167 2.555726 45 H 4.109714 4.603861 3.784601 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645037 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511967 48 H 3.061889 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312113 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803414 10.084942 7.322881 5.424657 42 H 11.096203 12.249353 13.921520 11.566315 9.484673 43 H 9.735219 11.177714 13.144229 11.542892 9.235251 44 H 6.029997 7.106925 9.060900 8.305996 6.113329 45 H 4.832899 5.529023 7.345026 6.678305 4.606742 46 H 5.806809 6.876037 8.452960 6.377223 4.041445 47 H 5.372149 6.964942 8.865016 7.546040 5.158695 48 H 6.702960 8.111826 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494477 6.390178 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525161025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000018 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1740 1637. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3147 762. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000036 0.000000798 0.000000414 2 9 0.000000346 0.000001138 0.000000685 3 9 -0.000000498 0.000000263 -0.000000164 4 8 -0.000000167 -0.000000071 -0.000000105 5 7 0.000000955 -0.000000284 0.000000486 6 7 0.000000525 -0.000000460 -0.000000046 7 7 0.000001359 -0.000000427 0.000000275 8 7 -0.000000194 0.000000081 -0.000000024 9 7 -0.000000420 -0.000002089 -0.000001209 10 6 0.000001023 -0.000000966 0.000000270 11 6 0.000000643 -0.000000356 0.000000517 12 6 0.000000667 0.000000341 0.000000361 13 6 -0.000000011 0.000000330 0.000000187 14 6 -0.000000200 0.000000670 0.000000155 15 6 -0.000000734 0.000000868 0.000000011 16 6 -0.000000103 0.000000437 0.000000237 17 6 -0.000000011 0.000000336 0.000000155 18 6 -0.000000080 0.000000020 -0.000000222 19 6 -0.000000287 -0.000001778 -0.000000934 20 6 -0.000000188 -0.000000458 -0.000000367 21 6 -0.000000021 -0.000000631 -0.000000283 22 6 -0.000000121 -0.000001033 -0.000000488 23 6 -0.000000285 -0.000001316 -0.000000803 24 6 -0.000000454 -0.000001145 -0.000000807 25 6 -0.000000435 -0.000000705 -0.000000576 26 6 -0.000000037 0.000000511 0.000000202 27 6 -0.000000278 0.000000301 0.000000042 28 6 -0.000000336 0.000000515 0.000000034 29 6 -0.000000149 0.000000876 0.000000319 30 6 0.000000033 0.000001097 0.000000592 31 6 0.000000096 0.000000914 0.000000460 32 1 0.000001149 -0.000001193 0.000000043 33 1 0.000000984 0.000000217 0.000000570 34 1 -0.000000176 -0.000000145 -0.000000184 35 1 -0.000000044 0.000000993 0.000000434 36 1 0.000000017 0.000000361 0.000000182 37 1 0.000000169 -0.000000445 -0.000000087 38 1 0.000000059 -0.000001176 -0.000000488 39 1 -0.000000622 -0.000001361 -0.000000981 40 1 -0.000000522 -0.000000617 -0.000000555 41 1 -0.000000384 -0.000000000 -0.000000196 42 1 -0.000000211 0.000001016 0.000000350 43 1 0.000000183 0.000001410 0.000000742 44 1 0.000000688 0.000000464 0.000000635 45 1 0.000000574 0.000000066 0.000000285 46 1 -0.000000855 0.000000547 -0.000000208 47 1 -0.000000857 0.000001080 0.000000032 48 1 -0.000000758 0.000001008 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000046 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= 2.27D-12 DEPred=-1.10D-11 R=-2.06D-01 Trust test=-2.06D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.99305981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 -0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 -0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 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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 0.000031 0.000004 NO Predicted change in Energy=-1.663054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965502 7.979808 6.699717 2 9 0 -1.992311 10.817553 2.789944 3 9 0 2.392316 9.343740 -0.040621 4 8 0 1.083735 8.428030 4.481592 5 7 0 1.110686 11.215298 5.090259 6 7 0 2.126700 10.941877 5.936933 7 7 0 2.679319 12.653590 4.564460 8 7 0 -0.489483 7.380067 6.492420 9 7 0 3.766434 4.199201 11.971756 10 6 0 3.039819 11.829175 5.581831 11 6 0 1.457631 12.233490 4.281780 12 6 0 -0.109577 10.439135 5.114532 13 6 0 -0.053060 9.196332 4.183065 14 6 0 -1.352620 8.344862 4.380031 15 6 0 -1.370235 7.119808 3.456188 16 6 0 -1.475519 7.895927 5.810566 17 6 0 -2.183676 7.277713 8.054572 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981153 4.681242 11.261767 20 6 0 0.123519 6.433294 8.681887 21 6 0 -0.110676 6.362347 10.063642 22 6 0 0.819953 5.786391 10.912732 23 6 0 2.016245 5.273116 10.389651 24 6 0 2.265809 5.345181 9.011986 25 6 0 1.325343 5.920548 8.171777 26 6 0 0.072411 9.645730 2.731194 27 6 0 1.188933 9.284079 1.975295 28 6 0 1.303895 9.708453 0.660222 29 6 0 0.340390 10.492294 0.044438 30 6 0 -0.778142 10.860163 0.785751 31 6 0 -0.891004 10.436042 2.100111 32 1 0 3.998013 11.886340 6.081057 33 1 0 0.798245 12.634415 3.524716 34 1 0 0.897257 7.979437 5.330463 35 1 0 -2.210779 8.980029 4.144367 36 1 0 -2.733870 7.070132 8.961167 37 1 0 -1.020769 6.775617 10.485737 38 1 0 0.630729 5.739003 11.979685 39 1 0 3.190700 4.948144 8.607406 40 1 0 1.513795 5.969411 7.105208 41 1 0 1.961267 8.671023 2.422524 42 1 0 0.463669 10.805036 -0.986295 43 1 0 -1.564410 11.471550 0.356839 44 1 0 -0.941919 11.087665 4.836913 45 1 0 -0.251067 10.115332 6.147006 46 1 0 -0.490840 6.496994 3.635824 47 1 0 -2.265885 6.520291 3.637775 48 1 0 -1.371862 7.427845 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928105 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447390 3.883071 5.609923 2.853080 0.000000 6 N 5.940219 5.185099 6.193201 3.086295 1.350518 7 N 7.633319 5.323915 5.678402 4.517534 2.192204 8 N 2.556038 5.270971 7.405498 2.759832 4.385840 9 N 9.349136 12.699268 13.139698 9.010128 10.180059 10 C 7.220192 5.842974 6.181311 4.074872 2.083277 11 C 6.595781 4.016535 5.282749 3.829001 1.345632 12 C 4.088693 3.015227 5.833949 2.422634 1.446395 13 C 4.036803 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715502 3.808435 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161891 2.932420 4.269135 17 C 1.714591 6.346920 9.525772 4.976484 5.928284 18 C 2.543190 6.359247 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180416 20 C 3.982807 7.642870 9.471024 4.747996 6.061506 21 C 4.699170 8.734763 10.828194 6.070662 7.055309 22 C 6.073734 9.959976 11.623382 6.957543 7.966100 23 C 6.764584 10.225696 11.202767 6.762264 8.013309 24 C 6.297179 9.316236 9.897180 5.605865 7.153497 25 C 4.981853 7.996975 8.961035 4.468031 6.129943 26 C 5.268148 2.374805 3.627136 2.359971 3.017738 27 C 6.424999 3.624294 2.348533 2.650549 3.665887 28 C 7.595489 4.078087 1.344938 4.036190 4.683283 29 C 7.844376 3.617332 2.353043 4.949958 5.155230 30 C 6.932242 2.343675 3.610296 4.800115 4.714084 31 C 5.611862 1.354363 4.068912 3.688246 3.681710 32 H 8.008387 6.917927 6.820412 4.797000 3.125481 33 H 6.775823 3.409997 5.106978 4.323285 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251776 35 H 2.846025 2.293182 6.231765 3.357417 4.113790 36 H 2.448535 7.257897 10.605624 6.040247 6.851784 37 H 4.423349 8.746792 11.359957 6.573368 7.305139 38 H 6.769944 10.822354 12.672217 7.978564 8.813873 39 H 7.122435 9.754816 9.733810 5.794070 7.481578 40 H 4.926481 7.376908 7.951149 3.621204 5.633990 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877832 4.504662 2.597954 5.994367 6.124660 43 H 7.374783 2.555546 4.510125 5.769686 5.443076 44 H 4.150144 2.316542 6.160254 3.362021 2.072115 45 H 3.497729 3.846415 6.772707 2.720716 2.044752 46 H 4.208340 4.651576 5.471087 2.631256 5.190632 47 H 3.463400 4.388635 6.572769 3.946068 5.962720 48 H 4.611383 3.467147 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454151 6.447354 0.000000 9 N 9.196276 11.292765 7.632421 0.000000 10 C 1.321811 1.358183 5.751496 9.978759 0.000000 11 C 2.203508 1.322465 5.677490 11.358525 2.087324 12 C 2.435165 3.603377 3.376508 10.048968 3.474086 13 C 3.297625 4.423120 2.970253 10.011171 4.295848 14 C 4.612384 5.903870 2.477503 10.051144 5.733958 15 C 5.743767 6.946215 3.172092 10.364855 6.793017 16 C 4.719084 6.438230 1.305107 8.894050 5.992582 17 C 6.040682 8.045475 2.306748 7.760501 7.356301 18 C 5.254924 7.380235 1.378678 6.862404 6.562650 19 C 8.263141 10.416494 6.486574 1.163234 9.130064 20 C 5.645779 7.885265 2.462908 5.393073 6.872459 21 C 6.558023 8.809359 3.732676 4.832399 7.739410 22 C 7.283214 9.535001 4.877867 3.510335 8.358324 23 C 7.209282 9.425705 5.089825 2.592202 8.194191 24 C 6.387355 8.565298 4.252130 3.510752 7.376127 25 C 5.554317 7.757567 2.871241 4.833405 6.675263 26 C 4.022046 4.382243 4.426712 11.344535 4.658226 27 C 4.395711 4.503179 5.181386 11.507768 4.786480 28 C 5.481061 5.080226 6.530860 12.820560 5.633217 29 C 6.173696 5.529230 7.207712 13.914083 6.303720 30 C 5.914344 5.426699 6.690327 13.789427 6.206303 31 C 4.907505 4.872140 5.365872 12.571367 5.432731 32 H 2.101094 2.151207 6.372859 9.687418 1.081956 33 H 3.232378 2.149389 6.170387 12.301035 3.147187 34 H 3.264259 5.060653 1.905895 8.162667 4.412963 35 H 5.086832 6.130627 3.322061 10.947667 6.144324 36 H 6.910972 8.933569 3.350827 7.717502 8.209988 37 H 6.925020 9.127034 4.073599 5.635910 8.128661 38 H 8.113117 10.343781 5.835927 3.493380 9.155679 39 H 6.647432 8.716698 4.891949 3.494457 7.518342 40 H 5.144505 7.245143 2.525586 5.647239 6.243899 41 H 4.187507 4.578682 4.923089 10.697834 4.595478 42 H 7.121481 6.255968 8.280706 14.914972 7.129214 43 H 6.711356 6.091841 7.452588 14.704124 6.973332 44 H 3.263084 3.954708 4.085545 10.978410 4.118128 45 H 2.526080 4.187406 2.767278 9.223266 3.753214 46 H 5.648327 6.986841 2.989977 9.638049 6.684658 47 H 6.643143 7.932915 3.470421 10.546638 7.753329 48 H 6.086304 6.954972 4.179110 11.326755 6.993503 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393562 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901540 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969540 2.522538 1.504352 2.481238 17 C 7.214763 4.789605 4.817592 3.915573 4.672447 18 C 6.681892 4.387865 4.269909 3.670713 4.346585 19 C 10.396047 8.971870 8.927514 8.919753 9.263274 20 C 7.401559 5.369090 5.282514 4.933462 5.478188 21 C 8.388077 6.412012 6.528091 6.146236 6.768950 22 C 9.270451 7.492075 7.594621 7.344524 7.885112 23 C 9.277119 7.683343 7.628588 7.543236 7.934194 24 C 8.395046 6.839662 6.597499 6.598948 6.872919 25 C 7.416388 5.641221 5.342338 5.236995 5.562476 26 C 3.319586 2.518513 1.525002 2.538038 2.997854 27 C 3.753810 3.588187 2.534659 3.622758 3.664213 28 C 4.417593 4.729976 3.809727 4.770056 4.655049 29 C 4.715406 5.090299 4.354601 5.125925 5.093126 30 C 4.371147 4.400294 3.851730 4.424434 4.633796 31 C 3.675131 3.114060 2.564708 3.127963 3.614694 32 H 3.132323 4.461039 5.220126 6.638134 7.643812 33 H 1.081053 2.858480 3.602577 4.874222 5.926035 34 H 4.417094 2.666544 1.923657 2.469575 3.064864 35 H 4.905214 2.735920 2.168879 1.093349 2.154189 36 H 8.131766 5.747495 5.876881 4.951727 5.671576 37 H 8.626699 6.565172 6.820557 6.312868 7.046642 38 H 10.105438 8.352822 8.556166 8.275199 8.863436 39 H 8.648170 7.296779 6.938579 7.074613 7.214798 40 H 6.871214 5.155247 4.626767 4.613642 4.791283 41 H 4.049895 3.829037 2.726348 3.862650 3.817544 42 H 5.548068 6.138614 5.438495 6.176473 6.056382 43 H 5.011831 5.081148 4.701149 5.099717 5.346151 44 H 2.716418 1.091080 2.189687 2.810762 4.223002 45 H 3.299289 1.091271 2.177346 2.733163 4.179259 46 H 6.092715 4.227578 2.788825 2.170513 1.092475 47 H 6.849814 4.710395 3.514986 2.171189 1.092970 48 H 5.883199 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610841 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722639 3.028462 2.502827 3.717664 1.403255 22 C 5.979251 4.406235 3.774359 2.452339 2.424907 23 C 6.327684 5.206759 4.270214 1.428968 2.800872 24 C 5.545533 4.944617 3.764685 2.452355 2.425358 25 C 4.162003 3.764153 2.486931 3.718283 1.402677 26 C 3.865285 6.247863 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549788 10.518399 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992591 8.553128 12.906216 9.546101 30 C 5.875525 8.224673 7.967878 12.730212 9.097205 31 C 4.534458 6.863064 6.616156 11.491182 7.769879 32 H 6.779093 7.959113 7.076868 8.932368 7.177168 33 H 5.731350 7.622710 7.225770 11.308404 8.093551 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607650 2.940787 37 H 4.828988 2.741353 2.729880 4.583013 2.163436 38 H 6.866341 5.069025 4.648033 2.675586 3.408045 39 H 6.187515 5.883573 4.634032 2.675963 3.408639 40 H 3.784648 4.035374 2.687914 4.592331 2.152667 41 H 4.887852 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521972 8.787882 8.672033 13.626734 9.876212 44 H 3.379336 5.139166 5.008485 9.884912 6.130428 45 H 2.556997 3.927578 3.540479 8.132488 4.485905 46 H 2.766967 4.795889 4.187358 8.573605 5.083724 47 H 2.690367 4.482025 4.395353 9.436036 5.582105 48 H 3.436368 5.706800 5.403095 10.241348 6.526056 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415882 2.790386 2.411531 1.386173 0.000000 26 C 8.036101 9.076943 9.030515 7.921747 6.711688 27 C 8.697520 9.604570 9.358080 8.135700 7.051832 28 C 10.080761 10.987755 10.716411 9.471821 8.412618 29 C 10.846398 11.853072 11.707764 10.517458 9.376813 30 C 10.332237 11.439093 11.456815 10.361063 9.131146 31 C 8.978960 10.109843 10.189424 9.146385 7.884605 32 H 7.953415 8.405625 8.137943 7.374120 6.863305 33 H 9.106180 10.073663 10.139013 9.241039 8.182238 34 H 5.102342 5.998096 5.845656 4.729255 3.534875 35 H 6.804447 8.074369 8.403125 7.546236 6.171273 36 H 2.932159 4.252793 5.275739 5.289123 4.292072 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246795 9.039212 8.661635 7.387489 6.404953 42 H 11.923442 12.919001 12.744598 11.533575 10.414940 43 H 11.065230 12.224284 12.324731 11.274509 10.011870 44 H 7.094948 8.253683 8.566949 7.790820 6.554455 45 H 5.426292 6.526788 6.825526 6.107137 4.917416 46 H 6.440458 7.428091 7.307361 6.150521 4.919926 47 H 6.779501 7.936373 8.091966 7.127361 5.814962 48 H 7.831839 8.934887 8.934875 7.822106 6.539895 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626034 5.614265 6.433267 7.194605 7.204510 33 H 3.176278 3.711884 4.125804 4.112255 3.624210 34 H 3.195794 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302156 8.312181 9.600520 10.033460 9.220989 37 H 8.340596 9.143456 10.514102 11.166341 10.527684 38 H 10.055288 10.628592 12.014156 12.850221 12.390132 39 H 8.143765 8.172656 9.454011 10.591803 10.577428 40 H 5.892785 6.116255 7.454016 8.466866 8.313121 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746287 3.997788 4.938690 4.996659 4.060849 45 H 3.463082 4.490852 5.717365 6.142740 5.438349 46 H 3.324176 3.653332 4.731675 5.436121 5.219455 47 H 4.007230 4.726323 5.636801 5.956638 5.402029 48 H 2.666369 3.192232 3.926181 4.231803 3.842444 31 32 33 34 35 31 C 0.000000 32 H 6.469450 0.000000 33 H 3.117035 4.163293 0.000000 34 H 4.434857 5.044004 4.993931 0.000000 35 H 2.835623 7.123658 4.774173 3.473888 0.000000 36 H 7.861272 8.764082 8.543540 5.214780 5.207965 37 H 9.150643 8.408856 9.278477 5.630707 6.818250 38 H 11.044629 9.160904 10.911520 7.021591 8.942630 39 H 9.440457 7.427837 9.520312 5.018663 8.083984 40 H 7.126349 6.498483 7.599619 2.751371 5.630529 41 H 3.369672 5.279343 4.275034 3.172778 4.523959 42 H 3.390752 7.975480 4.879323 6.933501 6.066879 43 H 2.136528 7.992451 4.119446 6.556798 4.579393 44 H 2.813768 5.156423 2.672539 3.645167 2.555730 45 H 4.109712 4.603857 3.784605 2.558797 3.023235 46 H 4.246721 7.427921 6.272321 2.645042 3.063049 47 H 4.425812 8.602356 6.839897 3.872953 2.511969 48 H 3.061886 7.887111 5.750237 3.741000 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312092 0.000000 38 H 4.712099 2.456398 0.000000 39 H 6.303055 4.960268 4.307108 0.000000 40 H 4.764329 4.301391 4.959176 2.472164 0.000000 41 H 8.207376 8.803438 10.084960 7.322849 5.424618 42 H 11.096205 12.249380 13.921539 11.566287 9.484643 43 H 9.735224 11.177742 13.144249 11.542866 9.235224 44 H 6.030019 7.106982 9.060938 8.305954 6.113282 45 H 4.832914 5.529080 7.345064 6.678261 4.606686 46 H 5.806802 6.876029 8.452957 6.377249 4.041476 47 H 5.372136 6.964919 8.865002 7.546072 5.158735 48 H 6.702953 8.111822 9.923883 8.087085 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566424 7.202120 6.090175 1.771736 0.000000 46 H 3.494471 6.390172 6.053966 4.766586 4.410884 47 H 4.896049 6.869609 5.980934 4.904256 4.824941 48 H 3.557451 5.127817 4.538181 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528722536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000021 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2798 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2233. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2414 72. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 0.000000810 0.000000309 2 9 0.000000285 0.000001146 0.000000720 3 9 -0.000000545 0.000000293 -0.000000146 4 8 -0.000000174 -0.000000063 -0.000000141 5 7 0.000000672 -0.000000065 0.000000218 6 7 0.000001002 -0.000000758 0.000000244 7 7 0.000000921 -0.000000628 0.000000384 8 7 -0.000000308 0.000000095 -0.000000086 9 7 -0.000000411 -0.000002091 -0.000001197 10 6 0.000001014 -0.000000774 0.000000129 11 6 0.000001183 -0.000000000 0.000000399 12 6 0.000000397 0.000000069 0.000000411 13 6 0.000000056 0.000000327 0.000000116 14 6 -0.000000218 0.000000733 0.000000245 15 6 -0.000000659 0.000000806 0.000000006 16 6 -0.000000032 0.000000506 0.000000062 17 6 0.000000003 0.000000317 0.000000183 18 6 -0.000000134 -0.000000038 0.000000006 19 6 -0.000000275 -0.000001812 -0.000000932 20 6 -0.000000182 -0.000000481 -0.000000214 21 6 0.000000007 -0.000000597 -0.000000355 22 6 -0.000000072 -0.000001017 -0.000000524 23 6 -0.000000382 -0.000001263 -0.000000793 24 6 -0.000000470 -0.000001175 -0.000000856 25 6 -0.000000420 -0.000000769 -0.000000532 26 6 -0.000000055 0.000000542 0.000000251 27 6 -0.000000251 0.000000331 -0.000000027 28 6 -0.000000274 0.000000448 0.000000105 29 6 -0.000000184 0.000000903 0.000000314 30 6 0.000000071 0.000001110 0.000000469 31 6 0.000000150 0.000000901 0.000000531 32 1 0.000001069 -0.000001210 0.000000024 33 1 0.000000975 0.000000134 0.000000641 34 1 -0.000000184 -0.000000155 -0.000000149 35 1 -0.000000060 0.000000974 0.000000426 36 1 0.000000089 0.000000350 0.000000203 37 1 0.000000185 -0.000000379 -0.000000100 38 1 0.000000094 -0.000001143 -0.000000489 39 1 -0.000000644 -0.000001405 -0.000000972 40 1 -0.000000562 -0.000000635 -0.000000605 41 1 -0.000000370 0.000000009 -0.000000221 42 1 -0.000000210 0.000001011 0.000000358 43 1 0.000000173 0.000001407 0.000000754 44 1 0.000000685 0.000000508 0.000000545 45 1 0.000000576 0.000000061 0.000000397 46 1 -0.000000889 0.000000549 -0.000000226 47 1 -0.000000871 0.000001091 0.000000045 48 1 -0.000000759 0.000001027 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000044 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= 1.91D-11 DEPred=-1.66D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.22751673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 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-0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.840987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789943 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083742 8.428030 4.481594 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679283 12.653627 4.564464 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039805 11.829202 5.581819 11 6 0 1.457598 12.233515 4.281790 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344854 4.380028 15 6 0 -1.370219 7.119798 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277722 8.054575 18 6 0 -0.864119 7.030264 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110651 6.362395 10.063648 22 6 0 0.819974 5.786432 10.912739 23 6 0 2.016239 5.273101 10.389650 24 6 0 2.265780 5.345116 9.011978 25 6 0 1.325317 5.920490 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891000 10.436038 2.100112 32 1 0 3.998002 11.886373 6.081036 33 1 0 0.798199 12.634442 3.524739 34 1 0 0.897263 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070146 8.961172 37 1 0 -1.020721 6.775711 10.485748 38 1 0 0.630769 5.739085 11.979697 39 1 0 3.190650 4.948035 8.607393 40 1 0 1.513751 5.969316 7.105195 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251066 10.115326 6.147009 46 1 0 -0.490823 6.496988 3.635827 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928095 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447377 3.883064 5.609918 2.853087 0.000000 6 N 5.940217 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678410 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016523 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036798 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070646 7.055282 22 C 6.073735 9.959962 11.623372 6.957531 7.966082 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316251 9.897199 5.605886 7.153551 25 C 4.981850 7.996990 8.961055 4.468054 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008386 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107016 4.323310 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746760 11.359932 6.573338 7.305078 38 H 6.769947 10.822332 12.672199 7.978543 8.813835 39 H 7.122432 9.754842 9.733843 5.794104 7.481659 40 H 4.926475 7.376936 7.951184 3.621252 5.634080 41 H 6.560886 4.513688 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316542 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454166 6.447371 0.000000 9 N 9.196309 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087323 12 C 2.435166 3.603378 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477503 10.051143 5.733961 15 C 5.743764 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558002 8.809334 3.732672 4.832399 7.739390 22 C 7.283202 9.534988 4.877864 3.510335 8.358315 23 C 7.209310 9.425741 5.089825 2.592202 8.194229 24 C 6.387423 8.565378 4.252133 3.510752 7.376211 25 C 5.554385 7.757642 2.871245 4.833405 6.675342 26 C 4.022033 4.382244 4.426713 11.344539 4.658217 27 C 4.395692 4.503188 5.181388 11.507773 4.786470 28 C 5.481039 5.080230 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914088 6.303702 30 C 5.914328 5.426689 6.690327 13.789431 6.206286 31 C 4.907492 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209986 37 H 6.924965 9.126967 4.073590 5.635911 8.128602 38 H 8.113084 10.343741 5.835922 3.493380 9.155645 39 H 6.647532 8.716818 4.891954 3.494457 7.518465 40 H 5.144612 7.245261 2.525594 5.647240 6.244020 41 H 4.187489 4.578698 4.923092 10.697840 4.595472 42 H 7.121460 6.255962 8.280707 14.914977 7.129194 43 H 6.711341 6.091826 7.452587 14.704127 6.973314 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986856 2.989971 9.638037 6.684664 47 H 6.643143 7.932922 3.470417 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396076 8.971877 8.927517 8.919752 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478185 21 C 8.388048 6.411982 6.528074 6.146231 6.768953 22 C 9.270433 7.492053 7.594608 7.344519 7.885112 23 C 9.277144 7.683347 7.628590 7.543234 7.934186 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416449 5.641253 5.342358 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770056 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081054 2.858479 3.602589 4.874225 5.926047 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626632 6.565117 6.820525 6.312858 7.046650 38 H 10.105396 8.352785 8.556145 8.275192 8.863440 39 H 8.648267 7.296830 6.938609 7.074619 7.214778 40 H 6.871314 5.155307 4.626806 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346153 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852381 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959120 7.076886 8.932423 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751454 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379327 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436026 5.582103 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076930 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135719 7.051852 28 C 10.080748 10.987744 10.716414 9.471840 8.412637 29 C 10.846384 11.853061 11.707767 10.517476 9.376831 30 C 10.332222 11.439080 11.456817 10.361079 9.131163 31 C 8.978944 10.109830 10.189426 9.146401 7.884622 32 H 7.953400 8.405622 8.137991 7.374216 6.863393 33 H 9.106147 10.073641 10.139032 9.241096 8.182292 34 H 5.102327 5.998086 5.845658 4.729273 3.534898 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246782 9.039202 8.661639 7.387510 6.404975 42 H 11.923428 12.918990 12.744601 11.533593 10.414958 43 H 11.065214 12.224271 12.324732 11.274524 10.011886 44 H 7.094914 8.253657 8.566949 7.790845 6.554481 45 H 5.426258 6.526763 6.825527 6.107165 4.917447 46 H 6.440460 7.428090 7.307351 6.150502 4.919907 47 H 6.779513 7.936380 8.091958 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204489 33 H 3.176298 3.711917 4.125837 4.112278 3.624219 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766437 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143429 10.514075 11.166313 10.527654 38 H 10.055268 10.628573 12.014137 12.850201 12.390111 39 H 8.143796 8.172689 9.454043 10.591833 10.577457 40 H 5.892821 6.116293 7.454051 8.466899 8.313152 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997790 4.938692 4.996662 4.060852 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842447 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993952 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764087 8.543514 5.214778 5.207965 37 H 9.150613 8.408801 9.278407 5.630681 6.818239 38 H 11.044608 9.160874 10.911476 7.021573 8.942623 39 H 9.440485 7.427976 9.520402 5.018693 8.083992 40 H 7.126380 6.498613 7.599710 2.751419 5.630538 41 H 3.369672 5.279330 4.275071 3.172779 4.523959 42 H 3.390752 7.975453 4.879345 6.933502 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750251 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303043 4.960268 4.307108 0.000000 40 H 4.764314 4.301390 4.959176 2.472166 0.000000 41 H 8.207378 8.803413 10.084942 7.322884 5.424660 42 H 11.096203 12.249352 13.921519 11.566317 9.484675 43 H 9.735218 11.177712 13.144228 11.542894 9.235253 44 H 6.029997 7.106922 9.060898 8.305998 6.113332 45 H 4.832899 5.529019 7.345024 6.678308 4.606745 46 H 5.806809 6.876037 8.452961 6.377222 4.041444 47 H 5.372149 6.964943 8.865017 7.546039 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090177 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896053 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524759412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000023 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2035 959. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1332 709. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 0.000000769 0.000000449 2 9 0.000000344 0.000001137 0.000000689 3 9 -0.000000505 0.000000264 -0.000000154 4 8 -0.000000128 -0.000000079 -0.000000112 5 7 0.000000736 -0.000000340 0.000000418 6 7 0.000000687 -0.000000526 0.000000141 7 7 0.000001311 -0.000000629 0.000000440 8 7 -0.000000074 0.000000080 -0.000000123 9 7 -0.000000395 -0.000002105 -0.000001186 10 6 0.000001039 -0.000000741 0.000000045 11 6 0.000000872 -0.000000160 0.000000467 12 6 0.000000604 0.000000275 0.000000334 13 6 -0.000000033 0.000000288 0.000000213 14 6 -0.000000191 0.000000653 0.000000188 15 6 -0.000000752 0.000000883 0.000000018 16 6 -0.000000265 0.000000486 0.000000200 17 6 -0.000000077 0.000000368 0.000000111 18 6 -0.000000164 0.000000000 -0.000000085 19 6 -0.000000408 -0.000001700 -0.000001044 20 6 -0.000000160 -0.000000458 -0.000000382 21 6 -0.000000036 -0.000000632 -0.000000236 22 6 -0.000000071 -0.000001054 -0.000000502 23 6 -0.000000215 -0.000001362 -0.000000747 24 6 -0.000000445 -0.000001163 -0.000000729 25 6 -0.000000404 -0.000000712 -0.000000600 26 6 -0.000000036 0.000000519 0.000000201 27 6 -0.000000237 0.000000287 0.000000013 28 6 -0.000000355 0.000000540 0.000000006 29 6 -0.000000138 0.000000861 0.000000338 30 6 0.000000052 0.000001088 0.000000588 31 6 0.000000056 0.000000950 0.000000427 32 1 0.000001093 -0.000001229 0.000000040 33 1 0.000000943 0.000000210 0.000000565 34 1 -0.000000187 -0.000000145 -0.000000176 35 1 -0.000000029 0.000000995 0.000000436 36 1 0.000000025 0.000000366 0.000000168 37 1 0.000000175 -0.000000436 -0.000000091 38 1 0.000000055 -0.000001159 -0.000000499 39 1 -0.000000642 -0.000001365 -0.000000993 40 1 -0.000000526 -0.000000626 -0.000000569 41 1 -0.000000386 -0.000000003 -0.000000183 42 1 -0.000000213 0.000001016 0.000000357 43 1 0.000000184 0.000001408 0.000000744 44 1 0.000000688 0.000000481 0.000000640 45 1 0.000000584 0.000000064 0.000000310 46 1 -0.000000844 0.000000543 -0.000000206 47 1 -0.000000846 0.000001082 0.000000028 48 1 -0.000000756 0.000001006 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000033 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= -9.09D-13 DEPred=-1.84D-11 R= 4.94D-02 Trust test= 4.94D-02 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.03213300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 -0.00000 -0.00000 2.11960 A78 2.08278 0.00000 0.00000 0.00000 0.00000 2.08278 A79 2.11905 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A80 2.08135 -0.00000 0.00000 0.00000 0.00000 2.08135 A81 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D2 3.11672 -0.00000 0.00000 -0.00000 -0.00000 3.11672 D3 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D4 -3.11256 0.00000 0.00000 -0.00000 -0.00000 -3.11256 D5 1.28348 0.00000 0.00000 -0.00000 -0.00000 1.28348 D6 -0.81915 -0.00000 0.00000 -0.00000 -0.00000 -0.81915 D7 -2.91846 0.00000 0.00000 -0.00000 -0.00000 -2.91846 D8 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D9 3.11665 -0.00000 0.00000 -0.00000 -0.00000 3.11664 D10 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 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0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.511652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979810 6.699716 2 9 0 -1.992312 10.817550 2.789943 3 9 0 2.392321 9.343746 -0.040618 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110682 11.215300 5.090259 6 7 0 2.126699 10.941879 5.936930 7 7 0 2.679309 12.653600 4.564462 8 7 0 -0.489482 7.380064 6.492419 9 7 0 3.766432 4.199195 11.971755 10 6 0 3.039814 11.829183 5.581829 11 6 0 1.457622 12.233496 4.281783 12 6 0 -0.109579 10.439134 5.114532 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352618 8.344860 4.380030 15 6 0 -1.370231 7.119805 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183674 7.277716 8.054573 18 6 0 -0.864122 7.030264 7.772278 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110667 6.362363 10.063644 22 6 0 0.819960 5.786405 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265799 5.345160 9.011983 25 6 0 1.325334 5.920529 8.171774 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188936 9.284082 1.975297 28 6 0 1.303898 9.708457 0.660224 29 6 0 0.340393 10.492296 0.044440 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998009 11.886349 6.081053 33 1 0 0.798232 12.634422 3.524723 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980025 4.144365 36 1 0 -2.733868 7.070136 8.961169 37 1 0 -1.020752 6.775649 10.485741 38 1 0 0.630743 5.739032 11.979689 39 1 0 3.190684 4.948108 8.607401 40 1 0 1.513780 5.969379 7.105203 41 1 0 1.961271 8.671027 2.422526 42 1 0 0.463673 10.805039 -0.986293 43 1 0 -1.564408 11.471549 0.356839 44 1 0 -0.941922 11.087661 4.836914 45 1 0 -0.251068 10.115330 6.147007 46 1 0 -0.490835 6.496992 3.635824 47 1 0 -2.265880 6.520287 3.637772 48 1 0 -1.371857 7.427842 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447385 3.883070 5.609921 2.853082 0.000000 6 N 5.940218 5.185097 6.193194 3.086295 1.350518 7 N 7.633314 5.323912 5.678403 4.517539 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385842 9 N 9.349136 12.699268 13.139698 9.010129 10.180064 10 C 7.220190 5.842972 6.181306 4.074874 2.083277 11 C 6.595775 4.016533 5.282752 3.829007 1.345632 12 C 4.088688 3.015228 5.833948 2.422634 1.446395 13 C 4.036801 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715505 3.808436 5.597352 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932419 4.269135 17 C 1.714591 6.346918 9.525772 4.976483 5.928280 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188745 11.582808 12.240490 7.975549 9.180421 20 C 3.982807 7.642869 9.471024 4.747996 6.061507 21 C 4.699171 8.734757 10.828190 6.070656 7.055298 22 C 6.073735 9.959971 11.623378 6.957538 7.966092 23 C 6.764584 10.225696 11.202767 6.762264 8.013313 24 C 6.297178 9.316241 9.897185 5.605871 7.153513 25 C 4.981852 7.996980 8.961041 4.468038 6.129959 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714082 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008386 6.917924 6.820404 4.797002 3.125481 33 H 6.775815 3.409994 5.106987 4.323292 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605625 6.040246 6.851779 37 H 4.423350 8.746782 11.359948 6.573358 7.305117 38 H 6.769945 10.822347 12.672209 7.978556 8.813858 39 H 7.122434 9.754824 9.733820 5.794081 7.481603 40 H 4.926479 7.376917 7.951160 3.621219 5.634019 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150137 2.316543 6.160255 3.362021 2.072115 45 H 3.497724 3.846417 6.772706 2.720715 2.044752 46 H 4.208343 4.651577 5.471090 2.631256 5.190633 47 H 3.463405 4.388635 6.572771 3.946067 5.962720 48 H 4.611386 3.467147 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454155 6.447359 0.000000 9 N 9.196283 11.292775 7.632421 0.000000 10 C 1.321811 1.358183 5.751501 9.978770 0.000000 11 C 2.203508 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051144 5.733959 15 C 5.743767 6.946217 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894050 5.992583 17 C 6.040681 8.045471 2.306748 7.760500 7.356300 18 C 5.254925 7.380236 1.378678 6.862404 6.562652 19 C 8.263148 10.416504 6.486574 1.163234 9.130075 20 C 5.645783 7.885269 2.462908 5.393073 6.872464 21 C 6.558013 8.809348 3.732675 4.832399 7.739400 22 C 7.283207 9.534993 4.877866 3.510335 8.358317 23 C 7.209288 9.425713 5.089825 2.592202 8.194200 24 C 6.387375 8.565321 4.252131 3.510752 7.376151 25 C 5.554338 7.757589 2.871243 4.833405 6.675286 26 C 4.022043 4.382243 4.426712 11.344535 4.658224 27 C 4.395705 4.503181 5.181386 11.507768 4.786477 28 C 5.481054 5.080227 6.530860 12.820560 5.633212 29 C 6.173690 5.529228 7.207712 13.914083 6.303714 30 C 5.914340 5.426696 6.690327 13.789428 6.206298 31 C 4.907502 4.872138 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372864 9.687432 1.081956 33 H 3.232378 2.149390 6.170389 12.301041 3.147187 34 H 3.264261 5.060659 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910971 8.933564 3.350827 7.717501 8.209985 37 H 6.924999 9.127009 4.073596 5.635910 8.128638 38 H 8.113103 10.343764 5.835925 3.493380 9.155663 39 H 6.647463 8.716734 4.891951 3.494457 7.518380 40 H 5.144539 7.245180 2.525589 5.647239 6.243937 41 H 4.187502 4.578685 4.923090 10.697834 4.595476 42 H 7.121475 6.255966 8.280706 14.914972 7.129208 43 H 6.711352 6.091837 7.452587 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526082 4.187406 2.767279 9.223266 3.753215 46 H 5.648326 6.986845 2.989975 9.638046 6.684660 47 H 6.643143 7.932917 3.470420 10.546635 7.753330 48 H 6.086302 6.954974 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393564 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901542 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214759 4.789601 4.817590 3.915574 4.672449 18 C 6.681891 4.387863 4.269908 3.670713 4.346586 19 C 10.396053 8.971871 8.927514 8.919752 9.263272 20 C 7.401561 5.369089 5.282514 4.933461 5.478187 21 C 8.388065 6.412001 6.528085 6.146234 6.768952 22 C 9.270442 7.492067 7.594616 7.344522 7.885112 23 C 9.277125 7.683343 7.628588 7.543235 7.934192 24 C 8.395065 6.839672 6.597505 6.598949 6.872915 25 C 7.416406 5.641231 5.342344 5.236996 5.562472 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753814 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655050 29 C 4.715407 5.090299 4.354601 5.125926 5.093127 30 C 4.371146 4.400294 3.851730 4.424434 4.633797 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602580 4.874223 5.926038 34 H 4.417100 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131760 5.747490 5.876879 4.951727 5.671578 37 H 8.626675 6.565153 6.820546 6.312865 7.046645 38 H 10.105422 8.352808 8.556158 8.275196 8.863437 39 H 8.648199 7.296795 6.938588 7.074615 7.214792 40 H 6.871246 5.155266 4.626780 4.613644 4.791275 41 H 4.049900 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056383 43 H 5.011828 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092719 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883201 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699174 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764685 2.452355 2.425358 25 C 4.162003 3.764151 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534457 6.863063 6.616155 11.491182 7.769879 32 H 6.779096 7.959113 7.076872 8.932381 7.177174 33 H 5.731349 7.622704 7.225768 11.308410 8.093552 34 H 2.422300 4.171970 3.156873 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828986 2.741356 2.729880 4.583013 2.163435 38 H 6.866340 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035371 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672033 13.626734 9.876211 44 H 3.379334 5.139160 5.008481 9.884912 6.130426 45 H 2.556996 3.927573 3.540476 8.132488 4.485903 46 H 2.766967 4.795891 4.187358 8.573602 5.083723 47 H 2.690368 4.482029 4.395354 9.436033 5.582105 48 H 3.436368 5.706802 5.403095 10.241346 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036095 9.076938 9.030515 7.921752 6.711694 27 C 8.697515 9.604565 9.358080 8.135705 7.051838 28 C 10.080756 10.987750 10.716411 9.471827 8.412624 29 C 10.846393 11.853068 11.707764 10.517463 9.376818 30 C 10.332232 11.439088 11.456815 10.361068 9.131151 31 C 8.978954 10.109838 10.189424 9.146389 7.884610 32 H 7.953406 8.405620 8.137954 7.374147 6.863331 33 H 9.106168 10.073654 10.139017 9.241056 8.182254 34 H 5.102336 5.998092 5.845656 4.729260 3.534882 35 H 6.804446 8.074367 8.403125 7.546237 6.171274 36 H 2.932162 4.252795 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246790 9.039208 8.661635 7.387495 6.404960 42 H 11.923437 12.918997 12.744598 11.533580 10.414945 43 H 11.065225 12.224279 12.324731 11.274514 10.011875 44 H 7.094936 8.253674 8.566948 7.790827 6.554463 45 H 5.426280 6.526779 6.825525 6.107146 4.917426 46 H 6.440459 7.428091 7.307359 6.150515 4.919920 47 H 6.779506 7.936376 8.091964 7.127355 5.814955 48 H 7.831840 8.934887 8.934873 7.822102 6.539891 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614260 6.433260 7.194597 7.204504 33 H 3.176284 3.711893 4.125812 4.112261 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340585 9.143447 10.514093 11.166331 10.527674 38 H 10.055281 10.628585 12.014149 12.850214 12.390124 39 H 8.143775 8.172666 9.454021 10.591812 10.577437 40 H 5.892796 6.116267 7.454027 8.466876 8.313131 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938690 4.996659 4.060850 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324178 3.653334 4.731678 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926182 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044007 4.993936 0.000000 35 H 2.835623 7.123658 4.774171 3.473888 0.000000 36 H 7.861270 8.764082 8.543532 5.214779 5.207965 37 H 9.150633 8.408834 9.278453 5.630698 6.818246 38 H 11.044621 9.160889 10.911503 7.021584 8.942627 39 H 9.440465 7.427879 9.520339 5.018672 8.083986 40 H 7.126359 6.498523 7.599648 2.751387 5.630532 41 H 3.369672 5.279339 4.275044 3.172778 4.523959 42 H 3.390752 7.975472 4.879328 6.933501 6.066879 43 H 2.136528 7.992445 4.119446 6.556798 4.579393 44 H 2.813769 5.156423 2.672537 3.645167 2.555729 45 H 4.109713 4.603858 3.784604 2.558797 3.023236 46 H 4.246722 7.427922 6.272327 2.645041 3.063049 47 H 4.425812 8.602357 6.839898 3.872952 2.511968 48 H 3.061887 7.887109 5.750240 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312100 0.000000 38 H 4.712103 2.456399 0.000000 39 H 6.303052 4.960268 4.307108 0.000000 40 H 4.764324 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803429 10.084953 7.322859 5.424631 42 H 11.096205 12.249370 13.921531 11.566296 9.484653 43 H 9.735223 11.177732 13.144242 11.542875 9.235234 44 H 6.030012 7.106962 9.060924 8.305968 6.113298 45 H 4.832908 5.529059 7.345050 6.678276 4.606706 46 H 5.806805 6.876032 8.452959 6.377241 4.041466 47 H 5.372141 6.964928 8.865008 7.546062 5.158722 48 H 6.702956 8.111824 9.923884 8.087080 5.702593 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997109 4.539376 0.000000 45 H 4.566423 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390174 6.053967 4.766586 4.410884 47 H 4.896051 6.869610 5.980935 4.904255 4.824942 48 H 3.557452 5.127819 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722042 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528087483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000014 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 507. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2721 2657. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000021 0.000000815 0.000000317 2 9 0.000000310 0.000001138 0.000000707 3 9 -0.000000530 0.000000284 -0.000000153 4 8 -0.000000195 -0.000000058 -0.000000120 5 7 0.000000791 0.000000004 0.000000230 6 7 0.000000911 -0.000000741 0.000000213 7 7 0.000000913 -0.000000548 0.000000273 8 7 -0.000000258 0.000000062 -0.000000013 9 7 -0.000000381 -0.000002115 -0.000001168 10 6 0.000000999 -0.000000889 0.000000223 11 6 0.000001038 -0.000000092 0.000000398 12 6 0.000000466 0.000000115 0.000000395 13 6 0.000000071 0.000000338 0.000000134 14 6 -0.000000206 0.000000697 0.000000220 15 6 -0.000000680 0.000000818 -0.000000001 16 6 -0.000000114 0.000000522 0.000000107 17 6 0.000000055 0.000000325 0.000000144 18 6 -0.000000107 -0.000000043 -0.000000027 19 6 -0.000000349 -0.000001756 -0.000001001 20 6 -0.000000200 -0.000000455 -0.000000285 21 6 0.000000019 -0.000000608 -0.000000329 22 6 -0.000000053 -0.000001025 -0.000000525 23 6 -0.000000345 -0.000001285 -0.000000777 24 6 -0.000000482 -0.000001169 -0.000000821 25 6 -0.000000410 -0.000000770 -0.000000530 26 6 -0.000000042 0.000000532 0.000000227 27 6 -0.000000265 0.000000325 -0.000000002 28 6 -0.000000289 0.000000463 0.000000092 29 6 -0.000000175 0.000000895 0.000000309 30 6 0.000000055 0.000001109 0.000000505 31 6 0.000000135 0.000000906 0.000000521 32 1 0.000001123 -0.000001204 0.000000051 33 1 0.000001009 0.000000139 0.000000664 34 1 -0.000000185 -0.000000146 -0.000000167 35 1 -0.000000054 0.000000981 0.000000427 36 1 0.000000061 0.000000347 0.000000212 37 1 0.000000171 -0.000000390 -0.000000099 38 1 0.000000080 -0.000001147 -0.000000501 39 1 -0.000000650 -0.000001391 -0.000000979 40 1 -0.000000554 -0.000000632 -0.000000592 41 1 -0.000000382 0.000000012 -0.000000216 42 1 -0.000000211 0.000001015 0.000000352 43 1 0.000000174 0.000001409 0.000000748 44 1 0.000000691 0.000000492 0.000000572 45 1 0.000000574 0.000000067 0.000000371 46 1 -0.000000882 0.000000551 -0.000000222 47 1 -0.000000868 0.000001085 0.000000040 48 1 -0.000000759 0.000001019 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000031 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 2.73D-12 DEPred=-8.51D-12 R=-3.21D-01 Trust test=-3.21D-01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.85096517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -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=-7.901090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979816 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392330 9.343755 -0.040614 4 8 0 1.083742 8.428030 4.481595 5 7 0 1.110675 11.215306 5.090258 6 7 0 2.126701 10.941886 5.936917 7 7 0 2.679284 12.653627 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971754 10 6 0 3.039805 11.829202 5.581818 11 6 0 1.457599 12.233514 4.281789 12 6 0 -0.109580 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370220 7.119799 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277723 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681220 11.261766 20 6 0 0.123520 6.433291 8.681888 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819973 5.786431 10.912739 23 6 0 2.016239 5.273100 10.389650 24 6 0 2.265780 5.345117 9.011979 25 6 0 1.325318 5.920491 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660226 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785752 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081036 33 1 0 0.798199 12.634441 3.524738 34 1 0 0.897262 7.979434 5.330463 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070147 8.961172 37 1 0 -1.020723 6.775709 10.485747 38 1 0 0.630768 5.739082 11.979696 39 1 0 3.190650 4.948037 8.607393 40 1 0 1.513752 5.969318 7.105196 41 1 0 1.961279 8.671033 2.422528 42 1 0 0.463678 10.805042 -0.986291 43 1 0 -1.564407 11.471544 0.356839 44 1 0 -0.941928 11.087653 4.836917 45 1 0 -0.251065 10.115326 6.147008 46 1 0 -0.490823 6.496988 3.635827 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371843 7.427835 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638672 4.246594 4.795970 0.000000 5 N 5.447376 3.883064 5.609918 2.853086 0.000000 6 N 5.940216 5.185091 6.193178 3.086292 1.350519 7 N 7.633304 5.323901 5.678409 4.517553 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385849 9 N 9.349135 12.699271 13.139704 9.010132 10.180083 10 C 7.220186 5.842963 6.181296 4.074880 2.083277 11 C 6.595762 4.016523 5.282765 3.829021 1.345632 12 C 4.088677 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715511 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928275 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582810 12.240495 7.975553 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734746 10.828183 6.070647 7.055283 22 C 6.073735 9.959963 11.623373 6.957531 7.966083 23 C 6.764583 10.225696 11.202771 6.762267 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153550 25 C 4.981850 7.996990 8.961054 4.468053 6.129996 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008385 6.917915 6.820387 4.797005 3.125481 33 H 6.775796 3.409984 5.107015 4.323309 2.135986 34 H 4.098261 4.781082 5.739780 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746761 11.359933 6.573339 7.305080 38 H 6.769947 10.822333 12.672199 7.978544 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481658 40 H 4.926476 7.376936 7.951184 3.621251 5.634079 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150120 2.316543 6.160257 3.362021 2.072114 45 H 3.497716 3.846419 6.772705 2.720713 2.044753 46 H 4.208348 4.651579 5.471095 2.631255 5.190635 47 H 3.463415 4.388636 6.572772 3.946067 5.962721 48 H 4.611391 3.467151 4.882059 3.366140 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196309 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358558 2.087324 12 C 2.435166 3.603377 3.376509 10.048976 3.474087 13 C 3.297621 4.423127 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172087 10.364845 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992589 17 C 6.040684 8.045467 2.306748 7.760499 7.356302 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263172 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209310 9.425741 5.089825 2.592202 8.194230 24 C 6.387422 8.565377 4.252132 3.510752 7.376210 25 C 5.554384 7.757641 2.871245 4.833405 6.675341 26 C 4.022033 4.382244 4.426713 11.344538 4.658217 27 C 4.395692 4.503187 5.181388 11.507773 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173676 5.529225 7.207713 13.914087 6.303701 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170396 12.301063 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910973 8.933557 3.350827 7.717498 8.209985 37 H 6.924967 9.126969 4.073590 5.635911 8.128604 38 H 8.113086 10.343743 5.835922 3.493380 9.155646 39 H 6.647530 8.716817 4.891954 3.494457 7.518464 40 H 5.144611 7.245259 2.525594 5.647240 6.244018 41 H 4.187489 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129194 43 H 6.711341 6.091825 7.452587 14.704127 6.973313 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684664 47 H 6.643143 7.932921 3.470416 10.546627 7.753332 48 H 6.086297 6.954977 4.179105 11.326745 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214750 4.789592 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263266 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885112 23 C 9.277144 7.683348 7.628590 7.543234 7.934186 24 C 8.395109 6.839692 6.597517 6.598951 6.872904 25 C 7.416448 5.641253 5.342357 5.236998 5.562462 26 C 3.319593 2.518513 1.525002 2.538038 2.997856 27 C 3.753825 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655052 29 C 4.715410 5.090299 4.354601 5.125925 5.093129 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417114 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131748 5.747481 5.876876 4.951728 5.671583 37 H 8.626634 6.565119 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648266 7.296829 6.938609 7.074618 7.214778 40 H 6.871313 5.155306 4.626806 4.613649 4.791259 41 H 4.049916 3.829037 2.726348 3.862652 3.817546 42 H 5.548071 6.138614 5.438495 6.176473 6.056385 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092730 4.227578 2.788827 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779103 7.959119 7.076886 8.932423 7.177196 33 H 5.731346 7.622690 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485901 46 H 2.766967 4.795895 4.187357 8.573593 5.083719 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403095 10.241339 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030518 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051852 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846384 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439081 11.456817 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884621 32 H 7.953401 8.405624 8.137992 7.374215 6.863392 33 H 9.106149 10.073643 10.139032 9.241096 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804442 8.074365 8.403125 7.546240 6.171278 36 H 2.932166 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246783 9.039202 8.661639 7.387509 6.404975 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790844 6.554480 45 H 5.426259 6.526764 6.825527 6.107164 4.917447 46 H 6.440460 7.428090 7.307351 6.150501 4.919907 47 H 6.779513 7.936379 8.091957 7.127339 5.814939 48 H 7.831840 8.934886 8.934867 7.822093 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433244 7.194580 7.204489 33 H 3.176297 3.711916 4.125836 4.112277 3.624218 34 H 3.195795 3.611692 4.996600 5.879338 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302153 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143430 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454042 10.591833 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469434 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764086 8.543515 5.214778 5.207965 37 H 9.150613 8.408803 9.278409 5.630682 6.818240 38 H 11.044608 9.160875 10.911477 7.021574 8.942624 39 H 9.440484 7.427974 9.520400 5.018692 8.083991 40 H 7.126380 6.498611 7.599708 2.751418 5.630537 41 H 3.369672 5.279330 4.275070 3.172779 4.523959 42 H 3.390752 7.975453 4.879344 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672529 3.645166 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023241 46 H 4.246726 7.427925 6.272341 2.645037 3.063049 47 H 4.425813 8.602359 6.839903 3.872950 2.511967 48 H 3.061890 7.887106 5.750250 3.740995 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803414 10.084942 7.322883 5.424658 42 H 11.096203 12.249353 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144229 11.542893 9.235252 44 H 6.029997 7.106923 9.060899 8.305997 6.113331 45 H 4.832899 5.529021 7.345025 6.678307 4.606744 46 H 5.806809 6.876037 8.452960 6.377222 4.041444 47 H 5.372149 6.964943 8.865016 7.546039 5.158694 48 H 6.702960 8.111827 9.923884 8.087067 5.702580 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997112 4.539378 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980935 4.904251 4.824943 48 H 3.557451 5.127820 4.538185 4.413580 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524938564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1363 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3052 2485. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000068 0.000000772 0.000000426 2 9 0.000000335 0.000001142 0.000000689 3 9 -0.000000510 0.000000268 -0.000000155 4 8 -0.000000138 -0.000000075 -0.000000118 5 7 0.000000704 -0.000000325 0.000000406 6 7 0.000000713 -0.000000522 0.000000109 7 7 0.000001305 -0.000000589 0.000000418 8 7 -0.000000121 0.000000088 -0.000000128 9 7 -0.000000402 -0.000002099 -0.000001192 10 6 0.000001034 -0.000000769 0.000000082 11 6 0.000000913 -0.000000186 0.000000496 12 6 0.000000590 0.000000248 0.000000348 13 6 -0.000000019 0.000000315 0.000000192 14 6 -0.000000202 0.000000666 0.000000197 15 6 -0.000000734 0.000000872 0.000000019 16 6 -0.000000232 0.000000481 0.000000172 17 6 -0.000000070 0.000000355 0.000000139 18 6 -0.000000157 -0.000000002 -0.000000079 19 6 -0.000000378 -0.000001723 -0.000001019 20 6 -0.000000165 -0.000000463 -0.000000355 21 6 -0.000000032 -0.000000626 -0.000000255 22 6 -0.000000077 -0.000001046 -0.000000505 23 6 -0.000000233 -0.000001351 -0.000000747 24 6 -0.000000451 -0.000001163 -0.000000755 25 6 -0.000000412 -0.000000716 -0.000000592 26 6 -0.000000033 0.000000516 0.000000207 27 6 -0.000000250 0.000000296 0.000000014 28 6 -0.000000341 0.000000522 0.000000022 29 6 -0.000000142 0.000000867 0.000000332 30 6 0.000000048 0.000001093 0.000000575 31 6 0.000000075 0.000000939 0.000000447 32 1 0.000001083 -0.000001219 0.000000027 33 1 0.000000943 0.000000207 0.000000564 34 1 -0.000000178 -0.000000153 -0.000000168 35 1 -0.000000034 0.000000989 0.000000436 36 1 0.000000035 0.000000365 0.000000172 37 1 0.000000177 -0.000000430 -0.000000094 38 1 0.000000059 -0.000001159 -0.000000494 39 1 -0.000000637 -0.000001368 -0.000000991 40 1 -0.000000530 -0.000000623 -0.000000574 41 1 -0.000000381 -0.000000002 -0.000000189 42 1 -0.000000212 0.000001015 0.000000357 43 1 0.000000182 0.000001409 0.000000744 44 1 0.000000689 0.000000484 0.000000628 45 1 0.000000580 0.000000063 0.000000319 46 1 -0.000000853 0.000000544 -0.000000210 47 1 -0.000000852 0.000001082 0.000000031 48 1 -0.000000757 0.000001009 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000027 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= -3.96D-11 DEPred=-7.90D-12 R= 5.01D+00 Trust test= 5.01D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.27949597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. 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 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 -0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 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2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.287453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979811 6.699716 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428029 4.481593 5 7 0 1.110681 11.215301 5.090259 6 7 0 2.126699 10.941880 5.936928 7 7 0 2.679305 12.653604 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766430 4.199192 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457618 12.233499 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119804 3.456186 16 6 0 -1.475517 7.895924 5.810564 17 6 0 -2.183674 7.277717 8.054573 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819963 5.786411 10.912735 23 6 0 2.016243 5.273110 10.389650 24 6 0 2.265796 5.345152 9.011982 25 6 0 1.325331 5.920522 8.171773 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886353 6.081051 33 1 0 0.798227 12.634425 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733867 7.070139 8.961169 37 1 0 -1.020747 6.775660 10.485742 38 1 0 0.630749 5.739042 11.979690 39 1 0 3.190677 4.948095 8.607399 40 1 0 1.513775 5.969367 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356839 44 1 0 -0.941923 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427841 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928101 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447383 3.883069 5.609920 2.853083 0.000000 6 N 5.940217 5.185096 6.193192 3.086294 1.350519 7 N 7.633312 5.323910 5.678404 4.517542 2.192204 8 N 2.556038 5.270970 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139699 9.010129 10.180067 10 C 7.220189 5.842970 6.181304 4.074875 2.083277 11 C 6.595773 4.016531 5.282754 3.829009 1.345632 12 C 4.088686 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715506 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932419 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928279 18 C 2.543190 6.359245 8.774848 4.071426 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055295 22 C 6.073735 9.959969 11.623376 6.957536 7.966090 23 C 6.764583 10.225696 11.202767 6.762264 8.013314 24 C 6.297177 9.316242 9.897188 5.605873 7.153519 25 C 4.981851 7.996981 8.961043 4.468041 6.129966 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008385 6.917923 6.820401 4.797002 3.125481 33 H 6.775812 3.409993 5.106992 4.323294 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851778 37 H 4.423350 8.746778 11.359945 6.573354 7.305109 38 H 6.769946 10.822344 12.672207 7.978553 8.813853 39 H 7.122434 9.754827 9.733823 5.794085 7.481613 40 H 4.926479 7.376921 7.951164 3.621225 5.634030 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150134 2.316543 6.160255 3.362021 2.072115 45 H 3.497722 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631256 5.190633 47 H 3.463407 4.388635 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447361 0.000000 9 N 9.196287 11.292781 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978775 0.000000 11 C 2.203508 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438232 1.305107 8.894049 5.992584 17 C 6.040681 8.045470 2.306748 7.760500 7.356300 18 C 5.254926 7.380237 1.378678 6.862403 6.562653 19 C 8.263151 10.416509 6.486573 1.163234 9.130079 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209291 9.425717 5.089825 2.592202 8.194204 24 C 6.387383 8.565330 4.252131 3.510752 7.376161 25 C 5.554346 7.757598 2.871243 4.833405 6.675296 26 C 4.022041 4.382243 4.426712 11.344535 4.658223 27 C 4.395703 4.503182 5.181387 11.507768 4.786476 28 C 5.481052 5.080227 6.530860 12.820561 5.633210 29 C 6.173688 5.529228 7.207712 13.914083 6.303712 30 C 5.914338 5.426695 6.690327 13.789428 6.206296 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687438 1.081956 33 H 3.232378 2.149390 6.170390 12.301044 3.147187 34 H 3.264262 5.060662 1.905896 8.162667 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933562 3.350827 7.717501 8.209985 37 H 6.924991 9.127001 4.073595 5.635910 8.128630 38 H 8.113098 10.343759 5.835925 3.493380 9.155659 39 H 6.647475 8.716749 4.891951 3.494457 7.518395 40 H 5.144553 7.245194 2.525590 5.647239 6.243952 41 H 4.187500 4.578687 4.923090 10.697835 4.595476 42 H 7.121472 6.255965 8.280706 14.914973 7.129205 43 H 6.711350 6.091835 7.452587 14.704124 6.973325 44 H 3.263085 3.954706 4.085544 10.978411 4.118128 45 H 2.526083 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932918 3.470419 10.546634 7.753330 48 H 6.086301 6.954974 4.179108 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969538 2.522537 1.504352 2.481238 17 C 7.214757 4.789599 4.817589 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971872 8.927514 8.919752 9.263271 20 C 7.401562 5.369088 5.282514 4.933461 5.478187 21 C 8.388061 6.411997 6.528082 6.146234 6.768952 22 C 9.270440 7.492064 7.594614 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934191 24 C 8.395072 6.839675 6.597507 6.598950 6.872913 25 C 7.416413 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753816 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602582 4.874223 5.926039 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671579 37 H 8.626667 6.565146 6.820542 6.312863 7.046646 38 H 10.105416 8.352804 8.556155 8.275195 8.863438 39 H 8.648211 7.296801 6.938592 7.074615 7.214789 40 H 6.871258 5.155274 4.626785 4.613645 4.791272 41 H 4.049903 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099716 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959114 7.076873 8.932387 7.177177 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171970 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876211 44 H 3.379332 5.139157 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132488 4.485903 46 H 2.766967 4.795892 4.187358 8.573600 5.083722 47 H 2.690368 4.482031 4.395354 9.436032 5.582104 48 H 3.436368 5.706802 5.403095 10.241344 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697513 9.604563 9.358080 8.135707 7.051840 28 C 10.080754 10.987749 10.716411 9.471829 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361070 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953403 8.405619 8.137960 7.374159 6.863341 33 H 9.106164 10.073651 10.139019 9.241063 8.182260 34 H 5.102334 5.998091 5.845656 4.729262 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923435 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224277 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790830 6.554466 45 H 5.426275 6.526776 6.825525 6.107149 4.917430 46 H 6.440459 7.428091 7.307357 6.150513 4.919918 47 H 6.779508 7.936377 8.091963 7.127352 5.814952 48 H 7.831840 8.934887 8.934872 7.822101 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614258 6.433258 7.194595 7.204502 33 H 3.176286 3.711896 4.125816 4.112263 3.624213 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060121 4.107025 36 H 7.302155 8.312180 9.600519 10.033459 9.220988 37 H 8.340581 9.143443 10.514090 11.166327 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172670 9.454024 10.591815 10.577440 40 H 5.892801 6.116271 7.454031 8.466880 8.313135 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997788 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402029 48 H 2.666369 3.192232 3.926182 4.231805 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044009 4.993939 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764081 8.543529 5.214779 5.207965 37 H 9.150629 8.408827 9.278445 5.630694 6.818245 38 H 11.044618 9.160884 10.911498 7.021582 8.942627 39 H 9.440469 7.427896 9.520350 5.018676 8.083987 40 H 7.126363 6.498539 7.599659 2.751393 5.630533 41 H 3.369672 5.279338 4.275048 3.172778 4.523959 42 H 3.390752 7.975469 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427923 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061887 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764322 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803426 10.084950 7.322863 5.424636 42 H 11.096205 12.249367 13.921529 11.566299 9.484657 43 H 9.735222 11.177728 13.144239 11.542878 9.235237 44 H 6.030009 7.106954 9.060918 8.305973 6.113305 45 H 4.832906 5.529052 7.345044 6.678282 4.606713 46 H 5.806806 6.876033 8.452960 6.377237 4.041462 47 H 5.372143 6.964931 8.865010 7.546057 5.158716 48 H 6.702957 8.111825 9.923884 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410884 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527795006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3256 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1352 736. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 0.000000001 0.000000807 0.000000343 2 9 0.000000310 0.000001137 0.000000707 3 9 -0.000000528 0.000000283 -0.000000153 4 8 -0.000000180 -0.000000064 -0.000000117 5 7 0.000000764 -0.000000091 0.000000291 6 7 0.000000878 -0.000000711 0.000000178 7 7 0.000001020 -0.000000583 0.000000366 8 7 -0.000000229 0.000000081 -0.000000082 9 7 -0.000000360 -0.000002126 -0.000001150 10 6 0.000001012 -0.000000822 0.000000156 11 6 0.000001006 -0.000000096 0.000000397 12 6 0.000000491 0.000000150 0.000000392 13 6 0.000000054 0.000000325 0.000000144 14 6 -0.000000213 0.000000691 0.000000227 15 6 -0.000000688 0.000000829 0.000000002 16 6 -0.000000112 0.000000516 0.000000124 17 6 -0.000000013 0.000000342 0.000000149 18 6 -0.000000140 -0.000000029 -0.000000041 19 6 -0.000000533 -0.000001643 -0.000001165 20 6 -0.000000180 -0.000000465 -0.000000282 21 6 0.000000005 -0.000000614 -0.000000261 22 6 0.000000071 -0.000001084 -0.000000562 23 6 -0.000000259 -0.000001339 -0.000000709 24 6 -0.000000488 -0.000001185 -0.000000670 25 6 -0.000000360 -0.000000785 -0.000000556 26 6 -0.000000047 0.000000535 0.000000221 27 6 -0.000000259 0.000000322 -0.000000006 28 6 -0.000000297 0.000000474 0.000000081 29 6 -0.000000173 0.000000891 0.000000316 30 6 0.000000058 0.000001104 0.000000512 31 6 0.000000131 0.000000911 0.000000508 32 1 0.000001103 -0.000001213 0.000000043 33 1 0.000000979 0.000000161 0.000000632 34 1 -0.000000190 -0.000000144 -0.000000170 35 1 -0.000000049 0.000000980 0.000000427 36 1 0.000000065 0.000000349 0.000000206 37 1 0.000000168 -0.000000380 -0.000000102 38 1 0.000000068 -0.000001131 -0.000000518 39 1 -0.000000673 -0.000001386 -0.000000992 40 1 -0.000000563 -0.000000634 -0.000000602 41 1 -0.000000379 0.000000009 -0.000000211 42 1 -0.000000211 0.000001014 0.000000354 43 1 0.000000175 0.000001408 0.000000748 44 1 0.000000691 0.000000488 0.000000577 45 1 0.000000576 0.000000067 0.000000365 46 1 -0.000000876 0.000000547 -0.000000221 47 1 -0.000000864 0.000001086 0.000000038 48 1 -0.000000759 0.000001016 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000035 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= 5.50D-11 DEPred=-5.29D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.55682464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 -0.00000 -0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09355 A50 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07539 A54 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11665 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 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0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.115909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979818 6.699717 2 9 0 -1.992312 10.817541 2.789941 3 9 0 2.392334 9.343760 -0.040611 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110672 11.215307 5.090259 6 7 0 2.126699 10.941886 5.936916 7 7 0 2.679277 12.653633 4.564467 8 7 0 -0.489480 7.380056 6.492416 9 7 0 3.766420 4.199170 11.971752 10 6 0 3.039801 11.829206 5.581819 11 6 0 1.457592 12.233519 4.281793 12 6 0 -0.109582 10.439130 5.114534 13 6 0 -0.053056 9.196328 4.183066 14 6 0 -1.352612 8.344852 4.380027 15 6 0 -1.370216 7.119796 3.456185 16 6 0 -1.475513 7.895920 5.810562 17 6 0 -2.183669 7.277725 8.054575 18 6 0 -0.864118 7.030265 7.772277 19 6 0 2.981142 4.681217 11.261764 20 6 0 0.123521 6.433290 8.681887 21 6 0 -0.110645 6.362406 10.063649 22 6 0 0.819980 5.786443 10.912740 23 6 0 2.016238 5.273099 10.389649 24 6 0 2.265773 5.345102 9.011976 25 6 0 1.325311 5.920477 8.171767 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284088 1.975300 28 6 0 1.303908 9.708465 0.660228 29 6 0 0.340400 10.492300 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436036 2.100111 32 1 0 3.997999 11.886377 6.081036 33 1 0 0.798191 12.634446 3.524744 34 1 0 0.897263 7.979433 5.330463 35 1 0 -2.210774 8.980014 4.144358 36 1 0 -2.733860 7.070151 8.961173 37 1 0 -1.020710 6.775734 10.485750 38 1 0 0.630781 5.739106 11.979699 39 1 0 3.190638 4.948010 8.607389 40 1 0 1.513740 5.969293 7.105191 41 1 0 1.961281 8.671036 2.422530 42 1 0 0.463681 10.805044 -0.986290 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941931 11.087651 4.836917 45 1 0 -0.251067 10.115324 6.147009 46 1 0 -0.490820 6.496986 3.635827 47 1 0 -2.265865 6.520276 3.637768 48 1 0 -1.371839 7.427832 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928092 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447372 3.883064 5.609918 2.853087 0.000000 6 N 5.940213 5.185091 6.193175 3.086291 1.350519 7 N 7.633299 5.323901 5.678410 4.517556 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349134 12.699270 13.139703 9.010132 10.180085 10 C 7.220182 5.842962 6.181293 4.074881 2.083277 11 C 6.595757 4.016523 5.282767 3.829024 1.345632 12 C 4.088673 3.015227 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715514 3.808438 5.597356 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932419 4.269135 17 C 1.714592 6.346911 9.525773 4.976481 5.928271 18 C 2.543190 6.359242 8.774849 4.071425 5.348607 19 C 8.188743 11.582810 12.240494 7.975552 9.180439 20 C 3.982807 7.642867 9.471026 4.747996 6.061513 21 C 4.699172 8.734742 10.828179 6.070642 7.055273 22 C 6.073735 9.959959 11.623369 6.957526 7.966075 23 C 6.764582 10.225696 11.202770 6.762266 8.013328 24 C 6.297175 9.316254 9.897203 5.605889 7.153561 25 C 4.981849 7.996993 8.961058 4.468059 6.130007 26 C 5.268142 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665883 28 C 7.595488 4.078087 1.344938 4.036190 4.683277 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932235 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681703 32 H 8.008382 6.917914 6.820383 4.797005 3.125481 33 H 6.775791 3.409984 5.107021 4.323313 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257887 10.605625 6.040244 6.851768 37 H 4.423352 8.746753 11.359925 6.573331 7.305061 38 H 6.769947 10.822327 12.672193 7.978537 8.813822 39 H 7.122431 9.754848 9.733849 5.794112 7.481676 40 H 4.926474 7.376943 7.951192 3.621263 5.634100 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374774 2.555546 4.510125 5.769686 5.443066 44 H 4.150114 2.316543 6.160257 3.362021 2.072114 45 H 3.497711 3.846419 6.772704 2.720713 2.044753 46 H 4.208351 4.651579 5.471097 2.631255 5.190635 47 H 3.463419 4.388636 6.572774 3.946066 5.962721 48 H 4.611394 3.467151 4.882060 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454168 6.447373 0.000000 9 N 9.196312 11.292815 7.632420 0.000000 10 C 1.321811 1.358183 5.751517 9.978810 0.000000 11 C 2.203509 1.322465 5.677503 11.358561 2.087323 12 C 2.435166 3.603378 3.376509 10.048977 3.474087 13 C 3.297620 4.423128 2.970254 10.011175 4.295849 14 C 4.612385 5.903874 2.477502 10.051142 5.733961 15 C 5.743764 6.946224 3.172086 10.364843 6.793019 16 C 4.719090 6.438234 1.305107 8.894048 5.992589 17 C 6.040681 8.045463 2.306748 7.760498 7.356298 18 C 5.254933 7.380241 1.378678 6.862402 6.562661 19 C 8.263174 10.416540 6.486573 1.163234 9.130112 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.557993 8.809324 3.732671 4.832399 7.739380 22 C 7.283195 9.534979 4.877863 3.510335 8.358307 23 C 7.209312 9.425743 5.089824 2.592202 8.194232 24 C 6.387435 8.565392 4.252133 3.510752 7.376225 25 C 5.554398 7.757655 2.871246 4.833404 6.675356 26 C 4.022031 4.382245 4.426713 11.344538 4.658216 27 C 4.395689 4.503189 5.181388 11.507772 4.786468 28 C 5.481036 5.080230 6.530861 12.820564 5.633199 29 C 6.173673 5.529225 7.207713 13.914087 6.303699 30 C 5.914326 5.426688 6.690327 13.789431 6.206284 31 C 4.907491 4.872131 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372882 9.687482 1.081956 33 H 3.232378 2.149390 6.170397 12.301066 3.147187 34 H 3.264265 5.060678 1.905897 8.162669 4.412981 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910969 8.933551 3.350827 7.717497 8.209981 37 H 6.924947 9.126948 4.073588 5.635911 8.128583 38 H 8.113071 10.343726 5.835921 3.493379 9.155630 39 H 6.647552 8.716841 4.891955 3.494456 7.518489 40 H 5.144635 7.245285 2.525596 5.647240 6.244045 41 H 4.187486 4.578700 4.923092 10.697839 4.595471 42 H 7.121457 6.255962 8.280707 14.914976 7.129191 43 H 6.711339 6.091825 7.452587 14.704127 6.973312 44 H 3.263087 3.954703 4.085542 10.978415 4.118127 45 H 2.526087 4.187405 2.767280 9.223271 3.753217 46 H 5.648323 6.986858 2.989969 9.638034 6.684664 47 H 6.643143 7.932923 3.470415 10.546624 7.753332 48 H 6.086295 6.954979 4.179104 11.326743 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393572 1.554151 0.000000 14 C 4.798815 2.543742 1.566094 0.000000 15 C 5.901550 3.918839 2.564226 1.534456 0.000000 16 C 5.454814 2.969535 2.522536 1.504352 2.481239 17 C 7.214745 4.789588 4.817586 3.915574 4.672455 18 C 6.681891 4.387857 4.269906 3.670712 4.346585 19 C 10.396079 8.971877 8.927517 8.919751 9.263264 20 C 7.401569 5.369087 5.282514 4.933461 5.478184 21 C 8.388038 6.411974 6.528069 6.146229 6.768954 22 C 9.270425 7.492047 7.594604 7.344518 7.885112 23 C 9.277145 7.683347 7.628590 7.543234 7.934184 24 C 8.395122 6.839699 6.597521 6.598952 6.872901 25 C 7.416461 5.641260 5.342362 5.236999 5.562459 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753828 3.588186 2.534659 3.622759 3.664217 28 C 4.417607 4.729976 3.809727 4.770057 4.655054 29 C 4.715411 5.090298 4.354601 5.125926 5.093130 30 C 4.371145 4.400294 3.851730 4.424434 4.633800 31 C 3.675128 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643812 33 H 1.081054 2.858479 3.602592 4.874226 5.926049 34 H 4.417117 2.666546 1.923658 2.469574 3.064858 35 H 4.905211 2.735922 2.168879 1.093349 2.154189 36 H 8.131742 5.747476 5.876874 4.951728 5.671585 37 H 8.626614 6.565103 6.820517 6.312855 7.046652 38 H 10.105383 8.352775 8.556139 8.275190 8.863441 39 H 8.648286 7.296841 6.938616 7.074620 7.214773 40 H 6.871335 5.155321 4.626816 4.613651 4.791253 41 H 4.049919 3.829036 2.726348 3.862652 3.817547 42 H 5.548072 6.138614 5.438495 6.176473 6.056386 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716411 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092732 4.227578 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610838 5.699172 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028467 2.502827 3.717664 1.403255 22 C 5.979248 4.406238 3.774358 2.452338 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800870 24 C 5.545534 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764146 2.486930 3.718282 1.402677 26 C 3.865284 6.247859 5.755889 10.289687 6.762625 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097204 31 C 4.534456 6.863058 6.616153 11.491184 7.769878 32 H 6.779103 7.959116 7.076885 8.932427 7.177197 33 H 5.731346 7.622685 7.225764 11.308431 8.093556 34 H 2.422300 4.171968 3.156872 7.099374 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828980 2.741364 2.729879 4.583014 2.163435 38 H 6.866337 5.069031 4.648033 2.675585 3.408045 39 H 6.187519 5.883566 4.634031 2.675962 3.408639 40 H 3.784653 4.035363 2.687912 4.592331 2.152666 41 H 4.887855 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923135 10.616100 43 H 6.521969 8.787875 8.672030 13.626737 9.876210 44 H 3.379325 5.139141 5.008471 9.884915 6.130420 45 H 2.556994 3.927560 3.540470 8.132492 4.485900 46 H 2.766967 4.795897 4.187357 8.573590 5.083718 47 H 2.690369 4.482039 4.395356 9.436023 5.582102 48 H 3.436368 5.706807 5.403095 10.241337 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790387 2.411530 1.386173 0.000000 26 C 8.036081 9.076927 9.030517 7.921768 6.711711 27 C 8.697502 9.604555 9.358082 8.135722 7.051856 28 C 10.080744 10.987740 10.716413 9.471843 8.412641 29 C 10.846380 11.853057 11.707766 10.517479 9.376834 30 C 10.332218 11.439077 11.456816 10.361082 9.131166 31 C 8.978939 10.109826 10.189426 9.146404 7.884625 32 H 7.953389 8.405614 8.137995 7.374231 6.863408 33 H 9.106138 10.073634 10.139033 9.241107 8.182302 34 H 5.102323 5.998082 5.845657 4.729277 3.534902 35 H 6.804441 8.074364 8.403125 7.546241 6.171279 36 H 2.932169 4.252799 5.275734 5.289112 4.292061 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246778 9.039198 8.661638 7.387513 6.404979 42 H 11.923424 12.918986 12.744600 11.533596 10.414961 43 H 11.065210 12.224268 12.324732 11.274527 10.011889 44 H 7.094907 8.253651 8.566949 7.790850 6.554487 45 H 5.426250 6.526756 6.825527 6.107172 4.917455 46 H 6.440461 7.428090 7.307349 6.150497 4.919902 47 H 6.779517 7.936382 8.091956 7.127334 5.814933 48 H 7.831841 8.934886 8.934865 7.822090 6.539879 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614246 6.433241 7.194577 7.204487 33 H 3.176301 3.711922 4.125842 4.112282 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340558 9.143422 10.514069 11.166306 10.527647 38 H 10.055262 10.628567 12.014131 12.850195 12.390105 39 H 8.143802 8.172695 9.454049 10.591839 10.577462 40 H 5.892829 6.116301 7.454059 8.466906 8.313159 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324182 3.653340 4.731684 5.436129 5.219461 47 H 4.007231 4.726327 5.636805 5.956642 5.402030 48 H 2.666371 3.192233 3.926184 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044019 4.993955 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861265 8.764082 8.543508 5.214777 5.207965 37 H 9.150605 8.408781 9.278390 5.630674 6.818237 38 H 11.044602 9.160858 10.911463 7.021568 8.942622 39 H 9.440491 7.428002 9.520419 5.018699 8.083993 40 H 7.126388 6.498639 7.599729 2.751430 5.630540 41 H 3.369672 5.279328 4.275076 3.172779 4.523959 42 H 3.390752 7.975449 4.879348 6.933501 6.066877 43 H 2.136528 7.992427 4.119447 6.556798 4.579390 44 H 2.813770 5.156423 2.672527 3.645167 2.555726 45 H 4.109714 4.603861 3.784599 2.558796 3.023242 46 H 4.246726 7.427925 6.272345 2.645036 3.063049 47 H 4.425813 8.602359 6.839905 3.872949 2.511967 48 H 3.061890 7.887105 5.750254 3.740993 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312120 0.000000 38 H 4.712111 2.456400 0.000000 39 H 6.303041 4.960268 4.307108 0.000000 40 H 4.764311 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803406 10.084936 7.322890 5.424668 42 H 11.096203 12.249345 13.921513 11.566323 9.484682 43 H 9.735217 11.177705 13.144222 11.542899 9.235259 44 H 6.029992 7.106908 9.060888 8.306008 6.113344 45 H 4.832894 5.529004 7.345013 6.678319 4.606760 46 H 5.806811 6.876040 8.452962 6.377216 4.041436 47 H 5.372153 6.964950 8.865021 7.546031 5.158684 48 H 6.702962 8.111828 9.923885 8.087063 5.702575 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494479 6.390180 6.053972 4.766584 4.410882 47 H 4.896053 6.869612 5.980936 4.904251 4.824943 48 H 3.557452 5.127822 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525163680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000017 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2754. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3123 743. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2754. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2256 201. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 0.000000783 0.000000415 2 9 0.000000346 0.000001138 0.000000684 3 9 -0.000000505 0.000000264 -0.000000157 4 8 -0.000000157 -0.000000069 -0.000000111 5 7 0.000000822 -0.000000228 0.000000386 6 7 0.000000672 -0.000000540 0.000000123 7 7 0.000001222 -0.000000536 0.000000303 8 7 -0.000000114 0.000000057 -0.000000033 9 7 -0.000000390 -0.000002110 -0.000001182 10 6 0.000001027 -0.000000867 0.000000169 11 6 0.000000838 -0.000000216 0.000000475 12 6 0.000000607 0.000000258 0.000000341 13 6 0.000000000 0.000000310 0.000000198 14 6 -0.000000193 0.000000648 0.000000177 15 6 -0.000000741 0.000000876 0.000000015 16 6 -0.000000272 0.000000501 0.000000176 17 6 -0.000000000 0.000000349 0.000000119 18 6 -0.000000115 -0.000000017 -0.000000083 19 6 -0.000000295 -0.000001769 -0.000000944 20 6 -0.000000190 -0.000000445 -0.000000391 21 6 -0.000000024 -0.000000625 -0.000000286 22 6 -0.000000172 -0.000001003 -0.000000481 23 6 -0.000000253 -0.000001338 -0.000000772 24 6 -0.000000451 -0.000001145 -0.000000854 25 6 -0.000000443 -0.000000703 -0.000000580 26 6 -0.000000021 0.000000509 0.000000202 27 6 -0.000000256 0.000000293 0.000000025 28 6 -0.000000345 0.000000525 0.000000021 29 6 -0.000000138 0.000000865 0.000000326 30 6 0.000000038 0.000001095 0.000000590 31 6 0.000000063 0.000000944 0.000000444 32 1 0.000001124 -0.000001211 0.000000044 33 1 0.000000989 0.000000194 0.000000603 34 1 -0.000000178 -0.000000146 -0.000000179 35 1 -0.000000036 0.000000995 0.000000437 36 1 0.000000021 0.000000362 0.000000177 37 1 0.000000177 -0.000000443 -0.000000092 38 1 0.000000058 -0.000001168 -0.000000487 39 1 -0.000000625 -0.000001367 -0.000000989 40 1 -0.000000522 -0.000000622 -0.000000560 41 1 -0.000000389 -0.000000000 -0.000000189 42 1 -0.000000213 0.000001017 0.000000354 43 1 0.000000183 0.000001410 0.000000742 44 1 0.000000688 0.000000477 0.000000639 45 1 0.000000576 0.000000065 0.000000315 46 1 -0.000000851 0.000000547 -0.000000208 47 1 -0.000000851 0.000001081 0.000000030 48 1 -0.000000757 0.000001007 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000032 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= -6.37D-12 DEPred=-1.12D-11 R= 5.71D-01 Trust test= 5.71D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.33331015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.032290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392324 9.343748 -0.040616 4 8 0 1.083738 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090259 6 7 0 2.126699 10.941881 5.936928 7 7 0 2.679303 12.653605 4.564463 8 7 0 -0.489482 7.380062 6.492419 9 7 0 3.766430 4.199190 11.971754 10 6 0 3.039811 11.829187 5.581827 11 6 0 1.457617 12.233500 4.281785 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183066 14 6 0 -1.352617 8.344858 4.380030 15 6 0 -1.370228 7.119803 3.456187 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981149 4.681233 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110663 6.362370 10.063644 22 6 0 0.819964 5.786412 10.912735 23 6 0 2.016243 5.273109 10.389650 24 6 0 2.265795 5.345150 9.011982 25 6 0 1.325330 5.920520 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975298 28 6 0 1.303900 9.708458 0.660225 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860162 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886354 6.081050 33 1 0 0.798225 12.634425 3.524726 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210777 8.980023 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020745 6.775663 10.485742 38 1 0 0.630750 5.739044 11.979690 39 1 0 3.190675 4.948091 8.607399 40 1 0 1.513773 5.969364 7.105201 41 1 0 1.961273 8.671028 2.422527 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087659 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490832 6.496991 3.635825 47 1 0 -2.265877 6.520285 3.637772 48 1 0 -1.371853 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609920 2.853083 0.000000 6 N 5.940216 5.185096 6.193191 3.086294 1.350518 7 N 7.633311 5.323910 5.678403 4.517542 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385844 9 N 9.349135 12.699268 13.139699 9.010129 10.180068 10 C 7.220188 5.842970 6.181304 4.074875 2.083277 11 C 6.595771 4.016531 5.282754 3.829009 1.345632 12 C 4.088684 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008617 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180424 20 C 3.982807 7.642869 9.471024 4.747996 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055294 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764583 10.225696 11.202767 6.762264 8.013315 24 C 6.297177 9.316243 9.897188 5.605874 7.153522 25 C 4.981851 7.996982 8.961043 4.468041 6.129968 26 C 5.268146 2.374805 3.627136 2.359971 3.017736 27 C 6.424998 3.624294 2.348533 2.650549 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844374 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714080 31 C 5.611859 1.354363 4.068912 3.688246 3.681707 32 H 8.008384 6.917923 6.820401 4.797002 3.125481 33 H 6.775811 3.409992 5.106992 4.323295 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605625 6.040246 6.851777 37 H 4.423350 8.746777 11.359944 6.573353 7.305108 38 H 6.769946 10.822343 12.672206 7.978552 8.813852 39 H 7.122434 9.754828 9.733824 5.794086 7.481616 40 H 4.926479 7.376922 7.951165 3.621227 5.634033 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124656 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150132 2.316543 6.160256 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720714 2.044752 46 H 4.208345 4.651577 5.471091 2.631255 5.190633 47 H 3.463409 4.388636 6.572771 3.946067 5.962721 48 H 4.611388 3.467148 4.882059 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454158 6.447361 0.000000 9 N 9.196288 11.292783 7.632421 0.000000 10 C 1.321811 1.358183 5.751504 9.978777 0.000000 11 C 2.203509 1.322465 5.677495 11.358538 2.087324 12 C 2.435165 3.603378 3.376508 10.048971 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364850 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254927 7.380237 1.378678 6.862403 6.562654 19 C 8.263153 10.416510 6.486573 1.163234 9.130081 20 C 5.645786 7.885271 2.462908 5.393073 6.872467 21 C 6.558010 8.809344 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510335 8.358315 23 C 7.209293 9.425719 5.089825 2.592202 8.194206 24 C 6.387386 8.565333 4.252131 3.510752 7.376164 25 C 5.554349 7.757600 2.871243 4.833405 6.675299 26 C 4.022041 4.382243 4.426712 11.344535 4.658222 27 C 4.395703 4.503182 5.181387 11.507768 4.786475 28 C 5.481052 5.080226 6.530860 12.820561 5.633210 29 C 6.173688 5.529227 7.207713 13.914083 6.303712 30 C 5.914337 5.426694 6.690327 13.789428 6.206296 31 C 4.907500 4.872136 5.365872 12.571368 5.432725 32 H 2.101094 2.151207 6.372868 9.687441 1.081956 33 H 3.232378 2.149389 6.170391 12.301045 3.147187 34 H 3.264262 5.060662 1.905896 8.162667 4.412970 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910970 8.933561 3.350827 7.717501 8.209984 37 H 6.924990 9.126999 4.073595 5.635910 8.128629 38 H 8.113097 10.343758 5.835924 3.493380 9.155658 39 H 6.647479 8.716753 4.891951 3.494457 7.518399 40 H 5.144557 7.245198 2.525590 5.647239 6.243956 41 H 4.187500 4.578687 4.923090 10.697835 4.595475 42 H 7.121472 6.255965 8.280706 14.914973 7.129205 43 H 6.711350 6.091834 7.452587 14.704124 6.973324 44 H 3.263085 3.954706 4.085544 10.978412 4.118128 45 H 2.526083 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638043 6.684660 47 H 6.643143 7.932918 3.470419 10.546633 7.753330 48 H 6.086301 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672451 18 C 6.681891 4.387861 4.269907 3.670713 4.346585 19 C 10.396058 8.971872 8.927514 8.919752 9.263270 20 C 7.401562 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270440 7.492064 7.594614 7.344522 7.885112 23 C 9.277129 7.683344 7.628588 7.543235 7.934190 24 C 8.395075 6.839677 6.597507 6.598950 6.872912 25 C 7.416416 5.641236 5.342347 5.236996 5.562469 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753816 3.588187 2.534659 3.622758 3.664214 28 C 4.417597 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858479 3.602582 4.874223 5.926040 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131756 5.747487 5.876878 4.951727 5.671580 37 H 8.626665 6.565145 6.820541 6.312863 7.046646 38 H 10.105415 8.352803 8.556154 8.275195 8.863438 39 H 8.648214 7.296803 6.938593 7.074615 7.214788 40 H 6.871261 5.155276 4.626786 4.613645 4.791271 41 H 4.049903 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189686 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092721 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906217 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097205 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779097 7.959113 7.076874 8.932389 7.177178 33 H 5.731348 7.622700 7.225768 11.308413 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741358 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883570 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787879 8.672032 13.626735 9.876211 44 H 3.379332 5.139155 5.008479 9.884913 6.130425 45 H 2.556996 3.927570 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706803 5.403095 10.241343 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036092 9.076936 9.030515 7.921754 6.711697 27 C 8.697512 9.604563 9.358080 8.135708 7.051841 28 C 10.080754 10.987748 10.716411 9.471829 8.412627 29 C 10.846391 11.853066 11.707764 10.517466 9.376821 30 C 10.332229 11.439086 11.456815 10.361070 9.131154 31 C 8.978952 10.109836 10.189425 9.146392 7.884613 32 H 7.953403 8.405619 8.137962 7.374162 6.863345 33 H 9.106163 10.073651 10.139020 9.241065 8.182262 34 H 5.102334 5.998090 5.845656 4.729263 3.534886 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289119 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246787 9.039206 8.661635 7.387498 6.404963 42 H 11.923434 12.918995 12.744598 11.533582 10.414948 43 H 11.065222 12.224277 12.324731 11.274516 10.011877 44 H 7.094931 8.253670 8.566948 7.790831 6.554467 45 H 5.426275 6.526775 6.825526 6.107150 4.917431 46 H 6.440459 7.428090 7.307356 6.150511 4.919917 47 H 6.779508 7.936377 8.091962 7.127350 5.814950 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626029 5.614258 6.433257 7.194594 7.204501 33 H 3.176286 3.711897 4.125816 4.112263 3.624213 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340581 9.143442 10.514089 11.166327 10.527669 38 H 10.055277 10.628582 12.014145 12.850210 12.390121 39 H 8.143779 8.172671 9.454025 10.591816 10.577441 40 H 5.892802 6.116272 7.454032 8.466881 8.313136 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490851 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731679 5.436124 5.219457 47 H 4.007230 4.726325 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926183 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117037 4.163293 0.000000 34 H 4.434857 5.044010 4.993939 0.000000 35 H 2.835623 7.123659 4.774170 3.473888 0.000000 36 H 7.861269 8.764081 8.543528 5.214779 5.207965 37 H 9.150628 8.408825 9.278443 5.630694 6.818245 38 H 11.044618 9.160884 10.911497 7.021581 8.942626 39 H 9.440470 7.427901 9.520353 5.018676 8.083987 40 H 7.126364 6.498544 7.599662 2.751394 5.630533 41 H 3.369672 5.279337 4.275048 3.172778 4.523959 42 H 3.390752 7.975468 4.879330 6.933501 6.066878 43 H 2.136528 7.992442 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272329 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764322 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084949 7.322864 5.424637 42 H 11.096204 12.249366 13.921528 11.566300 9.484658 43 H 9.735222 11.177728 13.144238 11.542879 9.235238 44 H 6.030008 7.106952 9.060917 8.305975 6.113306 45 H 4.832905 5.529050 7.345043 6.678283 4.606715 46 H 5.806806 6.876033 8.452959 6.377235 4.041460 47 H 5.372143 6.964932 8.865009 7.546055 5.158714 48 H 6.702957 8.111825 9.923883 8.087076 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1527942097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000017 -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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2423 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2614 2523. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000046 0.000000795 0.000000334 2 9 0.000000295 0.000001143 0.000000715 3 9 -0.000000543 0.000000289 -0.000000143 4 8 -0.000000165 -0.000000065 -0.000000134 5 7 0.000000586 -0.000000068 0.000000187 6 7 0.000001055 -0.000000774 0.000000321 7 7 0.000000902 -0.000000691 0.000000416 8 7 -0.000000216 0.000000079 -0.000000110 9 7 -0.000000435 -0.000002079 -0.000001218 10 6 0.000001011 -0.000000717 0.000000061 11 6 0.000001251 0.000000050 0.000000382 12 6 0.000000402 0.000000052 0.000000390 13 6 0.000000060 0.000000320 0.000000142 14 6 -0.000000212 0.000000703 0.000000252 15 6 -0.000000676 0.000000820 0.000000007 16 6 -0.000000164 0.000000540 0.000000067 17 6 -0.000000015 0.000000339 0.000000148 18 6 -0.000000170 -0.000000045 0.000000050 19 6 -0.000000202 -0.000001850 -0.000000869 20 6 -0.000000179 -0.000000467 -0.000000257 21 6 0.000000001 -0.000000600 -0.000000330 22 6 -0.000000095 -0.000001006 -0.000000512 23 6 -0.000000404 -0.000001251 -0.000000820 24 6 -0.000000465 -0.000001174 -0.000000867 25 6 -0.000000412 -0.000000765 -0.000000547 26 6 -0.000000048 0.000000540 0.000000237 27 6 -0.000000238 0.000000321 -0.000000032 28 6 -0.000000290 0.000000467 0.000000081 29 6 -0.000000174 0.000000890 0.000000324 30 6 0.000000072 0.000001104 0.000000485 31 6 0.000000122 0.000000923 0.000000507 32 1 0.000001062 -0.000001225 0.000000032 33 1 0.000000963 0.000000137 0.000000643 34 1 -0.000000189 -0.000000152 -0.000000154 35 1 -0.000000049 0.000000977 0.000000428 36 1 0.000000080 0.000000352 0.000000199 37 1 0.000000186 -0.000000382 -0.000000099 38 1 0.000000094 -0.000001144 -0.000000483 39 1 -0.000000638 -0.000001408 -0.000000974 40 1 -0.000000557 -0.000000638 -0.000000602 41 1 -0.000000376 0.000000008 -0.000000210 42 1 -0.000000212 0.000001012 0.000000359 43 1 0.000000174 0.000001407 0.000000752 44 1 0.000000689 0.000000510 0.000000562 45 1 0.000000580 0.000000064 0.000000396 46 1 -0.000000881 0.000000548 -0.000000223 47 1 -0.000000865 0.000001090 0.000000041 48 1 -0.000000759 0.000001022 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000629 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 0.000000046 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= -2.05D-11 DEPred=-1.03D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-3.89464262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12909 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.618946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965492 7.979821 6.699717 2 9 0 -1.992312 10.817539 2.789941 3 9 0 2.392337 9.343763 -0.040610 4 8 0 1.083743 8.428031 4.481596 5 7 0 1.110669 11.215309 5.090258 6 7 0 2.126699 10.941890 5.936913 7 7 0 2.679269 12.653640 4.564466 8 7 0 -0.489480 7.380054 6.492416 9 7 0 3.766418 4.199164 11.971751 10 6 0 3.039797 11.829213 5.581816 11 6 0 1.457586 12.233523 4.281794 12 6 0 -0.109583 10.439129 5.114534 13 6 0 -0.053055 9.196328 4.183066 14 6 0 -1.352611 8.344851 4.380027 15 6 0 -1.370213 7.119794 3.456185 16 6 0 -1.475513 7.895920 5.810561 17 6 0 -2.183667 7.277728 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981140 4.681212 11.261764 20 6 0 0.123521 6.433290 8.681887 21 6 0 -0.110640 6.362415 10.063650 22 6 0 0.819984 5.786451 10.912741 23 6 0 2.016237 5.273095 10.389648 24 6 0 2.265767 5.345089 9.011974 25 6 0 1.325306 5.920465 8.171765 26 6 0 0.072419 9.645730 2.731197 27 6 0 1.188947 9.284089 1.975301 28 6 0 1.303910 9.708466 0.660229 29 6 0 0.340402 10.492301 0.044443 30 6 0 -0.778136 10.860160 0.785752 31 6 0 -0.890999 10.436036 2.100111 32 1 0 3.997996 11.886385 6.081031 33 1 0 0.798182 12.634451 3.524747 34 1 0 0.897264 7.979433 5.330464 35 1 0 -2.210773 8.980012 4.144357 36 1 0 -2.733858 7.070155 8.961175 37 1 0 -1.020701 6.775751 10.485752 38 1 0 0.630788 5.739120 11.979701 39 1 0 3.190628 4.947989 8.607386 40 1 0 1.513731 5.969275 7.105189 41 1 0 1.961284 8.671038 2.422531 42 1 0 0.463683 10.805045 -0.986289 43 1 0 -1.564406 11.471542 0.356838 44 1 0 -0.941934 11.087649 4.836919 45 1 0 -0.251066 10.115323 6.147009 46 1 0 -0.490816 6.496985 3.635828 47 1 0 -2.265861 6.520274 3.637767 48 1 0 -1.371835 7.427830 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928090 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638670 4.246594 4.795970 0.000000 5 N 5.447369 3.883062 5.609916 2.853089 0.000000 6 N 5.940213 5.185089 6.193170 3.086291 1.350519 7 N 7.633296 5.323897 5.678410 4.517559 2.192204 8 N 2.556038 5.270970 7.405501 2.759834 4.385853 9 N 9.349134 12.699272 13.139703 9.010133 10.180091 10 C 7.220181 5.842959 6.181289 4.074883 2.083277 11 C 6.595752 4.016520 5.282769 3.829028 1.345632 12 C 4.088669 3.015228 5.833948 2.422634 1.446396 13 C 4.036794 2.886146 4.882737 1.404176 2.500707 14 C 2.848789 3.008617 5.879157 2.439889 3.848598 15 C 3.715516 3.808438 5.597356 2.963925 5.059468 16 C 1.737146 4.234039 7.161893 2.932419 4.269136 17 C 1.714592 6.346909 9.525773 4.976481 5.928269 18 C 2.543190 6.359241 8.774849 4.071425 5.348608 19 C 8.188743 11.582811 12.240495 7.975553 9.180445 20 C 3.982807 7.642867 9.471026 4.747996 6.061516 21 C 4.699173 8.734739 10.828176 6.070639 7.055268 22 C 6.073736 9.959957 11.623366 6.957524 7.966072 23 C 6.764582 10.225697 11.202770 6.762266 8.013333 24 C 6.297175 9.316257 9.897205 5.605893 7.153572 25 C 4.981848 7.996996 8.961061 4.468063 6.130018 26 C 5.268141 2.374805 3.627136 2.359971 3.017733 27 C 6.424996 3.624294 2.348533 2.650550 3.665882 28 C 7.595487 4.078087 1.344938 4.036190 4.683276 29 C 7.844371 3.617332 2.353043 4.949958 5.155220 30 C 6.932234 2.343675 3.610296 4.800116 4.714073 31 C 5.611852 1.354363 4.068912 3.688246 3.681701 32 H 8.008382 6.917912 6.820378 4.797007 3.125481 33 H 6.775785 3.409980 5.107027 4.323317 2.135986 34 H 4.098260 4.781082 5.739779 0.978055 3.251790 35 H 2.846023 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257885 10.605625 6.040243 6.851765 37 H 4.423353 8.746747 11.359921 6.573325 7.305051 38 H 6.769948 10.822323 12.672189 7.978533 8.813816 39 H 7.122430 9.754853 9.733854 5.794118 7.481693 40 H 4.926473 7.376948 7.951198 3.621272 5.634118 41 H 6.560885 4.513688 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124650 43 H 7.374773 2.555546 4.510125 5.769686 5.443064 44 H 4.150108 2.316543 6.160258 3.362021 2.072114 45 H 3.497708 3.846421 6.772704 2.720712 2.044753 46 H 4.208353 4.651580 5.471098 2.631254 5.190636 47 H 3.463423 4.388636 6.572774 3.946066 5.962721 48 H 4.611396 3.467152 4.882060 3.366138 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454172 6.447377 0.000000 9 N 9.196320 11.292827 7.632420 0.000000 10 C 1.321811 1.358183 5.751522 9.978822 0.000000 11 C 2.203509 1.322465 5.677506 11.358569 2.087323 12 C 2.435166 3.603378 3.376510 10.048979 3.474087 13 C 3.297620 4.423129 2.970255 10.011176 4.295849 14 C 4.612386 5.903875 2.477502 10.051142 5.733962 15 C 5.743764 6.946225 3.172085 10.364841 6.793020 16 C 4.719092 6.438235 1.305107 8.894049 5.992591 17 C 6.040682 8.045461 2.306748 7.760498 7.356299 18 C 5.254936 7.380243 1.378678 6.862403 6.562665 19 C 8.263183 10.416551 6.486573 1.163234 9.130124 20 C 5.645802 7.885288 2.462908 5.393072 6.872488 21 C 6.557990 8.809321 3.732670 4.832399 7.739378 22 C 7.283194 9.534979 4.877862 3.510335 8.358307 23 C 7.209319 9.425752 5.089824 2.592202 8.194242 24 C 6.387450 8.565409 4.252134 3.510752 7.376243 25 C 5.554412 7.757671 2.871247 4.833405 6.675373 26 C 4.022029 4.382245 4.426713 11.344539 4.658214 27 C 4.395686 4.503189 5.181389 11.507773 4.786465 28 C 5.481032 5.080229 6.530862 12.820565 5.633195 29 C 6.173669 5.529222 7.207713 13.914087 6.303695 30 C 5.914323 5.426684 6.690327 13.789432 6.206280 31 C 4.907488 4.872128 5.365872 12.571372 5.432713 32 H 2.101094 2.151207 6.372888 9.687496 1.081956 33 H 3.232378 2.149389 6.170399 12.301072 3.147187 34 H 3.264268 5.060683 1.905898 8.162670 4.412985 35 H 5.086835 6.130624 3.322062 10.947667 6.144325 36 H 6.910970 8.933549 3.350827 7.717497 8.209981 37 H 6.924938 9.126937 4.073587 5.635912 8.128573 38 H 8.113066 10.343721 5.835920 3.493380 9.155626 39 H 6.647572 8.716866 4.891956 3.494457 7.518515 40 H 5.144657 7.245308 2.525597 5.647240 6.244070 41 H 4.187483 4.578702 4.923093 10.697839 4.595470 42 H 7.121452 6.255958 8.280707 14.914977 7.129186 43 H 6.711336 6.091820 7.452587 14.704128 6.973307 44 H 3.263088 3.954702 4.085541 10.978417 4.118127 45 H 2.526088 4.187405 2.767281 9.223272 3.753218 46 H 5.648324 6.986860 2.989967 9.638031 6.684665 47 H 6.643143 7.932923 3.470414 10.546622 7.753333 48 H 6.086294 6.954979 4.179103 11.326740 6.993499 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393573 1.554151 0.000000 14 C 4.798815 2.543741 1.566094 0.000000 15 C 5.901551 3.918838 2.564226 1.534456 0.000000 16 C 5.454815 2.969534 2.522536 1.504352 2.481239 17 C 7.214743 4.789585 4.817585 3.915574 4.672457 18 C 6.681892 4.387856 4.269905 3.670712 4.346585 19 C 10.396086 8.971879 8.927517 8.919751 9.263262 20 C 7.401571 5.369087 5.282513 4.933460 5.478183 21 C 8.388034 6.411969 6.528066 6.146228 6.768954 22 C 9.270423 7.492043 7.594602 7.344517 7.885112 23 C 9.277151 7.683348 7.628590 7.543233 7.934182 24 C 8.395135 6.839705 6.597524 6.598952 6.872897 25 C 7.416473 5.641266 5.342366 5.236999 5.562455 26 C 3.319595 2.518513 1.525002 2.538038 2.997857 27 C 3.753830 3.588186 2.534659 3.622759 3.664217 28 C 4.417608 4.729975 3.809727 4.770057 4.655054 29 C 4.715410 5.090298 4.354601 5.125926 5.093131 30 C 4.371142 4.400294 3.851730 4.424434 4.633801 31 C 3.675126 3.114060 2.564708 3.127963 3.614698 32 H 3.132323 4.461040 5.220124 6.638138 7.643813 33 H 1.081054 2.858479 3.602593 4.874226 5.926050 34 H 4.417121 2.666547 1.923658 2.469574 3.064857 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131739 5.747473 5.876873 4.951728 5.671587 37 H 8.626603 6.565093 6.820512 6.312853 7.046654 38 H 10.105377 8.352769 8.556135 8.275189 8.863441 39 H 8.648306 7.296850 6.938621 7.074621 7.214768 40 H 6.871355 5.155332 4.626823 4.613652 4.791248 41 H 4.049923 3.829036 2.726348 3.862652 3.817548 42 H 5.548071 6.138614 5.438495 6.176473 6.056387 43 H 5.011819 5.081148 4.701149 5.099716 5.346155 44 H 2.716410 1.091080 2.189686 2.810755 4.222998 45 H 3.299287 1.091271 2.177346 2.733167 4.179260 46 H 6.092734 4.227577 2.788827 2.170513 1.092475 47 H 6.849821 4.710394 3.514986 2.171188 1.092970 48 H 5.883209 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740265 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722635 3.028468 2.502826 3.717664 1.403255 22 C 5.979247 4.406238 3.774358 2.452339 2.424906 23 C 6.327682 5.206756 4.270213 1.428968 2.800870 24 C 5.545535 4.944611 3.764684 2.452355 2.425357 25 C 4.162005 3.764145 2.486930 3.718283 1.402677 26 C 3.865284 6.247858 5.755889 10.289688 6.762625 27 C 4.871917 7.235854 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992587 8.553127 12.906220 9.546101 30 C 5.875523 8.224667 7.967875 12.730215 9.097204 31 C 4.534455 6.863057 6.616152 11.491185 7.769878 32 H 6.779105 7.959118 7.076890 8.932441 7.177204 33 H 5.731345 7.622680 7.225764 11.308437 8.093557 34 H 2.422300 4.171968 3.156872 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607645 2.940785 37 H 4.828979 2.741366 2.729879 4.583014 2.163435 38 H 6.866336 5.069032 4.648033 2.675586 3.408045 39 H 6.187519 5.883565 4.634031 2.675963 3.408639 40 H 3.784653 4.035361 2.687912 4.592332 2.152666 41 H 4.887855 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059208 9.629357 13.923136 10.616100 43 H 6.521969 8.787874 8.672029 13.626737 9.876210 44 H 3.379323 5.139136 5.008468 9.884916 6.130419 45 H 2.556994 3.927557 3.540468 8.132493 4.485899 46 H 2.766967 4.795898 4.187356 8.573587 5.083717 47 H 2.690369 4.482041 4.395356 9.436021 5.582102 48 H 3.436368 5.706808 5.403095 10.241335 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790751 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036078 9.076924 9.030517 7.921771 6.711714 27 C 8.697499 9.604553 9.358083 8.135725 7.051859 28 C 10.080741 10.987738 10.716414 9.471846 8.412644 29 C 10.846377 11.853055 11.707766 10.517482 9.376837 30 C 10.332215 11.439074 11.456816 10.361085 9.131169 31 C 8.978937 10.109824 10.189426 9.146407 7.884628 32 H 7.953389 8.405616 8.138007 7.374252 6.863428 33 H 9.106133 10.073631 10.139038 9.241118 8.182313 34 H 5.102321 5.998080 5.845658 4.729280 3.534906 35 H 6.804440 8.074363 8.403125 7.546242 6.171280 36 H 2.932170 4.252800 5.275734 5.289111 4.292059 37 H 1.085001 2.132875 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246776 9.039196 8.661639 7.387516 6.404983 42 H 11.923421 12.918984 12.744601 11.533598 10.414964 43 H 11.065208 12.224265 12.324732 11.274530 10.011891 44 H 7.094900 8.253646 8.566949 7.790855 6.554491 45 H 5.426243 6.526751 6.825527 6.107177 4.917460 46 H 6.440461 7.428089 7.307346 6.150492 4.919898 47 H 6.779519 7.936383 8.091954 7.127329 5.814928 48 H 7.831841 8.934885 8.934863 7.822087 6.539876 26 27 28 29 30 26 C 0.000000 27 C 1.395993 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626018 5.614243 6.433236 7.194571 7.204482 33 H 3.176303 3.711927 4.125846 4.112284 3.624221 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302151 8.312179 9.600519 10.033457 9.220983 37 H 8.340553 9.143417 10.514064 11.166300 10.527642 38 H 10.055258 10.628563 12.014127 12.850192 12.390102 39 H 8.143807 8.172701 9.454055 10.591844 10.577467 40 H 5.892836 6.116308 7.454065 8.466911 8.313164 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997791 4.938694 4.996663 4.060854 45 H 3.463082 4.490850 5.717363 6.142740 5.438352 46 H 3.324182 3.653341 4.731685 5.436131 5.219462 47 H 4.007232 4.726327 5.636806 5.956642 5.402031 48 H 2.666371 3.192233 3.926185 4.231808 3.842449 31 32 33 34 35 31 C 0.000000 32 H 6.469429 0.000000 33 H 3.117042 4.163293 0.000000 34 H 4.434857 5.044023 4.993959 0.000000 35 H 2.835621 7.123660 4.774165 3.473888 0.000000 36 H 7.861264 8.764084 8.543503 5.214777 5.207965 37 H 9.150600 8.408773 9.278378 5.630669 6.818235 38 H 11.044598 9.160855 10.911455 7.021565 8.942621 39 H 9.440496 7.428032 9.520437 5.018704 8.083995 40 H 7.126393 6.498666 7.599746 2.751439 5.630541 41 H 3.369672 5.279325 4.275082 3.172779 4.523959 42 H 3.390752 7.975442 4.879350 6.933501 6.066876 43 H 2.136528 7.992421 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672526 3.645167 2.555725 45 H 4.109715 4.603862 3.784599 2.558796 3.023243 46 H 4.246727 7.427926 6.272347 2.645034 3.063049 47 H 4.425813 8.602360 6.839905 3.872948 2.511967 48 H 3.061891 7.887104 5.750255 3.740992 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312124 0.000000 38 H 4.712113 2.456400 0.000000 39 H 6.303039 4.960268 4.307108 0.000000 40 H 4.764309 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803401 10.084932 7.322896 5.424676 42 H 11.096202 12.249340 13.921509 11.566328 9.484687 43 H 9.735216 11.177699 13.144219 11.542904 9.235264 44 H 6.029986 7.106897 9.060880 8.306017 6.113353 45 H 4.832890 5.528993 7.345006 6.678327 4.606771 46 H 5.806813 6.876041 8.452962 6.377210 4.041429 47 H 5.372156 6.964954 8.865023 7.546023 5.158675 48 H 6.702964 8.111829 9.923885 8.087059 5.702571 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997114 4.539380 0.000000 45 H 4.566420 7.202120 6.090178 1.771737 0.000000 46 H 3.494480 6.390182 6.053973 4.766583 4.410882 47 H 4.896054 6.869613 5.980936 4.904250 4.824943 48 H 3.557452 5.127822 4.538187 4.413580 4.739242 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524259943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000021 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3163. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2798 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3163. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3642 726. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000013 0.000000787 0.000000433 2 9 0.000000357 0.000001135 0.000000680 3 9 -0.000000496 0.000000259 -0.000000162 4 8 -0.000000160 -0.000000070 -0.000000099 5 7 0.000000868 -0.000000278 0.000000447 6 7 0.000000586 -0.000000480 0.000000034 7 7 0.000001327 -0.000000485 0.000000298 8 7 -0.000000107 0.000000057 -0.000000023 9 7 -0.000000380 -0.000002116 -0.000001173 10 6 0.000001021 -0.000000916 0.000000209 11 6 0.000000719 -0.000000305 0.000000501 12 6 0.000000667 0.000000316 0.000000340 13 6 -0.000000004 0.000000326 0.000000210 14 6 -0.000000192 0.000000643 0.000000163 15 6 -0.000000750 0.000000879 0.000000011 16 6 -0.000000239 0.000000474 0.000000233 17 6 -0.000000004 0.000000351 0.000000117 18 6 -0.000000103 0.000000003 -0.000000162 19 6 -0.000000389 -0.000001709 -0.000001029 20 6 -0.000000178 -0.000000449 -0.000000395 21 6 -0.000000017 -0.000000633 -0.000000287 22 6 -0.000000113 -0.000001035 -0.000000484 23 6 -0.000000232 -0.000001349 -0.000000763 24 6 -0.000000449 -0.000001151 -0.000000783 25 6 -0.000000446 -0.000000697 -0.000000573 26 6 -0.000000029 0.000000508 0.000000189 27 6 -0.000000266 0.000000292 0.000000039 28 6 -0.000000350 0.000000532 0.000000013 29 6 -0.000000140 0.000000864 0.000000326 30 6 0.000000033 0.000001092 0.000000606 31 6 0.000000070 0.000000936 0.000000441 32 1 0.000001143 -0.000001207 0.000000050 33 1 0.000000975 0.000000218 0.000000575 34 1 -0.000000182 -0.000000143 -0.000000187 35 1 -0.000000034 0.000000997 0.000000436 36 1 0.000000010 0.000000364 0.000000177 37 1 0.000000171 -0.000000449 -0.000000087 38 1 0.000000056 -0.000001172 -0.000000496 39 1 -0.000000631 -0.000001357 -0.000000985 40 1 -0.000000517 -0.000000621 -0.000000551 41 1 -0.000000391 -0.000000001 -0.000000187 42 1 -0.000000212 0.000001017 0.000000351 43 1 0.000000184 0.000001410 0.000000741 44 1 0.000000692 0.000000467 0.000000650 45 1 0.000000578 0.000000069 0.000000286 46 1 -0.000000848 0.000000546 -0.000000205 47 1 -0.000000852 0.000001078 0.000000029 48 1 -0.000000758 0.000001004 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000044 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= 7.73D-12 DEPred=-1.62D-11 R=-4.78D-01 Trust test=-4.78D-01 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.13368219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 -0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 -0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A22 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A23 1.87238 0.00000 0.00000 -0.00000 -0.00000 1.87238 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91552 -0.00000 0.00000 0.00000 0.00000 1.91552 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94751 -0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A29 1.88426 0.00000 0.00000 -0.00000 -0.00000 1.88426 A30 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A31 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A32 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89042 A33 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A34 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A35 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A36 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A37 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A38 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.14408 0.00000 0.00000 -0.00000 -0.00000 2.14408 A41 2.15681 -0.00000 0.00000 0.00000 0.00000 2.15681 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10533 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24940 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A47 2.20480 0.00000 0.00000 0.00000 0.00000 2.20481 A48 2.11520 -0.00000 0.00000 0.00000 0.00000 2.11520 A49 2.09355 0.00000 0.00000 0.00000 0.00000 2.09356 A50 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A51 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A52 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A53 2.07539 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A54 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A55 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A59 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00077 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.797324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090259 6 7 0 2.126698 10.941881 5.936929 7 7 0 2.679305 12.653603 4.564463 8 7 0 -0.489482 7.380063 6.492419 9 7 0 3.766431 4.199191 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457619 12.233498 4.281784 12 6 0 -0.109579 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370229 7.119803 3.456187 16 6 0 -1.475518 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261765 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110665 6.362368 10.063644 22 6 0 0.819963 5.786410 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265796 5.345153 9.011982 25 6 0 1.325331 5.920523 8.171773 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188937 9.284082 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492296 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886352 6.081052 33 1 0 0.798228 12.634423 3.524724 34 1 0 0.897258 7.979435 5.330463 35 1 0 -2.210778 8.980024 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020747 6.775658 10.485742 38 1 0 0.630748 5.739040 11.979690 39 1 0 3.190678 4.948096 8.607399 40 1 0 1.513775 5.969369 7.105202 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609921 2.853082 0.000000 6 N 5.940215 5.185097 6.193193 3.086295 1.350519 7 N 7.633311 5.323911 5.678402 4.517540 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180067 10 C 7.220187 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829008 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471023 4.747995 6.061508 21 C 4.699171 8.734756 10.828188 6.070654 7.055295 22 C 6.073735 9.959970 11.623376 6.957536 7.966090 23 C 6.764584 10.225696 11.202766 6.762264 8.013314 24 C 6.297178 9.316242 9.897187 5.605873 7.153519 25 C 4.981851 7.996981 8.961042 4.468040 6.129965 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106989 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746778 11.359945 6.573354 7.305110 38 H 6.769945 10.822344 12.672207 7.978553 8.813854 39 H 7.122434 9.754827 9.733822 5.794084 7.481612 40 H 4.926479 7.376920 7.951163 3.621225 5.634029 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160256 3.362021 2.072115 45 H 3.497721 3.846417 6.772706 2.720714 2.044752 46 H 4.208345 4.651577 5.471091 2.631255 5.190633 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203509 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048971 3.474087 13 C 3.297624 4.423122 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743767 6.946217 3.172090 10.364850 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040679 8.045469 2.306748 7.760500 7.356298 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130079 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558010 8.809345 3.732674 4.832399 7.739397 22 C 7.283205 9.534991 4.877865 3.510336 8.358315 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387382 8.565329 4.252131 3.510752 7.376160 25 C 5.554345 7.757596 2.871243 4.833405 6.675294 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395705 4.503181 5.181387 11.507768 4.786476 28 C 5.481053 5.080226 6.530860 12.820560 5.633211 29 C 6.173689 5.529227 7.207712 13.914083 6.303713 30 C 5.914339 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687437 1.081956 33 H 3.232378 2.149389 6.170390 12.301044 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924992 9.127002 4.073595 5.635910 8.128631 38 H 8.113098 10.343759 5.835925 3.493380 9.155659 39 H 6.647474 8.716746 4.891951 3.494457 7.518393 40 H 5.144551 7.245192 2.525589 5.647239 6.243950 41 H 4.187501 4.578686 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711351 6.091835 7.452588 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978412 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986845 2.989974 9.638043 6.684660 47 H 6.643143 7.932917 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326750 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672450 18 C 6.681891 4.387862 4.269907 3.670713 4.346585 19 C 10.396056 8.971872 8.927514 8.919752 9.263270 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388062 6.411998 6.528083 6.146234 6.768951 22 C 9.270440 7.492065 7.594615 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395071 6.839675 6.597506 6.598949 6.872912 25 C 7.416412 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715406 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417101 2.666545 1.923657 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131757 5.747488 5.876878 4.951727 5.671580 37 H 8.626668 6.565148 6.820543 6.312864 7.046646 38 H 10.105417 8.352804 8.556155 8.275195 8.863437 39 H 8.648209 7.296801 6.938591 7.074615 7.214788 40 H 6.871256 5.155273 4.626784 4.613645 4.791272 41 H 4.049901 3.829036 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716417 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545533 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126699 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076872 8.932386 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626735 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706803 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921753 6.711696 27 C 8.697513 9.604564 9.358080 8.135706 7.051840 28 C 10.080754 10.987749 10.716411 9.471828 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109837 10.189424 9.146391 7.884612 32 H 7.953403 8.405618 8.137959 7.374157 6.863340 33 H 9.106165 10.073652 10.139019 9.241062 8.182259 34 H 5.102334 5.998091 5.845656 4.729262 3.534884 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292069 37 H 1.085000 2.132874 3.389719 3.875523 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387496 6.404961 42 H 11.923435 12.918995 12.744598 11.533581 10.414947 43 H 11.065223 12.224278 12.324731 11.274515 10.011876 44 H 7.094933 8.253671 8.566948 7.790830 6.554466 45 H 5.426276 6.526776 6.825526 6.107149 4.917429 46 H 6.440459 7.428090 7.307356 6.150512 4.919917 47 H 6.779507 7.936376 8.091962 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194596 7.204503 33 H 3.176284 3.711894 4.125814 4.112262 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340582 9.143444 10.514090 11.166328 10.527671 38 H 10.055278 10.628583 12.014146 12.850211 12.390122 39 H 8.143778 8.172669 9.454023 10.591815 10.577439 40 H 5.892800 6.116270 7.454030 8.466880 8.313134 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469445 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150630 8.408827 9.278447 5.630695 6.818246 38 H 11.044619 9.160884 10.911499 7.021582 8.942627 39 H 9.440468 7.427894 9.520348 5.018675 8.083987 40 H 7.126362 6.498537 7.599657 2.751392 5.630533 41 H 3.369672 5.279338 4.275046 3.172778 4.523959 42 H 3.390752 7.975469 4.879328 6.933501 6.066878 43 H 2.136528 7.992443 4.119445 6.556798 4.579392 44 H 2.813769 5.156423 2.672537 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272328 2.645040 3.063049 47 H 4.425813 8.602357 6.839899 3.872951 2.511968 48 H 3.061888 7.887109 5.750241 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312102 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303051 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803426 10.084950 7.322862 5.424635 42 H 11.096204 12.249367 13.921529 11.566298 9.484656 43 H 9.735222 11.177729 13.144239 11.542877 9.235237 44 H 6.030008 7.106955 9.060919 8.305973 6.113304 45 H 4.832906 5.529053 7.345045 6.678281 4.606712 46 H 5.806806 6.876032 8.452959 6.377236 4.041462 47 H 5.372143 6.964930 8.865009 7.546057 5.158716 48 H 6.702957 8.111824 9.923883 8.087077 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771736 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528233409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000022 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2849 2422. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2212 1157. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000039 0.000000818 0.000000300 2 9 0.000000294 0.000001144 0.000000713 3 9 -0.000000539 0.000000289 -0.000000151 4 8 -0.000000200 -0.000000055 -0.000000132 5 7 0.000000767 -0.000000013 0.000000236 6 7 0.000000930 -0.000000722 0.000000170 7 7 0.000000927 -0.000000519 0.000000269 8 7 -0.000000323 0.000000086 -0.000000041 9 7 -0.000000403 -0.000002098 -0.000001189 10 6 0.000000996 -0.000000913 0.000000257 11 6 0.000001074 -0.000000110 0.000000426 12 6 0.000000448 0.000000097 0.000000415 13 6 0.000000081 0.000000358 0.000000118 14 6 -0.000000220 0.000000720 0.000000228 15 6 -0.000000657 0.000000804 0.000000001 16 6 -0.000000023 0.000000498 0.000000097 17 6 0.000000030 0.000000313 0.000000189 18 6 -0.000000108 -0.000000024 -0.000000069 19 6 -0.000000330 -0.000001776 -0.000000984 20 6 -0.000000201 -0.000000468 -0.000000245 21 6 0.000000019 -0.000000609 -0.000000318 22 6 -0.000000022 -0.000001040 -0.000000533 23 6 -0.000000369 -0.000001268 -0.000000781 24 6 -0.000000481 -0.000001174 -0.000000807 25 6 -0.000000390 -0.000000783 -0.000000530 26 6 -0.000000048 0.000000532 0.000000242 27 6 -0.000000272 0.000000333 -0.000000008 28 6 -0.000000272 0.000000444 0.000000106 29 6 -0.000000185 0.000000903 0.000000306 30 6 0.000000058 0.000001112 0.000000484 31 6 0.000000158 0.000000893 0.000000537 32 1 0.000001108 -0.000001194 0.000000033 33 1 0.000000999 0.000000139 0.000000648 34 1 -0.000000178 -0.000000154 -0.000000157 35 1 -0.000000062 0.000000974 0.000000426 36 1 0.000000074 0.000000346 0.000000216 37 1 0.000000167 -0.000000382 -0.000000100 38 1 0.000000083 -0.000001149 -0.000000504 39 1 -0.000000650 -0.000001388 -0.000000973 40 1 -0.000000560 -0.000000624 -0.000000604 41 1 -0.000000374 0.000000010 -0.000000222 42 1 -0.000000210 0.000001012 0.000000354 43 1 0.000000173 0.000001408 0.000000750 44 1 0.000000689 0.000000498 0.000000554 45 1 0.000000572 0.000000065 0.000000378 46 1 -0.000000893 0.000000552 -0.000000226 47 1 -0.000000875 0.000001087 0.000000045 48 1 -0.000000761 0.000001024 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000032 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -1.36D-12 DEPred=-1.80D-11 R= 7.59D-02 Trust test= 7.59D-02 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.00560657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.451979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965493 7.979819 6.699718 2 9 0 -1.992311 10.817542 2.789942 3 9 0 2.392332 9.343757 -0.040612 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110673 11.215307 5.090258 6 7 0 2.126700 10.941888 5.936917 7 7 0 2.679279 12.653631 4.564464 8 7 0 -0.489480 7.380057 6.492417 9 7 0 3.766420 4.199170 11.971753 10 6 0 3.039802 11.829206 5.581818 11 6 0 1.457595 12.233517 4.281790 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352612 8.344854 4.380028 15 6 0 -1.370217 7.119797 3.456186 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183669 7.277725 8.054576 18 6 0 -0.864118 7.030265 7.772278 19 6 0 2.981142 4.681217 11.261765 20 6 0 0.123520 6.433290 8.681887 21 6 0 -0.110649 6.362399 10.063649 22 6 0 0.819976 5.786436 10.912739 23 6 0 2.016238 5.273098 10.389649 24 6 0 2.265776 5.345109 9.011977 25 6 0 1.325314 5.920484 8.171768 26 6 0 0.072418 9.645730 2.731196 27 6 0 1.188944 9.284087 1.975300 28 6 0 1.303907 9.708463 0.660227 29 6 0 0.340399 10.492299 0.044442 30 6 0 -0.778137 10.860161 0.785751 31 6 0 -0.891000 10.436037 2.100111 32 1 0 3.998000 11.886377 6.081035 33 1 0 0.798194 12.634444 3.524740 34 1 0 0.897263 7.979434 5.330464 35 1 0 -2.210774 8.980015 4.144359 36 1 0 -2.733861 7.070151 8.961173 37 1 0 -1.020716 6.775720 10.485749 38 1 0 0.630774 5.739092 11.979698 39 1 0 3.190644 4.948023 8.607391 40 1 0 1.513746 5.969306 7.105194 41 1 0 1.961280 8.671034 2.422529 42 1 0 0.463679 10.805042 -0.986291 43 1 0 -1.564407 11.471543 0.356838 44 1 0 -0.941930 11.087652 4.836918 45 1 0 -0.251066 10.115326 6.147009 46 1 0 -0.490821 6.496987 3.635828 47 1 0 -2.265866 6.520277 3.637770 48 1 0 -1.371840 7.427833 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928093 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447374 3.883063 5.609918 2.853087 0.000000 6 N 5.940215 5.185091 6.193177 3.086292 1.350519 7 N 7.633301 5.323900 5.678409 4.517554 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385851 9 N 9.349135 12.699271 13.139704 9.010132 10.180086 10 C 7.220184 5.842962 6.181294 4.074881 2.083277 11 C 6.595758 4.016522 5.282766 3.829022 1.345632 12 C 4.088674 3.015227 5.833948 2.422634 1.446395 13 C 4.036796 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715513 3.808438 5.597355 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346912 9.525773 4.976481 5.928273 18 C 2.543190 6.359242 8.774849 4.071425 5.348609 19 C 8.188744 11.582811 12.240495 7.975553 9.180441 20 C 3.982807 7.642868 9.471026 4.747996 6.061515 21 C 4.699172 8.734745 10.828181 6.070644 7.055279 22 C 6.073735 9.959961 11.623371 6.957529 7.966081 23 C 6.764583 10.225697 11.202770 6.762266 8.013329 24 C 6.297176 9.316252 9.897201 5.605887 7.153557 25 C 4.981849 7.996991 8.961056 4.468056 6.130003 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595487 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155222 30 C 6.932236 2.343675 3.610296 4.800116 4.714075 31 C 5.611854 1.354363 4.068912 3.688246 3.681702 32 H 8.008384 6.917914 6.820385 4.797006 3.125481 33 H 6.775792 3.409983 5.107018 4.323311 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251787 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448537 7.257888 10.605625 6.040244 6.851770 37 H 4.423352 8.746757 11.359929 6.573335 7.305072 38 H 6.769947 10.822331 12.672196 7.978541 8.813831 39 H 7.122431 9.754845 9.733845 5.794108 7.481668 40 H 4.926475 7.376939 7.951187 3.621257 5.634090 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877828 4.504662 2.597954 5.994367 6.124652 43 H 7.374775 2.555546 4.510125 5.769686 5.443066 44 H 4.150115 2.316543 6.160258 3.362021 2.072114 45 H 3.497713 3.846420 6.772705 2.720713 2.044753 46 H 4.208350 4.651579 5.471096 2.631255 5.190635 47 H 3.463418 4.388636 6.572773 3.946066 5.962721 48 H 4.611393 3.467152 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454169 6.447373 0.000000 9 N 9.196313 11.292817 7.632421 0.000000 10 C 1.321811 1.358183 5.751517 9.978812 0.000000 11 C 2.203509 1.322465 5.677503 11.358562 2.087323 12 C 2.435166 3.603377 3.376510 10.048978 3.474087 13 C 3.297621 4.423127 2.970255 10.011175 4.295849 14 C 4.612386 5.903874 2.477502 10.051143 5.733961 15 C 5.743765 6.946223 3.172086 10.364843 6.793019 16 C 4.719091 6.438234 1.305107 8.894049 5.992589 17 C 6.040683 8.045465 2.306748 7.760499 7.356300 18 C 5.254935 7.380243 1.378678 6.862403 6.562663 19 C 8.263176 10.416542 6.486573 1.163234 9.130114 20 C 5.645799 7.885285 2.462908 5.393072 6.872484 21 C 6.558000 8.809332 3.732671 4.832399 7.739388 22 C 7.283201 9.534987 4.877863 3.510335 8.358314 23 C 7.209314 9.425745 5.089824 2.592202 8.194234 24 C 6.387431 8.565387 4.252133 3.510752 7.376220 25 C 5.554393 7.757650 2.871246 4.833405 6.675351 26 C 4.022032 4.382244 4.426713 11.344539 4.658216 27 C 4.395691 4.503187 5.181388 11.507773 4.786469 28 C 5.481038 5.080229 6.530861 12.820565 5.633200 29 C 6.173675 5.529224 7.207713 13.914087 6.303700 30 C 5.914327 5.426687 6.690327 13.789432 6.206284 31 C 4.907492 4.872130 5.365872 12.571371 5.432716 32 H 2.101094 2.151207 6.372883 9.687484 1.081956 33 H 3.232378 2.149389 6.170397 12.301067 3.147187 34 H 3.264266 5.060677 1.905897 8.162670 4.412981 35 H 5.086834 6.130624 3.322062 10.947667 6.144324 36 H 6.910971 8.933554 3.350827 7.717498 8.209984 37 H 6.924959 9.126961 4.073590 5.635911 8.128596 38 H 8.113081 10.343738 5.835922 3.493380 9.155641 39 H 6.647543 8.716831 4.891954 3.494457 7.518479 40 H 5.144624 7.245273 2.525595 5.647240 6.244033 41 H 4.187488 4.578698 4.923092 10.697839 4.595472 42 H 7.121458 6.255960 8.280707 14.914977 7.129192 43 H 6.711340 6.091824 7.452587 14.704128 6.973312 44 H 3.263087 3.954703 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767281 9.223271 3.753217 46 H 5.648324 6.986856 2.989969 9.638034 6.684664 47 H 6.643143 7.932922 3.470415 10.546624 7.753332 48 H 6.086296 6.954977 4.179104 11.326743 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393571 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969535 2.522536 1.504352 2.481239 17 C 7.214747 4.789590 4.817586 3.915574 4.672454 18 C 6.681893 4.387858 4.269906 3.670713 4.346585 19 C 10.396080 8.971878 8.927517 8.919751 9.263264 20 C 7.401570 5.369088 5.282514 4.933461 5.478184 21 C 8.388045 6.411979 6.528072 6.146230 6.768953 22 C 9.270431 7.492051 7.594607 7.344519 7.885111 23 C 9.277147 7.683348 7.628590 7.543234 7.934184 24 C 8.395117 6.839696 6.597519 6.598951 6.872902 25 C 7.416456 5.641257 5.342360 5.236998 5.562459 26 C 3.319593 2.518513 1.525002 2.538038 2.997857 27 C 3.753826 3.588187 2.534659 3.622759 3.664216 28 C 4.417605 4.729976 3.809727 4.770057 4.655053 29 C 4.715410 5.090299 4.354601 5.125925 5.093130 30 C 4.371143 4.400294 3.851730 4.424434 4.633800 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602590 4.874225 5.926047 34 H 4.417116 2.666546 1.923658 2.469574 3.064858 35 H 4.905210 2.735922 2.168879 1.093349 2.154189 36 H 8.131745 5.747478 5.876875 4.951728 5.671584 37 H 8.626626 6.565112 6.820522 6.312857 7.046651 38 H 10.105393 8.352782 8.556142 8.275191 8.863439 39 H 8.648278 7.296835 6.938612 7.074619 7.214774 40 H 6.871325 5.155313 4.626810 4.613650 4.791255 41 H 4.049918 3.829037 2.726348 3.862652 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011821 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810756 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092731 4.227577 2.788827 2.170513 1.092475 47 H 6.849820 4.710394 3.514986 2.171188 1.092970 48 H 5.883207 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028467 2.502826 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162005 3.764147 2.486930 3.718283 1.402677 26 C 3.865284 6.247859 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518404 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553127 12.906220 9.546101 30 C 5.875523 8.224668 7.967876 12.730215 9.097204 31 C 4.534456 6.863058 6.616153 11.491185 7.769878 32 H 6.779103 7.959118 7.076887 8.932429 7.177199 33 H 5.731346 7.622687 7.225765 11.308432 8.093557 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828981 2.741363 2.729879 4.583014 2.163435 38 H 6.866337 5.069030 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035364 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268558 9.751453 6.896697 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672030 13.626737 9.876211 44 H 3.379325 5.139142 5.008471 9.884916 6.130421 45 H 2.556995 3.927562 3.540471 8.132492 4.485901 46 H 2.766967 4.795896 4.187356 8.573591 5.083718 47 H 2.690369 4.482038 4.395355 9.436023 5.582102 48 H 3.436368 5.706806 5.403094 10.241337 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036083 9.076929 9.030518 7.921766 6.711709 27 C 8.697504 9.604557 9.358083 8.135720 7.051854 28 C 10.080746 10.987742 10.716414 9.471841 8.412639 29 C 10.846383 11.853059 11.707766 10.517477 9.376832 30 C 10.332220 11.439079 11.456817 10.361081 9.131164 31 C 8.978942 10.109829 10.189426 9.146402 7.884623 32 H 7.953398 8.405622 8.137997 7.374226 6.863403 33 H 9.106145 10.073640 10.139034 9.241102 8.182297 34 H 5.102326 5.998084 5.845658 4.729275 3.534900 35 H 6.804442 8.074365 8.403125 7.546241 6.171278 36 H 2.932168 4.252798 5.275735 5.289113 4.292062 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142661 1.084191 41 H 8.246781 9.039200 8.661639 7.387511 6.404977 42 H 11.923426 12.918989 12.744601 11.533594 10.414959 43 H 11.065213 12.224270 12.324732 11.274526 10.011887 44 H 7.094911 8.253654 8.566949 7.790847 6.554483 45 H 5.426255 6.526760 6.825528 6.107168 4.917451 46 H 6.440460 7.428089 7.307349 6.150498 4.919904 47 H 6.779514 7.936380 8.091956 7.127335 5.814935 48 H 7.831840 8.934885 8.934865 7.822091 6.539880 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626021 5.614247 6.433242 7.194578 7.204487 33 H 3.176298 3.711919 4.125838 4.112278 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044175 5.002278 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033457 9.220984 37 H 8.340563 9.143426 10.514073 11.166310 10.527651 38 H 10.055265 10.628571 12.014134 12.850199 12.390109 39 H 8.143799 8.172692 9.454046 10.591836 10.577459 40 H 5.892824 6.116296 7.454054 8.466901 8.313155 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996663 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731683 5.436129 5.219461 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231807 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469433 0.000000 33 H 3.117040 4.163293 0.000000 34 H 4.434857 5.044020 4.993953 0.000000 35 H 2.835622 7.123660 4.774166 3.473888 0.000000 36 H 7.861265 8.764085 8.543511 5.214778 5.207965 37 H 9.150610 8.408795 9.278401 5.630678 6.818239 38 H 11.044606 9.160870 10.911472 7.021571 8.942623 39 H 9.440488 7.427992 9.520411 5.018695 8.083992 40 H 7.126383 6.498627 7.599719 2.751424 5.630538 41 H 3.369672 5.279329 4.275073 3.172779 4.523959 42 H 3.390752 7.975450 4.879345 6.933501 6.066877 43 H 2.136528 7.992427 4.119444 6.556798 4.579390 44 H 2.813771 5.156423 2.672529 3.645167 2.555726 45 H 4.109714 4.603861 3.784600 2.558796 3.023242 46 H 4.246726 7.427925 6.272342 2.645036 3.063049 47 H 4.425813 8.602360 6.839903 3.872949 2.511967 48 H 3.061890 7.887105 5.750251 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312117 0.000000 38 H 4.712109 2.456400 0.000000 39 H 6.303042 4.960268 4.307108 0.000000 40 H 4.764313 4.301390 4.959176 2.472166 0.000000 41 H 8.207377 8.803410 10.084939 7.322886 5.424663 42 H 11.096203 12.249349 13.921517 11.566319 9.484678 43 H 9.735218 11.177709 13.144226 11.542896 9.235256 44 H 6.029993 7.106916 9.060894 8.306003 6.113337 45 H 4.832896 5.529014 7.345020 6.678313 4.606752 46 H 5.806810 6.876038 8.452960 6.377218 4.041439 47 H 5.372151 6.964946 8.865018 7.546033 5.158688 48 H 6.702961 8.111827 9.923884 8.087064 5.702577 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494478 6.390179 6.053972 4.766584 4.410882 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1524838718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= 0.000013 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1363 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2410 569. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 0.000000036 0.000000778 0.000000426 2 9 0.000000334 0.000001142 0.000000692 3 9 -0.000000511 0.000000268 -0.000000155 4 8 -0.000000137 -0.000000076 -0.000000118 5 7 0.000000736 -0.000000350 0.000000434 6 7 0.000000683 -0.000000499 0.000000074 7 7 0.000001337 -0.000000575 0.000000418 8 7 -0.000000143 0.000000096 -0.000000123 9 7 -0.000000404 -0.000002096 -0.000001195 10 6 0.000001034 -0.000000791 0.000000103 11 6 0.000000871 -0.000000207 0.000000500 12 6 0.000000599 0.000000268 0.000000354 13 6 -0.000000021 0.000000316 0.000000194 14 6 -0.000000203 0.000000677 0.000000195 15 6 -0.000000731 0.000000868 0.000000019 16 6 -0.000000172 0.000000458 0.000000196 17 6 -0.000000075 0.000000350 0.000000149 18 6 -0.000000146 0.000000008 -0.000000120 19 6 -0.000000373 -0.000001729 -0.000001013 20 6 -0.000000162 -0.000000470 -0.000000337 21 6 -0.000000041 -0.000000624 -0.000000262 22 6 -0.000000080 -0.000001049 -0.000000507 23 6 -0.000000231 -0.000001350 -0.000000746 24 6 -0.000000450 -0.000001159 -0.000000760 25 6 -0.000000412 -0.000000713 -0.000000597 26 6 -0.000000044 0.000000519 0.000000211 27 6 -0.000000250 0.000000296 0.000000013 28 6 -0.000000337 0.000000519 0.000000025 29 6 -0.000000149 0.000000872 0.000000332 30 6 0.000000052 0.000001092 0.000000571 31 6 0.000000081 0.000000933 0.000000448 32 1 0.000001088 -0.000001216 0.000000025 33 1 0.000000938 0.000000213 0.000000549 34 1 -0.000000182 -0.000000151 -0.000000168 35 1 -0.000000037 0.000000990 0.000000433 36 1 0.000000038 0.000000366 0.000000171 37 1 0.000000178 -0.000000432 -0.000000095 38 1 0.000000057 -0.000001161 -0.000000491 39 1 -0.000000634 -0.000001365 -0.000000990 40 1 -0.000000532 -0.000000619 -0.000000570 41 1 -0.000000379 -0.000000003 -0.000000191 42 1 -0.000000212 0.000001014 0.000000356 43 1 0.000000183 0.000001408 0.000000746 44 1 0.000000686 0.000000483 0.000000622 45 1 0.000000582 0.000000064 0.000000311 46 1 -0.000000854 0.000000545 -0.000000209 47 1 -0.000000854 0.000001083 0.000000032 48 1 -0.000000758 0.000001011 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000031 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -1.73D-11 DEPred=-8.45D-12 R= 2.04D+00 Trust test= 2.04D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.83319023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46629 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 -0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 -0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 -0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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2.09536 A59 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A60 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A61 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A62 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A63 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A64 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A65 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A66 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A67 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A68 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A70 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A71 2.10120 0.00000 0.00000 0.00000 0.00000 2.10120 A72 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10175 -0.00000 0.00000 0.00000 0.00000 2.10175 A77 2.11960 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14151 D30 0.93068 -0.00000 0.00000 -0.00001 -0.00001 0.93067 D31 3.04507 -0.00000 0.00000 -0.00001 -0.00001 3.04506 D32 -1.12394 -0.00000 0.00000 -0.00001 -0.00001 -1.12395 D33 3.05885 -0.00000 0.00000 -0.00001 -0.00001 3.05885 D34 -1.10994 -0.00000 0.00000 -0.00000 -0.00000 -1.10994 D35 1.00424 -0.00000 0.00000 -0.00000 -0.00000 1.00423 D36 -1.13757 -0.00000 0.00000 -0.00001 -0.00001 -1.13757 D37 0.97682 -0.00000 0.00000 -0.00000 -0.00000 0.97682 D38 3.09100 0.00000 0.00000 -0.00000 -0.00000 3.09099 D39 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05849 D40 1.07122 -0.00000 0.00000 -0.00000 -0.00000 1.07122 D41 3.13530 0.00000 0.00000 -0.00000 -0.00000 3.13530 D42 3.11550 0.00000 0.00000 -0.00000 -0.00000 3.11550 D43 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D44 1.02611 0.00000 0.00000 -0.00000 -0.00000 1.02611 D45 1.00801 -0.00000 0.00000 -0.00000 -0.00000 1.00800 D46 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D47 -1.08139 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13952 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D87 -3.11703 0.00000 0.00000 -0.00000 -0.00000 -3.11703 D88 0.01519 -0.00000 0.00000 -0.00000 -0.00000 0.01519 D89 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D94 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D96 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13283 -0.00000 0.00000 0.00000 0.00000 -3.13283 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 D101 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D102 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D105 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D106 3.12962 0.00000 0.00000 -0.00000 -0.00000 3.12962 D107 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D108 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D111 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D112 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D115 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D116 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D121 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D122 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D123 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.835172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965499 7.979812 6.699717 2 9 0 -1.992312 10.817548 2.789943 3 9 0 2.392323 9.343748 -0.040617 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110680 11.215301 5.090260 6 7 0 2.126698 10.941880 5.936929 7 7 0 2.679305 12.653603 4.564463 8 7 0 -0.489482 7.380063 6.492418 9 7 0 3.766430 4.199191 11.971754 10 6 0 3.039812 11.829186 5.581828 11 6 0 1.457618 12.233499 4.281784 12 6 0 -0.109580 10.439133 5.114533 13 6 0 -0.053059 9.196330 4.183065 14 6 0 -1.352617 8.344859 4.380030 15 6 0 -1.370228 7.119803 3.456186 16 6 0 -1.475517 7.895925 5.810564 17 6 0 -2.183673 7.277718 8.054574 18 6 0 -0.864121 7.030264 7.772278 19 6 0 2.981150 4.681234 11.261766 20 6 0 0.123519 6.433293 8.681887 21 6 0 -0.110664 6.362369 10.063644 22 6 0 0.819964 5.786411 10.912735 23 6 0 2.016243 5.273110 10.389649 24 6 0 2.265796 5.345152 9.011982 25 6 0 1.325331 5.920521 8.171772 26 6 0 0.072414 9.645730 2.731195 27 6 0 1.188937 9.284083 1.975297 28 6 0 1.303900 9.708458 0.660224 29 6 0 0.340394 10.492297 0.044440 30 6 0 -0.778140 10.860163 0.785751 31 6 0 -0.891003 10.436040 2.100111 32 1 0 3.998007 11.886353 6.081052 33 1 0 0.798227 12.634424 3.524725 34 1 0 0.897259 7.979435 5.330463 35 1 0 -2.210778 8.980023 4.144364 36 1 0 -2.733866 7.070140 8.961170 37 1 0 -1.020746 6.775661 10.485742 38 1 0 0.630749 5.739043 11.979690 39 1 0 3.190677 4.948094 8.607399 40 1 0 1.513774 5.969367 7.105201 41 1 0 1.961272 8.671028 2.422526 42 1 0 0.463674 10.805039 -0.986293 43 1 0 -1.564408 11.471548 0.356838 44 1 0 -0.941924 11.087660 4.836915 45 1 0 -0.251068 10.115329 6.147007 46 1 0 -0.490833 6.496991 3.635825 47 1 0 -2.265878 6.520285 3.637772 48 1 0 -1.371854 7.427840 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928100 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638673 4.246594 4.795969 0.000000 5 N 5.447382 3.883069 5.609921 2.853082 0.000000 6 N 5.940216 5.185097 6.193193 3.086294 1.350519 7 N 7.633311 5.323911 5.678403 4.517541 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180067 10 C 7.220188 5.842971 6.181305 4.074875 2.083277 11 C 6.595772 4.016532 5.282753 3.829008 1.345632 12 C 4.088685 3.015228 5.833948 2.422634 1.446395 13 C 4.036800 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879156 2.439889 3.848597 15 C 3.715507 3.808436 5.597353 2.963927 5.059467 16 C 1.737145 4.234042 7.161892 2.932420 4.269135 17 C 1.714591 6.346917 9.525772 4.976483 5.928278 18 C 2.543190 6.359245 8.774848 4.071425 5.348607 19 C 8.188744 11.582809 12.240490 7.975549 9.180423 20 C 3.982807 7.642869 9.471024 4.747995 6.061508 21 C 4.699171 8.734755 10.828188 6.070654 7.055294 22 C 6.073735 9.959969 11.623376 6.957536 7.966089 23 C 6.764583 10.225696 11.202767 6.762264 8.013314 24 C 6.297177 9.316242 9.897187 5.605873 7.153520 25 C 4.981851 7.996982 8.961043 4.468041 6.129966 26 C 5.268146 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665885 28 C 7.595489 4.078087 1.344938 4.036190 4.683281 29 C 7.844375 3.617332 2.353043 4.949958 5.155227 30 C 6.932240 2.343675 3.610296 4.800115 4.714081 31 C 5.611859 1.354363 4.068912 3.688246 3.681708 32 H 8.008384 6.917923 6.820402 4.797002 3.125481 33 H 6.775812 3.409993 5.106990 4.323293 2.135986 34 H 4.098262 4.781082 5.739779 0.978055 3.251780 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448536 7.257893 10.605624 6.040246 6.851777 37 H 4.423350 8.746778 11.359945 6.573353 7.305109 38 H 6.769946 10.822344 12.672207 7.978553 8.813852 39 H 7.122434 9.754828 9.733823 5.794085 7.481613 40 H 4.926479 7.376921 7.951164 3.621226 5.634030 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374780 2.555546 4.510125 5.769686 5.443072 44 H 4.150133 2.316543 6.160255 3.362021 2.072115 45 H 3.497722 3.846417 6.772706 2.720715 2.044752 46 H 4.208344 4.651577 5.471091 2.631255 5.190633 47 H 3.463408 4.388636 6.572771 3.946067 5.962721 48 H 4.611387 3.467148 4.882058 3.366142 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454157 6.447360 0.000000 9 N 9.196286 11.292780 7.632421 0.000000 10 C 1.321811 1.358183 5.751503 9.978774 0.000000 11 C 2.203509 1.322465 5.677495 11.358536 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474087 13 C 3.297624 4.423123 2.970253 10.011172 4.295849 14 C 4.612385 5.903871 2.477503 10.051143 5.733959 15 C 5.743766 6.946218 3.172090 10.364851 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040680 8.045469 2.306748 7.760500 7.356299 18 C 5.254926 7.380236 1.378678 6.862403 6.562653 19 C 8.263151 10.416508 6.486573 1.163234 9.130079 20 C 5.645784 7.885270 2.462908 5.393073 6.872466 21 C 6.558009 8.809344 3.732674 4.832399 7.739396 22 C 7.283204 9.534990 4.877865 3.510335 8.358314 23 C 7.209291 9.425716 5.089825 2.592202 8.194203 24 C 6.387383 8.565330 4.252131 3.510752 7.376161 25 C 5.554346 7.757597 2.871243 4.833405 6.675295 26 C 4.022042 4.382243 4.426712 11.344535 4.658223 27 C 4.395704 4.503182 5.181387 11.507768 4.786476 28 C 5.481053 5.080226 6.530860 12.820560 5.633211 29 C 6.173689 5.529227 7.207712 13.914083 6.303713 30 C 5.914338 5.426695 6.690327 13.789428 6.206297 31 C 4.907501 4.872137 5.365872 12.571368 5.432726 32 H 2.101094 2.151207 6.372867 9.687437 1.081956 33 H 3.232378 2.149389 6.170390 12.301044 3.147187 34 H 3.264262 5.060661 1.905896 8.162667 4.412969 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910969 8.933561 3.350827 7.717501 8.209983 37 H 6.924990 9.127000 4.073595 5.635910 8.128629 38 H 8.113097 10.343758 5.835925 3.493380 9.155657 39 H 6.647476 8.716749 4.891951 3.494457 7.518395 40 H 5.144553 7.245194 2.525590 5.647239 6.243952 41 H 4.187501 4.578687 4.923090 10.697834 4.595476 42 H 7.121473 6.255965 8.280706 14.914972 7.129206 43 H 6.711350 6.091835 7.452587 14.704124 6.973325 44 H 3.263085 3.954707 4.085544 10.978412 4.118128 45 H 2.526082 4.187406 2.767279 9.223267 3.753215 46 H 5.648326 6.986846 2.989974 9.638044 6.684660 47 H 6.643143 7.932918 3.470419 10.546633 7.753330 48 H 6.086302 6.954974 4.179107 11.326751 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393565 1.554151 0.000000 14 C 4.798812 2.543742 1.566094 0.000000 15 C 5.901543 3.918839 2.564225 1.534456 0.000000 16 C 5.454814 2.969538 2.522537 1.504352 2.481238 17 C 7.214756 4.789598 4.817589 3.915574 4.672451 18 C 6.681891 4.387862 4.269907 3.670713 4.346586 19 C 10.396056 8.971872 8.927514 8.919752 9.263271 20 C 7.401561 5.369088 5.282514 4.933461 5.478186 21 C 8.388061 6.411997 6.528082 6.146233 6.768952 22 C 9.270439 7.492064 7.594614 7.344522 7.885112 23 C 9.277127 7.683344 7.628588 7.543235 7.934190 24 C 8.395072 6.839676 6.597507 6.598949 6.872912 25 C 7.416413 5.641235 5.342346 5.236996 5.562470 26 C 3.319588 2.518513 1.525002 2.538038 2.997855 27 C 3.753815 3.588187 2.534659 3.622758 3.664214 28 C 4.417596 4.729976 3.809727 4.770056 4.655051 29 C 4.715407 5.090299 4.354601 5.125926 5.093128 30 C 4.371146 4.400294 3.851730 4.424434 4.633798 31 C 3.675130 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220125 6.638135 7.643812 33 H 1.081054 2.858480 3.602581 4.874223 5.926039 34 H 4.417102 2.666545 1.923658 2.469575 3.064862 35 H 4.905213 2.735921 2.168879 1.093349 2.154189 36 H 8.131756 5.747488 5.876878 4.951727 5.671580 37 H 8.626666 6.565146 6.820542 6.312863 7.046646 38 H 10.105416 8.352803 8.556155 8.275195 8.863438 39 H 8.648211 7.296802 6.938592 7.074615 7.214788 40 H 6.871258 5.155274 4.626785 4.613645 4.791272 41 H 4.049902 3.829037 2.726348 3.862651 3.817545 42 H 5.548068 6.138614 5.438495 6.176473 6.056384 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716416 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092720 4.227578 2.788826 2.170513 1.092475 47 H 6.849816 4.710394 3.514986 2.171189 1.092970 48 H 5.883202 4.241179 2.831665 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229839 0.000000 21 C 4.722638 3.028464 2.502827 3.717664 1.403255 22 C 5.979250 4.406236 3.774359 2.452339 2.424907 23 C 6.327683 5.206758 4.270214 1.428968 2.800871 24 C 5.545534 4.944615 3.764684 2.452355 2.425358 25 C 4.162004 3.764150 2.486931 3.718283 1.402677 26 C 3.865284 6.247861 5.755890 10.289684 6.762625 27 C 4.871916 7.235855 6.549788 10.518400 7.364812 28 C 6.126698 8.529248 7.902806 11.852376 8.744545 29 C 6.579275 8.992590 8.553128 12.906216 9.546100 30 C 5.875524 8.224671 7.967877 12.730212 9.097204 31 C 4.534457 6.863062 6.616155 11.491182 7.769879 32 H 6.779096 7.959112 7.076873 8.932386 7.177176 33 H 5.731348 7.622701 7.225768 11.308412 8.093552 34 H 2.422300 4.171969 3.156872 7.099372 3.771110 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491659 1.080610 2.216078 6.607649 2.940787 37 H 4.828985 2.741357 2.729880 4.583013 2.163435 38 H 6.866339 5.069027 4.648033 2.675586 3.408045 39 H 6.187516 5.883571 4.634031 2.675963 3.408639 40 H 3.784650 4.035370 2.687914 4.592331 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059210 9.629358 13.923132 10.616100 43 H 6.521971 8.787880 8.672032 13.626734 9.876211 44 H 3.379332 5.139156 5.008479 9.884913 6.130425 45 H 2.556996 3.927571 3.540475 8.132489 4.485903 46 H 2.766967 4.795892 4.187358 8.573599 5.083722 47 H 2.690368 4.482031 4.395354 9.436031 5.582104 48 H 3.436368 5.706803 5.403095 10.241344 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401940 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036093 9.076936 9.030515 7.921754 6.711696 27 C 8.697512 9.604563 9.358080 8.135707 7.051840 28 C 10.080754 10.987748 10.716411 9.471828 8.412626 29 C 10.846391 11.853066 11.707764 10.517465 9.376820 30 C 10.332230 11.439086 11.456815 10.361069 9.131153 31 C 8.978952 10.109836 10.189424 9.146391 7.884612 32 H 7.953402 8.405617 8.137959 7.374158 6.863341 33 H 9.106164 10.073651 10.139019 9.241062 8.182260 34 H 5.102334 5.998090 5.845656 4.729262 3.534885 35 H 6.804445 8.074367 8.403125 7.546238 6.171275 36 H 2.932163 4.252796 5.275738 5.289120 4.292068 37 H 1.085000 2.132874 3.389719 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246788 9.039206 8.661635 7.387497 6.404962 42 H 11.923434 12.918995 12.744598 11.533582 10.414947 43 H 11.065223 12.224277 12.324731 11.274515 10.011877 44 H 7.094932 8.253670 8.566948 7.790831 6.554467 45 H 5.426275 6.526776 6.825525 6.107149 4.917430 46 H 6.440459 7.428091 7.307357 6.150512 4.919917 47 H 6.779507 7.936377 8.091963 7.127351 5.814951 48 H 7.831840 8.934887 8.934871 7.822100 6.539889 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626030 5.614259 6.433258 7.194595 7.204502 33 H 3.176285 3.711895 4.125814 4.112262 3.624212 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002280 5.060120 4.107025 36 H 7.302154 8.312180 9.600519 10.033459 9.220987 37 H 8.340581 9.143443 10.514089 11.166327 10.527670 38 H 10.055278 10.628582 12.014146 12.850211 12.390122 39 H 8.143778 8.172670 9.454024 10.591815 10.577440 40 H 5.892801 6.116271 7.454031 8.466880 8.313135 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717364 6.142740 5.438350 46 H 3.324178 3.653335 4.731678 5.436124 5.219457 47 H 4.007230 4.726324 5.636803 5.956640 5.402030 48 H 2.666369 3.192232 3.926182 4.231805 3.842446 31 32 33 34 35 31 C 0.000000 32 H 6.469444 0.000000 33 H 3.117036 4.163293 0.000000 34 H 4.434857 5.044009 4.993938 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861269 8.764080 8.543529 5.214779 5.207965 37 H 9.150629 8.408825 9.278445 5.630694 6.818245 38 H 11.044618 9.160883 10.911497 7.021582 8.942627 39 H 9.440469 7.427896 9.520350 5.018676 8.083987 40 H 7.126363 6.498540 7.599659 2.751393 5.630533 41 H 3.369672 5.279338 4.275047 3.172778 4.523959 42 H 3.390752 7.975469 4.879329 6.933501 6.066878 43 H 2.136528 7.992443 4.119446 6.556798 4.579392 44 H 2.813769 5.156423 2.672536 3.645167 2.555728 45 H 4.109713 4.603858 3.784604 2.558797 3.023237 46 H 4.246723 7.427922 6.272328 2.645040 3.063049 47 H 4.425812 8.602357 6.839899 3.872952 2.511968 48 H 3.061888 7.887109 5.750242 3.740998 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312103 0.000000 38 H 4.712104 2.456399 0.000000 39 H 6.303050 4.960268 4.307108 0.000000 40 H 4.764323 4.301390 4.959176 2.472165 0.000000 41 H 8.207376 8.803425 10.084950 7.322863 5.424636 42 H 11.096204 12.249366 13.921528 11.566299 9.484657 43 H 9.735222 11.177728 13.144239 11.542878 9.235237 44 H 6.030008 7.106954 9.060918 8.305974 6.113305 45 H 4.832906 5.529051 7.345044 6.678282 4.606713 46 H 5.806806 6.876033 8.452959 6.377236 4.041461 47 H 5.372143 6.964931 8.865009 7.546056 5.158716 48 H 6.702957 8.111825 9.923884 8.087077 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566422 7.202120 6.090176 1.771737 0.000000 46 H 3.494474 6.390175 6.053968 4.766585 4.410883 47 H 4.896051 6.869610 5.980935 4.904254 4.824942 48 H 3.557452 5.127819 4.538183 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293040 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528072267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2423 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2463 2216. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 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 -0.000000047 0.000000819 0.000000320 2 9 0.000000305 0.000001140 0.000000711 3 9 -0.000000533 0.000000284 -0.000000153 4 8 -0.000000193 -0.000000059 -0.000000124 5 7 0.000000819 -0.000000023 0.000000254 6 7 0.000000886 -0.000000719 0.000000182 7 7 0.000000941 -0.000000538 0.000000276 8 7 -0.000000282 0.000000075 -0.000000022 9 7 -0.000000394 -0.000002105 -0.000001181 10 6 0.000001000 -0.000000906 0.000000239 11 6 0.000001006 -0.000000106 0.000000403 12 6 0.000000471 0.000000133 0.000000402 13 6 0.000000069 0.000000335 0.000000136 14 6 -0.000000209 0.000000707 0.000000217 15 6 -0.000000676 0.000000814 -0.000000001 16 6 -0.000000050 0.000000500 0.000000129 17 6 0.000000036 0.000000322 0.000000160 18 6 -0.000000104 -0.000000026 -0.000000076 19 6 -0.000000339 -0.000001765 -0.000000990 20 6 -0.000000199 -0.000000461 -0.000000272 21 6 0.000000012 -0.000000610 -0.000000313 22 6 -0.000000038 -0.000001036 -0.000000530 23 6 -0.000000350 -0.000001281 -0.000000781 24 6 -0.000000481 -0.000001167 -0.000000806 25 6 -0.000000395 -0.000000773 -0.000000539 26 6 -0.000000051 0.000000534 0.000000234 27 6 -0.000000265 0.000000326 -0.000000004 28 6 -0.000000284 0.000000460 0.000000093 29 6 -0.000000181 0.000000899 0.000000311 30 6 0.000000059 0.000001108 0.000000500 31 6 0.000000144 0.000000900 0.000000521 32 1 0.000001124 -0.000001200 0.000000047 33 1 0.000001003 0.000000144 0.000000650 34 1 -0.000000187 -0.000000146 -0.000000168 35 1 -0.000000058 0.000000981 0.000000425 36 1 0.000000064 0.000000348 0.000000212 37 1 0.000000169 -0.000000391 -0.000000099 38 1 0.000000078 -0.000001150 -0.000000501 39 1 -0.000000649 -0.000001387 -0.000000978 40 1 -0.000000556 -0.000000627 -0.000000593 41 1 -0.000000379 0.000000010 -0.000000218 42 1 -0.000000210 0.000001013 0.000000353 43 1 0.000000174 0.000001408 0.000000750 44 1 0.000000689 0.000000492 0.000000568 45 1 0.000000575 0.000000067 0.000000366 46 1 -0.000000884 0.000000551 -0.000000222 47 1 -0.000000870 0.000001087 0.000000042 48 1 -0.000000760 0.000001020 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000027 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= 6.00D-11 DEPred=-7.84D-12 R=-7.66D+00 Trust test=-7.66D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.27108792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 -0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 -0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46629 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 -0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 0.00000 0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 -0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14613 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 -0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 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-0.00217 D11 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 -0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00001 0.00001 2.58366 D16 0.54527 0.00000 0.00000 0.00001 0.00001 0.54528 D17 1.55609 0.00000 0.00000 0.00001 0.00001 1.55611 D18 -0.59004 0.00000 0.00000 0.00001 0.00001 -0.59003 D19 -2.62842 0.00000 0.00000 0.00001 0.00001 -2.62841 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D29 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0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.282155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965494 7.979818 6.699717 2 9 0 -1.992311 10.817543 2.789942 3 9 0 2.392331 9.343755 -0.040613 4 8 0 1.083742 8.428031 4.481595 5 7 0 1.110674 11.215307 5.090258 6 7 0 2.126700 10.941887 5.936918 7 7 0 2.679283 12.653626 4.564463 8 7 0 -0.489480 7.380058 6.492418 9 7 0 3.766421 4.199173 11.971753 10 6 0 3.039804 11.829203 5.581819 11 6 0 1.457599 12.233514 4.281789 12 6 0 -0.109581 10.439131 5.114534 13 6 0 -0.053056 9.196329 4.183066 14 6 0 -1.352613 8.344855 4.380028 15 6 0 -1.370219 7.119798 3.456187 16 6 0 -1.475514 7.895922 5.810563 17 6 0 -2.183670 7.277724 8.054575 18 6 0 -0.864119 7.030265 7.772278 19 6 0 2.981143 4.681219 11.261765 20 6 0 0.123520 6.433291 8.681887 21 6 0 -0.110652 6.362393 10.063648 22 6 0 0.819974 5.786431 10.912738 23 6 0 2.016239 5.273100 10.389649 24 6 0 2.265780 5.345117 9.011978 25 6 0 1.325317 5.920491 8.171769 26 6 0 0.072417 9.645730 2.731196 27 6 0 1.188942 9.284086 1.975299 28 6 0 1.303905 9.708462 0.660227 29 6 0 0.340398 10.492298 0.044442 30 6 0 -0.778138 10.860161 0.785751 31 6 0 -0.891001 10.436037 2.100111 32 1 0 3.998002 11.886373 6.081037 33 1 0 0.798200 12.634441 3.524737 34 1 0 0.897262 7.979434 5.330464 35 1 0 -2.210774 8.980017 4.144360 36 1 0 -2.733862 7.070149 8.961173 37 1 0 -1.020722 6.775709 10.485748 38 1 0 0.630769 5.739082 11.979696 39 1 0 3.190650 4.948036 8.607393 40 1 0 1.513751 5.969317 7.105195 41 1 0 1.961279 8.671033 2.422529 42 1 0 0.463678 10.805041 -0.986291 43 1 0 -1.564407 11.471544 0.356838 44 1 0 -0.941929 11.087654 4.836917 45 1 0 -0.251066 10.115326 6.147008 46 1 0 -0.490823 6.496988 3.635828 47 1 0 -2.265868 6.520279 3.637770 48 1 0 -1.371842 7.427834 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928094 0.000000 3 F 8.717722 5.423023 0.000000 4 O 4.638671 4.246594 4.795970 0.000000 5 N 5.447375 3.883064 5.609918 2.853086 0.000000 6 N 5.940215 5.185092 6.193179 3.086292 1.350519 7 N 7.633303 5.323901 5.678408 4.517552 2.192204 8 N 2.556038 5.270970 7.405500 2.759834 4.385850 9 N 9.349135 12.699271 13.139703 9.010132 10.180084 10 C 7.220185 5.842963 6.181296 4.074880 2.083277 11 C 6.595761 4.016524 5.282764 3.829020 1.345632 12 C 4.088676 3.015227 5.833948 2.422634 1.446395 13 C 4.036797 2.886146 4.882737 1.404176 2.500707 14 C 2.848788 3.008617 5.879156 2.439889 3.848598 15 C 3.715512 3.808437 5.597354 2.963926 5.059467 16 C 1.737146 4.234040 7.161893 2.932420 4.269136 17 C 1.714592 6.346913 9.525773 4.976482 5.928274 18 C 2.543190 6.359243 8.774849 4.071426 5.348609 19 C 8.188744 11.582811 12.240494 7.975552 9.180438 20 C 3.982807 7.642868 9.471026 4.747997 6.061514 21 C 4.699172 8.734747 10.828182 6.070647 7.055283 22 C 6.073735 9.959963 11.623372 6.957531 7.966083 23 C 6.764583 10.225697 11.202770 6.762266 8.013327 24 C 6.297176 9.316250 9.897199 5.605885 7.153551 25 C 4.981850 7.996990 8.961054 4.468053 6.129997 26 C 5.268143 2.374805 3.627136 2.359971 3.017734 27 C 6.424997 3.624294 2.348533 2.650550 3.665884 28 C 7.595488 4.078087 1.344938 4.036190 4.683278 29 C 7.844372 3.617332 2.353043 4.949958 5.155223 30 C 6.932236 2.343675 3.610296 4.800116 4.714076 31 C 5.611855 1.354363 4.068912 3.688246 3.681703 32 H 8.008384 6.917915 6.820388 4.797005 3.125481 33 H 6.775796 3.409984 5.107014 4.323308 2.135986 34 H 4.098261 4.781082 5.739779 0.978055 3.251786 35 H 2.846024 2.293180 6.231764 3.357417 4.113789 36 H 2.448536 7.257889 10.605625 6.040245 6.851772 37 H 4.423352 8.746761 11.359932 6.573339 7.305080 38 H 6.769947 10.822333 12.672198 7.978543 8.813836 39 H 7.122432 9.754842 9.733842 5.794104 7.481659 40 H 4.926476 7.376936 7.951183 3.621251 5.634079 41 H 6.560885 4.513687 2.589484 2.251416 3.783336 42 H 8.877829 4.504662 2.597954 5.994367 6.124653 43 H 7.374776 2.555546 4.510125 5.769686 5.443067 44 H 4.150119 2.316543 6.160257 3.362021 2.072114 45 H 3.497715 3.846419 6.772705 2.720713 2.044753 46 H 4.208349 4.651579 5.471095 2.631255 5.190635 47 H 3.463416 4.388636 6.572772 3.946067 5.962721 48 H 4.611392 3.467151 4.882059 3.366139 5.263401 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454167 6.447371 0.000000 9 N 9.196310 11.292812 7.632421 0.000000 10 C 1.321811 1.358183 5.751515 9.978807 0.000000 11 C 2.203509 1.322465 5.677502 11.358559 2.087324 12 C 2.435166 3.603377 3.376510 10.048977 3.474087 13 C 3.297621 4.423126 2.970254 10.011175 4.295849 14 C 4.612385 5.903873 2.477502 10.051143 5.733961 15 C 5.743765 6.946222 3.172087 10.364844 6.793019 16 C 4.719090 6.438234 1.305107 8.894049 5.992588 17 C 6.040683 8.045466 2.306748 7.760499 7.356301 18 C 5.254934 7.380242 1.378678 6.862403 6.562662 19 C 8.263173 10.416537 6.486573 1.163234 9.130109 20 C 5.645797 7.885283 2.462908 5.393072 6.872482 21 C 6.558003 8.809335 3.732672 4.832399 7.739391 22 C 7.283203 9.534989 4.877864 3.510335 8.358316 23 C 7.209311 9.425741 5.089825 2.592202 8.194230 24 C 6.387423 8.565377 4.252132 3.510752 7.376210 25 C 5.554385 7.757641 2.871245 4.833405 6.675341 26 C 4.022034 4.382244 4.426713 11.344538 4.658217 27 C 4.395693 4.503187 5.181388 11.507772 4.786470 28 C 5.481040 5.080229 6.530861 12.820565 5.633201 29 C 6.173677 5.529224 7.207713 13.914087 6.303702 30 C 5.914328 5.426688 6.690327 13.789431 6.206286 31 C 4.907493 4.872131 5.365872 12.571371 5.432718 32 H 2.101094 2.151207 6.372880 9.687477 1.081956 33 H 3.232378 2.149389 6.170396 12.301064 3.147187 34 H 3.264265 5.060675 1.905897 8.162670 4.412979 35 H 5.086834 6.130625 3.322062 10.947667 6.144324 36 H 6.910972 8.933556 3.350827 7.717498 8.209984 37 H 6.924966 9.126969 4.073591 5.635911 8.128603 38 H 8.113085 10.343743 5.835922 3.493380 9.155646 39 H 6.647531 8.716817 4.891954 3.494457 7.518464 40 H 5.144611 7.245259 2.525594 5.647240 6.244019 41 H 4.187490 4.578697 4.923092 10.697839 4.595472 42 H 7.121460 6.255961 8.280707 14.914977 7.129194 43 H 6.711341 6.091825 7.452587 14.704127 6.973314 44 H 3.263087 3.954704 4.085542 10.978416 4.118127 45 H 2.526086 4.187405 2.767280 9.223271 3.753217 46 H 5.648324 6.986855 2.989970 9.638036 6.684663 47 H 6.643143 7.932921 3.470416 10.546626 7.753332 48 H 6.086297 6.954977 4.179105 11.326744 6.993500 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393570 1.554151 0.000000 14 C 4.798814 2.543742 1.566094 0.000000 15 C 5.901548 3.918839 2.564226 1.534456 0.000000 16 C 5.454815 2.969536 2.522537 1.504352 2.481238 17 C 7.214749 4.789591 4.817587 3.915574 4.672453 18 C 6.681893 4.387859 4.269907 3.670713 4.346585 19 C 10.396077 8.971877 8.927517 8.919751 9.263265 20 C 7.401569 5.369088 5.282514 4.933461 5.478184 21 C 8.388049 6.411983 6.528074 6.146231 6.768953 22 C 9.270434 7.492054 7.594609 7.344519 7.885111 23 C 9.277144 7.683348 7.628590 7.543234 7.934185 24 C 8.395110 6.839693 6.597517 6.598951 6.872904 25 C 7.416448 5.641253 5.342357 5.236998 5.562461 26 C 3.319592 2.518513 1.525002 2.538038 2.997856 27 C 3.753824 3.588187 2.534659 3.622759 3.664216 28 C 4.417604 4.729976 3.809727 4.770057 4.655052 29 C 4.715409 5.090299 4.354601 5.125925 5.093130 30 C 4.371144 4.400294 3.851730 4.424434 4.633799 31 C 3.675127 3.114060 2.564708 3.127963 3.614697 32 H 3.132323 4.461039 5.220124 6.638137 7.643813 33 H 1.081053 2.858479 3.602589 4.874225 5.926046 34 H 4.417113 2.666546 1.923658 2.469574 3.064859 35 H 4.905211 2.735921 2.168879 1.093349 2.154189 36 H 8.131747 5.747480 5.876875 4.951728 5.671583 37 H 8.626634 6.565119 6.820526 6.312858 7.046650 38 H 10.105398 8.352786 8.556145 8.275192 8.863439 39 H 8.648266 7.296829 6.938609 7.074618 7.214777 40 H 6.871313 5.155306 4.626806 4.613649 4.791258 41 H 4.049915 3.829037 2.726348 3.862651 3.817546 42 H 5.548070 6.138614 5.438495 6.176473 6.056386 43 H 5.011822 5.081148 4.701149 5.099716 5.346154 44 H 2.716412 1.091080 2.189686 2.810757 4.222999 45 H 3.299287 1.091271 2.177346 2.733166 4.179260 46 H 6.092729 4.227578 2.788826 2.170513 1.092475 47 H 6.849819 4.710394 3.514986 2.171188 1.092970 48 H 5.883206 4.241179 2.831665 2.175078 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610839 5.699173 0.000000 20 C 3.597319 2.535688 1.469421 4.229838 0.000000 21 C 4.722636 3.028466 2.502827 3.717664 1.403255 22 C 5.979248 4.406237 3.774358 2.452339 2.424906 23 C 6.327682 5.206757 4.270213 1.428968 2.800871 24 C 5.545534 4.944612 3.764684 2.452355 2.425358 25 C 4.162004 3.764148 2.486930 3.718283 1.402677 26 C 3.865284 6.247860 5.755890 10.289687 6.762626 27 C 4.871917 7.235855 6.549789 10.518403 7.364814 28 C 6.126699 8.529247 7.902806 11.852380 8.744547 29 C 6.579275 8.992588 8.553128 12.906220 9.546101 30 C 5.875523 8.224669 7.967876 12.730215 9.097205 31 C 4.534456 6.863059 6.616153 11.491185 7.769878 32 H 6.779102 7.959118 7.076885 8.932423 7.177196 33 H 5.731346 7.622689 7.225766 11.308429 8.093556 34 H 2.422300 4.171969 3.156873 7.099375 3.771111 35 H 2.119458 4.264777 4.333221 9.802710 5.702973 36 H 3.491659 1.080610 2.216077 6.607646 2.940785 37 H 4.828982 2.741362 2.729879 4.583014 2.163435 38 H 6.866338 5.069029 4.648033 2.675586 3.408045 39 H 6.187518 5.883567 4.634031 2.675963 3.408639 40 H 3.784652 4.035365 2.687913 4.592331 2.152666 41 H 4.887854 7.130348 6.268557 9.751453 6.896696 42 H 7.643341 10.059209 9.629357 13.923136 10.616101 43 H 6.521969 8.787876 8.672031 13.626737 9.876211 44 H 3.379326 5.139145 5.008473 9.884916 6.130422 45 H 2.556995 3.927564 3.540472 8.132492 4.485902 46 H 2.766967 4.795895 4.187357 8.573592 5.083718 47 H 2.690369 4.482036 4.395355 9.436025 5.582102 48 H 3.436368 5.706805 5.403094 10.241338 6.526052 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428581 1.401940 0.000000 25 C 2.415883 2.790387 2.411531 1.386173 0.000000 26 C 8.036085 9.076931 9.030517 7.921764 6.711707 27 C 8.697506 9.604559 9.358083 8.135718 7.051851 28 C 10.080748 10.987744 10.716414 9.471839 8.412637 29 C 10.846384 11.853061 11.707766 10.517475 9.376830 30 C 10.332222 11.439081 11.456816 10.361079 9.131162 31 C 8.978944 10.109830 10.189426 9.146400 7.884621 32 H 7.953400 8.405623 8.137992 7.374215 6.863392 33 H 9.106149 10.073643 10.139032 9.241096 8.182291 34 H 5.102328 5.998086 5.845658 4.729273 3.534897 35 H 6.804443 8.074365 8.403125 7.546240 6.171278 36 H 2.932167 4.252797 5.275735 5.289114 4.292063 37 H 1.085001 2.132874 3.389720 3.875524 3.404379 38 H 2.146966 1.084638 2.159842 3.411132 3.874999 39 H 3.875523 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874553 3.394827 2.142660 1.084191 41 H 8.246782 9.039202 8.661638 7.387509 6.404974 42 H 11.923428 12.918990 12.744601 11.533592 10.414957 43 H 11.065215 12.224271 12.324732 11.274524 10.011885 44 H 7.094915 8.253658 8.566949 7.790845 6.554480 45 H 5.426259 6.526764 6.825528 6.107165 4.917447 46 H 6.440459 7.428089 7.307350 6.150501 4.919906 47 H 6.779512 7.936379 8.091957 7.127338 5.814938 48 H 7.831840 8.934885 8.934866 7.822092 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382660 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626022 5.614249 6.433245 7.194581 7.204489 33 H 3.176296 3.711915 4.125835 4.112276 3.624218 34 H 3.195795 3.611692 4.996600 5.879337 5.635598 35 H 2.766436 4.044176 5.002279 5.060119 4.107023 36 H 7.302152 8.312180 9.600519 10.033458 9.220985 37 H 8.340566 9.143429 10.514076 11.166313 10.527655 38 H 10.055268 10.628573 12.014137 12.850202 12.390112 39 H 8.143795 8.172688 9.454042 10.591832 10.577456 40 H 5.892820 6.116292 7.454050 8.466898 8.313151 41 H 2.147815 1.082752 2.148047 3.405812 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746289 3.997790 4.938693 4.996662 4.060853 45 H 3.463082 4.490851 5.717364 6.142740 5.438351 46 H 3.324181 3.653339 4.731682 5.436128 5.219460 47 H 4.007231 4.726326 5.636804 5.956641 5.402030 48 H 2.666370 3.192233 3.926183 4.231806 3.842448 31 32 33 34 35 31 C 0.000000 32 H 6.469435 0.000000 33 H 3.117039 4.163293 0.000000 34 H 4.434857 5.044018 4.993951 0.000000 35 H 2.835622 7.123659 4.774167 3.473888 0.000000 36 H 7.861266 8.764085 8.543514 5.214778 5.207965 37 H 9.150614 8.408802 9.278409 5.630681 6.818240 38 H 11.044608 9.160875 10.911477 7.021573 8.942624 39 H 9.440484 7.427975 9.520400 5.018692 8.083991 40 H 7.126380 6.498612 7.599708 2.751418 5.630537 41 H 3.369672 5.279331 4.275069 3.172779 4.523959 42 H 3.390752 7.975453 4.879343 6.933501 6.066877 43 H 2.136528 7.992429 4.119445 6.556798 4.579391 44 H 2.813770 5.156423 2.672530 3.645166 2.555726 45 H 4.109714 4.603861 3.784601 2.558796 3.023241 46 H 4.246726 7.427925 6.272340 2.645036 3.063049 47 H 4.425813 8.602359 6.839902 3.872950 2.511968 48 H 3.061890 7.887106 5.750250 3.740994 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312114 0.000000 38 H 4.712108 2.456400 0.000000 39 H 6.303044 4.960268 4.307108 0.000000 40 H 4.764315 4.301390 4.959176 2.472165 0.000000 41 H 8.207377 8.803413 10.084942 7.322882 5.424658 42 H 11.096203 12.249353 13.921519 11.566316 9.484674 43 H 9.735218 11.177713 13.144229 11.542893 9.235252 44 H 6.029996 7.106923 9.060899 8.305998 6.113331 45 H 4.832898 5.529021 7.345025 6.678307 4.606744 46 H 5.806809 6.876036 8.452960 6.377221 4.041443 47 H 5.372149 6.964943 8.865016 7.546038 5.158693 48 H 6.702960 8.111826 9.923883 8.087066 5.702579 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483073 5.997113 4.539379 0.000000 45 H 4.566421 7.202120 6.090178 1.771737 0.000000 46 H 3.494477 6.390179 6.053971 4.766584 4.410883 47 H 4.896052 6.869611 5.980936 4.904251 4.824943 48 H 3.557451 5.127821 4.538186 4.413581 4.739241 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722040 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1525172763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3099 1621. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2410 569. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026677 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000781 0.000000399 2 9 0.000000333 0.000001143 0.000000693 3 9 -0.000000514 0.000000270 -0.000000155 4 8 -0.000000152 -0.000000071 -0.000000122 5 7 0.000000758 -0.000000250 0.000000364 6 7 0.000000727 -0.000000533 0.000000120 7 7 0.000001218 -0.000000546 0.000000325 8 7 -0.000000159 0.000000092 -0.000000104 9 7 -0.000000358 -0.000002126 -0.000001152 10 6 0.000001023 -0.000000855 0.000000168 11 6 0.000000915 -0.000000193 0.000000499 12 6 0.000000567 0.000000227 0.000000357 13 6 -0.000000005 0.000000325 0.000000183 14 6 -0.000000197 0.000000681 0.000000196 15 6 -0.000000722 0.000000858 0.000000018 16 6 -0.000000194 0.000000472 0.000000169 17 6 -0.000000049 0.000000345 0.000000143 18 6 -0.000000140 -0.000000001 -0.000000094 19 6 -0.000000567 -0.000001610 -0.000001189 20 6 -0.000000180 -0.000000457 -0.000000354 21 6 -0.000000007 -0.000000646 -0.000000216 22 6 0.000000041 -0.000001100 -0.000000551 23 6 -0.000000193 -0.000001371 -0.000000702 24 6 -0.000000471 -0.000001168 -0.000000632 25 6 -0.000000362 -0.000000746 -0.000000569 26 6 -0.000000036 0.000000516 0.000000218 27 6 -0.000000256 0.000000300 0.000000016 28 6 -0.000000328 0.000000507 0.000000036 29 6 -0.000000150 0.000000875 0.000000325 30 6 0.000000047 0.000001097 0.000000563 31 6 0.000000085 0.000000928 0.000000461 32 1 0.000001106 -0.000001207 0.000000032 33 1 0.000000969 0.000000189 0.000000585 34 1 -0.000000174 -0.000000153 -0.000000165 35 1 -0.000000040 0.000000989 0.000000435 36 1 0.000000034 0.000000360 0.000000186 37 1 0.000000156 -0.000000429 -0.000000097 38 1 0.000000044 -0.000001160 -0.000000523 39 1 -0.000000657 -0.000001344 -0.000000994 40 1 -0.000000534 -0.000000609 -0.000000587 41 1 -0.000000382 -0.000000001 -0.000000196 42 1 -0.000000211 0.000001015 0.000000355 43 1 0.000000182 0.000001409 0.000000746 44 1 0.000000686 0.000000488 0.000000618 45 1 0.000000580 0.000000064 0.000000320 46 1 -0.000000861 0.000000548 -0.000000212 47 1 -0.000000856 0.000001083 0.000000034 48 1 -0.000000758 0.000001013 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000036 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= -2.09D-11 DEPred=-5.28D-12 R= 3.96D+00 Trust test= 3.96D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.69356765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 -0.00000 0.00000 -0.00000 -0.00000 3.28273 R2 3.24011 -0.00000 0.00000 -0.00000 -0.00000 3.24011 R3 2.55937 -0.00000 0.00000 -0.00000 -0.00000 2.55937 R4 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R5 2.65351 0.00000 0.00000 0.00000 0.00000 2.65351 R6 1.84826 0.00000 0.00000 -0.00000 -0.00000 1.84826 R7 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R8 2.54288 0.00000 0.00000 -0.00000 -0.00000 2.54288 R9 2.73329 -0.00000 0.00000 -0.00000 -0.00000 2.73329 R10 2.49786 0.00000 0.00000 0.00000 0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R13 2.46629 -0.00000 0.00000 0.00000 0.00000 2.46630 R14 2.60532 0.00000 0.00000 0.00000 0.00000 2.60532 R15 2.19819 0.00000 0.00000 0.00000 0.00000 2.19819 R16 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04289 R18 2.93692 0.00000 0.00000 0.00000 0.00000 2.93692 R19 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 R20 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R21 2.95949 0.00000 0.00000 -0.00000 -0.00000 2.95949 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59254 0.00000 0.00000 0.00000 0.00000 2.59254 R30 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 -0.00000 0.00000 -0.00000 -0.00000 2.70036 R33 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R37 2.65113 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63804 -0.00000 0.00000 -0.00000 -0.00000 2.63804 R44 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R45 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61980 -0.00000 0.00000 -0.00000 -0.00000 2.61980 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R51 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 A1 1.56437 0.00000 0.00000 0.00000 0.00000 1.56437 A2 1.85576 0.00000 0.00000 -0.00000 -0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A5 2.25705 0.00000 0.00000 0.00000 0.00000 2.25705 A6 1.78788 0.00000 0.00000 0.00000 0.00000 1.78788 A7 1.78492 -0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 -0.00000 0.00000 0.00000 0.00000 1.96058 A9 2.01013 -0.00000 0.00000 -0.00000 -0.00000 2.01013 A10 2.12151 0.00000 0.00000 -0.00000 -0.00000 2.12151 A11 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 0.00000 0.00000 0.00000 0.00000 2.14613 A14 2.20850 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A15 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A16 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A17 1.85927 0.00000 0.00000 -0.00000 -0.00000 1.85927 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A19 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A20 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A21 1.91725 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.159962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699717 2 9 0 -1.992311 10.817551 2.789944 3 9 0 2.392319 9.343743 -0.040619 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110684 11.215300 5.090258 6 7 0 2.126700 10.941880 5.936930 7 7 0 2.679311 12.653598 4.564458 8 7 0 -0.489483 7.380065 6.492420 9 7 0 3.766431 4.199194 11.971754 10 6 0 3.039816 11.829183 5.581827 11 6 0 1.457624 12.233495 4.281780 12 6 0 -0.109578 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370232 7.119806 3.456188 16 6 0 -1.475518 7.895927 5.810565 17 6 0 -2.183675 7.277716 8.054574 18 6 0 -0.864122 7.030264 7.772279 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110671 6.362355 10.063643 22 6 0 0.819957 5.786397 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265803 5.345168 9.011985 25 6 0 1.325338 5.920537 8.171775 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284080 1.975296 28 6 0 1.303897 9.708455 0.660223 29 6 0 0.340392 10.492295 0.044439 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998010 11.886349 6.081051 33 1 0 0.798235 12.634419 3.524719 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980027 4.144366 36 1 0 -2.733868 7.070137 8.961169 37 1 0 -1.020760 6.775634 10.485740 38 1 0 0.630736 5.739017 11.979687 39 1 0 3.190690 4.948122 8.607403 40 1 0 1.513787 5.969393 7.105206 41 1 0 1.961270 8.671025 2.422525 42 1 0 0.463671 10.805037 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941921 11.087662 4.836915 45 1 0 -0.251066 10.115331 6.147007 46 1 0 -0.490836 6.496993 3.635825 47 1 0 -2.265881 6.520288 3.637774 48 1 0 -1.371858 7.427843 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447387 3.883069 5.609921 2.853082 0.000000 6 N 5.940219 5.185097 6.193196 3.086296 1.350519 7 N 7.633316 5.323911 5.678401 4.517538 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180065 10 C 7.220191 5.842971 6.181307 4.074874 2.083277 11 C 6.595777 4.016532 5.282751 3.829005 1.345632 12 C 4.088689 3.015227 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932420 4.269136 17 C 1.714591 6.346919 9.525772 4.976484 5.928282 18 C 2.543190 6.359246 8.774848 4.071426 5.348609 19 C 8.188744 11.582808 12.240490 7.975549 9.180422 20 C 3.982807 7.642870 9.471024 4.747996 6.061509 21 C 4.699171 8.734760 10.828192 6.070659 7.055306 22 C 6.073734 9.959973 11.623380 6.957541 7.966099 23 C 6.764584 10.225696 11.202767 6.762264 8.013314 24 C 6.297178 9.316239 9.897183 5.605869 7.153509 25 C 4.981852 7.996978 8.961038 4.468035 6.129955 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714081 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008387 6.917924 6.820406 4.797002 3.125481 33 H 6.775817 3.409993 5.106984 4.323289 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040247 6.851782 37 H 4.423350 8.746787 11.359952 6.573363 7.305129 38 H 6.769945 10.822350 12.672213 7.978560 8.813867 39 H 7.122435 9.754821 9.733815 5.794076 7.481594 40 H 4.926480 7.376913 7.951155 3.621213 5.634008 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150138 2.316543 6.160256 3.362021 2.072115 45 H 3.497726 3.846417 6.772706 2.720715 2.044752 46 H 4.208342 4.651577 5.471089 2.631256 5.190632 47 H 3.463404 4.388636 6.572770 3.946067 5.962721 48 H 4.611385 3.467148 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447359 0.000000 9 N 9.196284 11.292777 7.632421 0.000000 10 C 1.321811 1.358183 5.751502 9.978771 0.000000 11 C 2.203509 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474086 13 C 3.297625 4.423121 2.970253 10.011172 4.295849 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743767 6.946216 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040683 8.045474 2.306748 7.760500 7.356302 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263149 10.416505 6.486573 1.163234 9.130076 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558022 8.809357 3.732675 4.832399 7.739409 22 C 7.283214 9.535001 4.877866 3.510335 8.358325 23 C 7.209290 9.425715 5.089825 2.592202 8.194201 24 C 6.387371 8.565315 4.252130 3.510752 7.376146 25 C 5.554332 7.757583 2.871242 4.833405 6.675280 26 C 4.022044 4.382242 4.426712 11.344535 4.658224 27 C 4.395707 4.503180 5.181386 11.507768 4.786477 28 C 5.481056 5.080225 6.530860 12.820560 5.633213 29 C 6.173691 5.529227 7.207712 13.914083 6.303715 30 C 5.914340 5.426695 6.690327 13.789428 6.206298 31 C 4.907503 4.872136 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687434 1.081956 33 H 3.232378 2.149389 6.170389 12.301042 3.147187 34 H 3.264262 5.060659 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910973 8.933567 3.350827 7.717501 8.209988 37 H 6.925012 9.127024 4.073597 5.635910 8.128653 38 H 8.113114 10.343776 5.835926 3.493380 9.155676 39 H 6.647454 8.716723 4.891950 3.494457 7.518369 40 H 5.144527 7.245167 2.525587 5.647239 6.243924 41 H 4.187504 4.578684 4.923089 10.697834 4.595477 42 H 7.121476 6.255965 8.280706 14.914972 7.129208 43 H 6.711352 6.091836 7.452588 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526081 4.187406 2.767279 9.223266 3.753214 46 H 5.648327 6.986843 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546634 7.753330 48 H 6.086303 6.954972 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214761 4.789602 4.817591 3.915574 4.672449 18 C 6.681893 4.387864 4.269908 3.670713 4.346585 19 C 10.396054 8.971871 8.927514 8.919752 9.263272 20 C 7.401562 5.369090 5.282514 4.933461 5.478187 21 C 8.388073 6.412007 6.528088 6.146235 6.768950 22 C 9.270449 7.492072 7.594619 7.344523 7.885111 23 C 9.277126 7.683344 7.628588 7.543235 7.934192 24 C 8.395060 6.839668 6.597502 6.598949 6.872915 25 C 7.416401 5.641227 5.342341 5.236995 5.562473 26 C 3.319586 2.518513 1.525002 2.538038 2.997855 27 C 3.753812 3.588187 2.534659 3.622758 3.664213 28 C 4.417594 4.729976 3.809727 4.770056 4.655050 29 C 4.715405 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081053 2.858480 3.602579 4.874222 5.926036 34 H 4.417099 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131762 5.747492 5.876879 4.951727 5.671577 37 H 8.626688 6.565163 6.820551 6.312866 7.046644 38 H 10.105432 8.352815 8.556162 8.275197 8.863436 39 H 8.648190 7.296789 6.938584 7.074614 7.214793 40 H 6.871234 5.155258 4.626774 4.613643 4.791278 41 H 4.049899 3.829037 2.726348 3.862650 3.817544 42 H 5.548066 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716418 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092718 4.227578 2.788825 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171189 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616156 11.491182 7.769879 32 H 6.779096 7.959116 7.076874 8.932383 7.177176 33 H 5.731349 7.622706 7.225770 11.308410 8.093553 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741355 2.729880 4.583012 2.163436 38 H 6.866340 5.069026 4.648033 2.675586 3.408045 39 H 6.187516 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035372 2.687914 4.592330 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379334 5.139161 5.008482 9.884913 6.130427 45 H 2.556997 3.927575 3.540478 8.132488 4.485904 46 H 2.766967 4.795891 4.187358 8.573601 5.083723 47 H 2.690367 4.482028 4.395353 9.436032 5.582104 48 H 3.436368 5.706801 5.403095 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036098 9.076941 9.030516 7.921750 6.711692 27 C 8.697517 9.604567 9.358080 8.135703 7.051835 28 C 10.080759 10.987753 10.716411 9.471824 8.412622 29 C 10.846396 11.853070 11.707764 10.517461 9.376816 30 C 10.332235 11.439090 11.456815 10.361066 9.131149 31 C 8.978957 10.109841 10.189425 9.146387 7.884608 32 H 7.953415 8.405629 8.137957 7.374142 6.863325 33 H 9.106176 10.073661 10.139018 9.241051 8.182248 34 H 5.102339 5.998094 5.845656 4.729258 3.534879 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932161 4.252795 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246792 9.039210 8.661635 7.387492 6.404957 42 H 11.923439 12.918999 12.744598 11.533578 10.414943 43 H 11.065228 12.224282 12.324731 11.274512 10.011873 44 H 7.094941 8.253678 8.566949 7.790824 6.554460 45 H 5.426286 6.526784 6.825526 6.107142 4.917422 46 H 6.440458 7.428090 7.307358 6.150516 4.919922 47 H 6.779503 7.936373 8.091963 7.127356 5.814957 48 H 7.831839 8.934887 8.934873 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194598 7.204504 33 H 3.176281 3.711890 4.125808 4.112257 3.624209 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340590 9.143451 10.514098 11.166336 10.527679 38 H 10.055284 10.628589 12.014152 12.850217 12.390128 39 H 8.143771 8.172662 9.454016 10.591808 10.577433 40 H 5.892791 6.116261 7.454022 8.466872 8.313126 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653333 4.731677 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926181 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044008 4.993935 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861271 8.764084 8.543535 5.214780 5.207965 37 H 9.150638 8.408850 9.278466 5.630702 6.818249 38 H 11.044625 9.160903 10.911513 7.021587 8.942629 39 H 9.440462 7.427867 9.520330 5.018668 8.083985 40 H 7.126354 6.498510 7.599637 2.751380 5.630530 41 H 3.369672 5.279340 4.275041 3.172778 4.523958 42 H 3.390752 7.975472 4.879324 6.933501 6.066878 43 H 2.136528 7.992445 4.119444 6.556798 4.579393 44 H 2.813769 5.156423 2.672538 3.645167 2.555729 45 H 4.109713 4.603858 3.784605 2.558796 3.023236 46 H 4.246722 7.427923 6.272324 2.645041 3.063049 47 H 4.425812 8.602357 6.839897 3.872952 2.511969 48 H 3.061887 7.887110 5.750238 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312096 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303054 4.960268 4.307108 0.000000 40 H 4.764327 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803433 10.084956 7.322854 5.424625 42 H 11.096205 12.249375 13.921535 11.566292 9.484649 43 H 9.735223 11.177737 13.144245 11.542871 9.235229 44 H 6.030013 7.106970 9.060930 8.305962 6.113291 45 H 4.832911 5.529070 7.345057 6.678269 4.606697 46 H 5.806804 6.876030 8.452957 6.377243 4.041469 47 H 5.372139 6.964924 8.865004 7.546064 5.158726 48 H 6.702955 8.111823 9.923882 8.087081 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771736 0.000000 46 H 3.494472 6.390173 6.053967 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1528106426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65574.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3525. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2983 2761. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.21026678 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 -0.000000041 0.000000811 0.000000331 2 9 0.000000294 0.000001143 0.000000715 3 9 -0.000000537 0.000000288 -0.000000150 4 8 -0.000000172 -0.000000063 -0.000000132 5 7 0.000000698 -0.000000130 0.000000283 6 7 0.000000920 -0.000000694 0.000000158 7 7 0.000001038 -0.000000587 0.000000396 8 7 -0.000000294 0.000000098 -0.000000090 9 7 -0.000000436 -0.000002076 -0.000001219 10 6 0.000001007 -0.000000809 0.000000152 11 6 0.000001075 -0.000000085 0.000000429 12 6 0.000000460 0.000000125 0.000000409 13 6 0.000000050 0.000000347 0.000000131 14 6 -0.000000216 0.000000726 0.000000236 15 6 -0.000000669 0.000000810 0.000000002 16 6 -0.000000001 0.000000473 0.000000139 17 6 -0.000000007 0.000000321 0.000000174 18 6 -0.000000131 -0.000000018 -0.000000067 19 6 -0.000000191 -0.000001860 -0.000000855 20 6 -0.000000181 -0.000000477 -0.000000233 21 6 -0.000000027 -0.000000588 -0.000000341 22 6 -0.000000117 -0.000001000 -0.000000508 23 6 -0.000000366 -0.000001273 -0.000000786 24 6 -0.000000471 -0.000001163 -0.000000905 25 6 -0.000000416 -0.000000759 -0.000000574 26 6 -0.000000064 0.000000540 0.000000238 27 6 -0.000000258 0.000000328 -0.000000016 28 6 -0.000000281 0.000000458 0.000000096 29 6 -0.000000187 0.000000902 0.000000315 30 6 0.000000070 0.000001105 0.000000484 31 6 0.000000154 0.000000898 0.000000523 32 1 0.000001084 -0.000001208 0.000000029 33 1 0.000000954 0.000000160 0.000000606 34 1 -0.000000190 -0.000000153 -0.000000154 35 1 -0.000000058 0.000000976 0.000000422 36 1 0.000000083 0.000000352 0.000000202 37 1 0.000000186 -0.000000387 -0.000000104 38 1 0.000000085 -0.000001147 -0.000000475 39 1 -0.000000631 -0.000001403 -0.000000980 40 1 -0.000000563 -0.000000631 -0.000000586 41 1 -0.000000371 0.000000008 -0.000000217 42 1 -0.000000210 0.000001012 0.000000356 43 1 0.000000173 0.000001407 0.000000753 44 1 0.000000689 0.000000499 0.000000555 45 1 0.000000580 0.000000065 0.000000368 46 1 -0.000000886 0.000000550 -0.000000223 47 1 -0.000000872 0.000001088 0.000000043 48 1 -0.000000760 0.000001023 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000034 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -4.96D-11 DEPred=-1.16D-11 R= 4.27D+00 Trust test= 4.27D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00305 0.00407 0.00499 Eigenvalues --- 0.00809 0.00946 0.01203 0.01436 0.01625 Eigenvalues --- 0.01799 0.01922 0.02041 0.02069 0.02079 Eigenvalues --- 0.02128 0.02142 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02298 0.02401 Eigenvalues --- 0.02485 0.02511 0.03106 0.04629 0.04647 Eigenvalues --- 0.04889 0.05123 0.05462 0.05537 0.05582 Eigenvalues --- 0.05732 0.06052 0.06672 0.06718 0.07172 Eigenvalues --- 0.07393 0.08501 0.08552 0.09898 0.12621 Eigenvalues --- 0.15008 0.15577 0.15822 0.15907 0.15958 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16016 Eigenvalues --- 0.16019 0.16117 0.16185 0.16880 0.18509 Eigenvalues --- 0.18956 0.19264 0.20778 0.22019 0.22138 Eigenvalues --- 0.22468 0.22977 0.23121 0.23402 0.23898 Eigenvalues --- 0.24007 0.24588 0.24781 0.24860 0.24975 Eigenvalues --- 0.25087 0.25142 0.25814 0.26199 0.26752 Eigenvalues --- 0.27509 0.29433 0.29461 0.29593 0.31173 Eigenvalues --- 0.32558 0.33464 0.34439 0.34483 0.34520 Eigenvalues --- 0.34601 0.34694 0.34802 0.35328 0.35373 Eigenvalues --- 0.35416 0.35445 0.35478 0.35492 0.35627 Eigenvalues --- 0.35692 0.35962 0.36032 0.36360 0.37067 Eigenvalues --- 0.39732 0.40363 0.41035 0.41823 0.42335 Eigenvalues --- 0.42885 0.44274 0.45362 0.45690 0.46544 Eigenvalues --- 0.46795 0.46816 0.47456 0.47526 0.47901 Eigenvalues --- 0.48034 0.48578 0.49104 0.50580 0.51381 Eigenvalues --- 0.52300 0.53689 0.54142 0.56110 0.59251 Eigenvalues --- 0.63543 0.67508 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.43440009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93085830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00000 0.00000 0.00000 0.00000 3.28273 R2 3.24011 0.00000 0.00000 0.00000 0.00000 3.24011 R3 2.55937 0.00000 0.00000 0.00000 0.00000 2.55937 R4 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R5 2.65351 -0.00000 0.00000 -0.00000 -0.00000 2.65351 R6 1.84826 0.00000 0.00000 0.00000 0.00000 1.84826 R7 2.55211 0.00000 0.00000 0.00000 0.00000 2.55211 R8 2.54288 0.00000 0.00000 0.00000 0.00000 2.54288 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.49786 -0.00000 0.00000 -0.00000 -0.00000 2.49786 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R13 2.46630 -0.00000 0.00000 -0.00000 -0.00000 2.46629 R14 2.60532 0.00000 0.00000 -0.00000 -0.00000 2.60532 R15 2.19819 -0.00000 0.00000 -0.00000 -0.00000 2.19819 R16 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04460 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93692 -0.00000 0.00000 -0.00000 -0.00000 2.93692 R19 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R20 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R21 2.95949 -0.00000 0.00000 0.00000 0.00000 2.95949 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59254 -0.00000 0.00000 -0.00000 -0.00000 2.59254 R30 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R31 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R32 2.70036 0.00000 0.00000 0.00000 0.00000 2.70036 R33 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 R37 2.65113 0.00000 0.00000 0.00000 0.00000 2.65113 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63804 0.00000 0.00000 0.00000 0.00000 2.63804 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63955 R45 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61980 0.00000 0.00000 0.00000 0.00000 2.61980 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R51 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 A1 1.56437 -0.00000 0.00000 -0.00000 -0.00000 1.56437 A2 1.85576 -0.00000 0.00000 0.00000 0.00000 1.85576 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A5 2.25705 -0.00000 0.00000 -0.00000 -0.00000 2.25705 A6 1.78788 -0.00000 0.00000 -0.00000 -0.00000 1.78788 A7 1.78492 0.00000 0.00000 -0.00000 -0.00000 1.78492 A8 1.96058 0.00000 0.00000 -0.00000 -0.00000 1.96058 A9 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A10 2.12151 -0.00000 0.00000 0.00000 0.00000 2.12151 A11 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14613 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A15 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A16 1.89691 -0.00000 0.00000 -0.00000 -0.00000 1.89691 A17 1.85927 -0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A19 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A20 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A21 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A22 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A23 1.87238 -0.00000 0.00000 0.00000 0.00000 1.87238 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94751 0.00000 0.00000 0.00000 0.00000 1.94751 A28 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A29 1.88426 -0.00000 0.00000 0.00000 0.00000 1.88426 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A31 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A32 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A33 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A34 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A35 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A36 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A37 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A38 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.14408 -0.00000 0.00000 0.00000 0.00000 2.14408 A41 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10533 0.00000 0.00000 0.00000 0.00000 2.10533 A44 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24939 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A47 2.20481 -0.00000 0.00000 -0.00000 -0.00000 2.20480 A48 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A49 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A50 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A51 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A52 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A53 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A54 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A55 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A56 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09536 0.00000 0.00000 -0.00000 -0.00000 2.09536 A59 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A60 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A61 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A62 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A63 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A64 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A65 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A67 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A70 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A71 2.10120 -0.00000 0.00000 -0.00000 -0.00000 2.10120 A72 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A75 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A77 2.11960 0.00000 0.00000 0.00000 0.00000 2.11960 A78 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A79 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A80 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A81 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A82 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A84 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 A85 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 D1 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D2 3.11672 0.00000 0.00000 0.00000 0.00000 3.11672 D3 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D4 -3.11256 -0.00000 0.00000 0.00000 0.00000 -3.11256 D5 1.28348 -0.00000 0.00000 0.00000 0.00000 1.28348 D6 -0.81915 0.00000 0.00000 0.00000 0.00000 -0.81915 D7 -2.91846 -0.00000 0.00000 0.00000 0.00000 -2.91846 D8 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D9 3.11664 0.00000 0.00000 0.00000 0.00000 3.11664 D10 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D11 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D12 -3.11456 -0.00000 0.00000 -0.00000 -0.00000 -3.11456 D13 0.03873 -0.00000 0.00000 -0.00000 -0.00000 0.03872 D14 -1.55340 0.00000 0.00000 0.00001 0.00001 -1.55339 D15 2.58365 0.00000 0.00000 0.00001 0.00001 2.58366 D16 0.54527 0.00000 0.00000 0.00001 0.00001 0.54528 D17 1.55609 0.00000 0.00000 0.00001 0.00001 1.55611 D18 -0.59005 0.00000 0.00000 0.00002 0.00002 -0.59003 D19 -2.62843 0.00000 0.00000 0.00002 0.00002 -2.62841 D20 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D24 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D25 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D26 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D27 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D28 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D29 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D30 0.93067 0.00000 0.00000 0.00001 0.00001 0.93067 D31 3.04506 0.00000 0.00000 0.00001 0.00001 3.04507 D32 -1.12395 0.00000 0.00000 0.00001 0.00001 -1.12394 D33 3.05885 0.00000 0.00000 0.00000 0.00000 3.05885 D34 -1.10994 0.00000 0.00000 0.00000 0.00000 -1.10994 D35 1.00423 0.00000 0.00000 0.00000 0.00000 1.00423 D36 -1.13757 0.00000 0.00000 0.00000 0.00000 -1.13757 D37 0.97682 -0.00000 0.00000 0.00000 0.00000 0.97682 D38 3.09099 0.00000 0.00000 0.00000 0.00000 3.09100 D39 -1.05849 -0.00000 0.00000 0.00000 0.00000 -1.05848 D40 1.07121 0.00000 0.00000 0.00000 0.00000 1.07122 D41 3.13530 -0.00000 0.00000 0.00000 0.00000 3.13530 D42 3.11550 0.00000 0.00000 0.00000 0.00000 3.11550 D43 -1.03798 0.00000 0.00000 0.00000 0.00000 -1.03798 D44 1.02610 -0.00000 0.00000 0.00000 0.00000 1.02611 D45 1.00800 0.00000 0.00000 0.00000 0.00000 1.00801 D46 3.13770 0.00000 0.00000 0.00000 0.00000 3.13771 D47 -1.08139 0.00000 0.00000 0.00000 0.00000 -1.08139 D48 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D49 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D50 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 D51 -1.05702 0.00000 0.00000 -0.00000 -0.00000 -1.05702 D52 -2.10950 -0.00000 0.00000 -0.00000 -0.00000 -2.10950 D53 1.04494 -0.00000 0.00000 -0.00000 -0.00000 1.04494 D54 1.00853 -0.00000 0.00000 0.00000 0.00000 1.00853 D55 3.10335 -0.00000 0.00000 0.00000 0.00000 3.10335 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13114 0.00000 0.00000 0.00000 0.00000 -1.13114 D58 0.96368 0.00000 0.00000 0.00000 0.00000 0.96368 D59 3.05349 0.00000 0.00000 0.00000 0.00000 3.05349 D60 3.08752 -0.00000 0.00000 0.00000 0.00000 3.08752 D61 -1.10084 0.00000 0.00000 0.00000 0.00000 -1.10084 D62 0.98896 -0.00000 0.00000 0.00000 0.00000 0.98896 D63 2.36279 -0.00000 0.00000 -0.00001 -0.00001 2.36278 D64 -0.80735 -0.00000 0.00000 -0.00001 -0.00001 -0.80735 D65 -1.76914 -0.00000 0.00000 -0.00001 -0.00001 -1.76915 D66 1.34391 -0.00000 0.00000 -0.00001 -0.00001 1.34391 D67 0.30247 -0.00000 0.00000 -0.00001 -0.00001 0.30246 D68 -2.86766 -0.00000 0.00000 -0.00001 -0.00001 -2.86767 D69 -0.01286 0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D71 3.10397 0.00000 0.00000 -0.00000 -0.00000 3.10396 D72 -0.02269 -0.00000 0.00000 -0.00000 -0.00000 -0.02269 D73 2.86935 -0.00000 0.00000 -0.00003 -0.00003 2.86932 D74 -0.27329 -0.00000 0.00000 -0.00003 -0.00003 -0.27332 D75 -0.28795 -0.00000 0.00000 -0.00003 -0.00003 -0.28798 D76 2.85260 -0.00000 0.00000 -0.00003 -0.00003 2.85257 D77 3.13068 -0.00000 0.00000 -0.00000 -0.00000 3.13068 D78 -0.02942 -0.00000 0.00000 -0.00000 -0.00000 -0.02943 D79 -0.00988 0.00000 0.00000 -0.00000 -0.00000 -0.00988 D80 3.11320 -0.00000 0.00000 -0.00000 -0.00000 3.11320 D81 -3.13382 0.00000 0.00000 0.00000 0.00000 -3.13382 D82 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D83 0.00675 0.00000 0.00000 0.00000 0.00000 0.00675 D84 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D87 -3.11703 0.00000 0.00000 0.00000 0.00000 -3.11703 D88 0.01519 0.00000 0.00000 0.00000 0.00000 0.01519 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D94 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D95 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D96 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13283 0.00000 0.00000 -0.00000 -0.00000 -3.13283 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D101 -3.12910 0.00000 0.00000 -0.00000 -0.00000 -3.12910 D102 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D105 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D106 3.12962 -0.00000 0.00000 0.00000 0.00000 3.12962 D107 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D108 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D109 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D110 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D111 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D112 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D113 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D116 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D122 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D123 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.063589D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7371 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7146 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3544 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3449 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4042 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9781 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3505 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3456 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4464 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3218 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3582 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3225 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3051 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3787 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1632 -DE/DX = 0.0 ! ! R16 R(10,32) 1.082 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0811 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5542 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0911 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0913 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5661 -DE/DX = 0.0 ! ! R22 R(13,26) 1.525 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5345 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5044 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0933 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0927 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3719 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0806 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4694 -DE/DX = 0.0 ! ! R32 R(19,23) 1.429 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4033 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4027 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3852 -DE/DX = 0.0 ! ! R36 R(21,37) 1.085 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4029 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0846 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4019 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3862 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0842 -DE/DX = 0.0 ! ! R43 R(26,27) 1.396 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3968 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3866 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3863 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3914 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0842 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3857 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6321 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.327 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6266 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0331 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3194 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4377 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2686 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3329 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1721 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5537 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2726 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4948 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9639 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5375 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8537 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.6847 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5284 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5215 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5413 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5537 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8503 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3392 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2796 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2212 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.7514 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3791 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5841 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4652 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9599 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4713 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9666 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3132 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2981 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3222 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6465 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6391 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6431 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2288 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5592 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.8467 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5763 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4777 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6266 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8808 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9929 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6757 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.326 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1919 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9519 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8562 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8292 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2517 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9108 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7664 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2611 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9704 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9853 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0551 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9593 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.749 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9645 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2861 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8377 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3545 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8058 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3296 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6924 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9741 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0371 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.573 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3898 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5751 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9671 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4579 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1342 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4216 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4442 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3345 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4127 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2528 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3484 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5894 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0621 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9945 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0174 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.061 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5748 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3798 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3363 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.5379 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -46.9336 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.2153 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0811 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.5706 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1245 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.4544 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.4514 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.2187 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.0026 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 148.0329 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.2423 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 89.1583 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -33.8063 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.5969 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0144 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5471 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0568 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.61 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1062 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4065 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4873 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9887 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7982 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9954 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.3237 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.4695 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.3973 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.2594 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.5948 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.5384 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.178 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.9678 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.101 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.6467 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.3762 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.6397 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.5052 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.4719 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.7916 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.7545 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.7774 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.9592 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6089 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8728 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.7013 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5626 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.8652 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8708 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.7845 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.8089 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.454 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8095 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2149 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.952 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.902 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.0736 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6635 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.3772 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.258 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.3647 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.0001 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.3299 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.3052 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7367 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8808 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8441 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.3999 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.6599 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.5001 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.4401 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3746 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.686 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5662 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3732 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5547 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0602 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3869 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8814 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3608 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8236 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5926 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8702 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8294 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.03 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3651 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4343 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9942 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2133 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2065 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9874 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0056 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.4978 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7746 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2823 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.284 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7635 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0209 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9316 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.5525 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.3141 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8396 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.027 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9488 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0552 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.099 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.897 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9642 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0362 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0398 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9598 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0083 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9557 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9922 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0438 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8268 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0421 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2085 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9226 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965500 7.979811 6.699717 2 9 0 -1.992311 10.817551 2.789944 3 9 0 2.392319 9.343743 -0.040619 4 8 0 1.083737 8.428030 4.481593 5 7 0 1.110684 11.215300 5.090258 6 7 0 2.126700 10.941880 5.936930 7 7 0 2.679311 12.653598 4.564458 8 7 0 -0.489483 7.380065 6.492420 9 7 0 3.766431 4.199194 11.971754 10 6 0 3.039816 11.829183 5.581827 11 6 0 1.457624 12.233495 4.281780 12 6 0 -0.109578 10.439135 5.114532 13 6 0 -0.053059 9.196331 4.183066 14 6 0 -1.352618 8.344861 4.380031 15 6 0 -1.370232 7.119806 3.456188 16 6 0 -1.475518 7.895927 5.810565 17 6 0 -2.183675 7.277716 8.054574 18 6 0 -0.864122 7.030264 7.772279 19 6 0 2.981151 4.681237 11.261766 20 6 0 0.123519 6.433293 8.681888 21 6 0 -0.110671 6.362355 10.063643 22 6 0 0.819957 5.786397 10.912734 23 6 0 2.016244 5.273112 10.389650 24 6 0 2.265803 5.345168 9.011985 25 6 0 1.325338 5.920537 8.171775 26 6 0 0.072413 9.645730 2.731195 27 6 0 1.188935 9.284080 1.975296 28 6 0 1.303897 9.708455 0.660223 29 6 0 0.340392 10.492295 0.044439 30 6 0 -0.778141 10.860163 0.785751 31 6 0 -0.891003 10.436041 2.100111 32 1 0 3.998010 11.886349 6.081051 33 1 0 0.798235 12.634419 3.524719 34 1 0 0.897258 7.979436 5.330463 35 1 0 -2.210778 8.980027 4.144366 36 1 0 -2.733868 7.070137 8.961169 37 1 0 -1.020760 6.775634 10.485740 38 1 0 0.630736 5.739017 11.979687 39 1 0 3.190690 4.948122 8.607403 40 1 0 1.513787 5.969393 7.105206 41 1 0 1.961270 8.671025 2.422525 42 1 0 0.463671 10.805037 -0.986294 43 1 0 -1.564409 11.471549 0.356839 44 1 0 -0.941921 11.087662 4.836915 45 1 0 -0.251066 10.115331 6.147007 46 1 0 -0.490836 6.496993 3.635825 47 1 0 -2.265881 6.520288 3.637774 48 1 0 -1.371858 7.427843 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928102 0.000000 3 F 8.717721 5.423023 0.000000 4 O 4.638674 4.246594 4.795969 0.000000 5 N 5.447387 3.883069 5.609921 2.853082 0.000000 6 N 5.940219 5.185097 6.193196 3.086296 1.350519 7 N 7.633316 5.323911 5.678401 4.517538 2.192204 8 N 2.556038 5.270971 7.405499 2.759832 4.385843 9 N 9.349136 12.699268 13.139698 9.010129 10.180065 10 C 7.220191 5.842971 6.181307 4.074874 2.083277 11 C 6.595777 4.016532 5.282751 3.829005 1.345632 12 C 4.088689 3.015227 5.833948 2.422634 1.446395 13 C 4.036802 2.886146 4.882737 1.404176 2.500706 14 C 2.848788 3.008618 5.879155 2.439889 3.848597 15 C 3.715504 3.808436 5.597351 2.963928 5.059466 16 C 1.737145 4.234043 7.161892 2.932420 4.269136 17 C 1.714591 6.346919 9.525772 4.976484 5.928282 18 C 2.543190 6.359246 8.774848 4.071426 5.348609 19 C 8.188744 11.582808 12.240490 7.975549 9.180422 20 C 3.982807 7.642870 9.471024 4.747996 6.061509 21 C 4.699171 8.734760 10.828192 6.070659 7.055306 22 C 6.073734 9.959973 11.623380 6.957541 7.966099 23 C 6.764584 10.225696 11.202767 6.762264 8.013314 24 C 6.297178 9.316239 9.897183 5.605869 7.153509 25 C 4.981852 7.996978 8.961038 4.468035 6.129955 26 C 5.268147 2.374805 3.627136 2.359971 3.017737 27 C 6.424998 3.624294 2.348533 2.650550 3.665886 28 C 7.595489 4.078087 1.344938 4.036190 4.683282 29 C 7.844375 3.617332 2.353043 4.949958 5.155228 30 C 6.932241 2.343675 3.610296 4.800115 4.714081 31 C 5.611860 1.354363 4.068912 3.688246 3.681708 32 H 8.008387 6.917924 6.820406 4.797002 3.125481 33 H 6.775817 3.409993 5.106984 4.323289 2.135986 34 H 4.098263 4.781082 5.739779 0.978055 3.251779 35 H 2.846025 2.293181 6.231765 3.357417 4.113790 36 H 2.448535 7.257895 10.605624 6.040247 6.851782 37 H 4.423350 8.746787 11.359952 6.573363 7.305129 38 H 6.769945 10.822350 12.672213 7.978560 8.813867 39 H 7.122435 9.754821 9.733815 5.794076 7.481594 40 H 4.926480 7.376913 7.951155 3.621213 5.634008 41 H 6.560885 4.513687 2.589485 2.251416 3.783336 42 H 8.877831 4.504662 2.597954 5.994367 6.124657 43 H 7.374781 2.555546 4.510125 5.769686 5.443073 44 H 4.150138 2.316543 6.160256 3.362021 2.072115 45 H 3.497726 3.846417 6.772706 2.720715 2.044752 46 H 4.208342 4.651577 5.471089 2.631256 5.190632 47 H 3.463404 4.388636 6.572770 3.946067 5.962721 48 H 4.611385 3.467148 4.882057 3.366143 5.263402 6 7 8 9 10 6 N 0.000000 7 N 2.262528 0.000000 8 N 4.454156 6.447359 0.000000 9 N 9.196284 11.292777 7.632421 0.000000 10 C 1.321811 1.358183 5.751502 9.978771 0.000000 11 C 2.203509 1.322465 5.677493 11.358533 2.087324 12 C 2.435165 3.603378 3.376508 10.048970 3.474086 13 C 3.297625 4.423121 2.970253 10.011172 4.295849 14 C 4.612385 5.903870 2.477503 10.051143 5.733959 15 C 5.743767 6.946216 3.172091 10.364852 6.793018 16 C 4.719086 6.438231 1.305107 8.894049 5.992584 17 C 6.040683 8.045474 2.306748 7.760500 7.356302 18 C 5.254927 7.380238 1.378678 6.862403 6.562654 19 C 8.263149 10.416505 6.486573 1.163234 9.130076 20 C 5.645785 7.885270 2.462908 5.393073 6.872466 21 C 6.558022 8.809357 3.732675 4.832399 7.739409 22 C 7.283214 9.535001 4.877866 3.510335 8.358325 23 C 7.209290 9.425715 5.089825 2.592202 8.194201 24 C 6.387371 8.565315 4.252130 3.510752 7.376146 25 C 5.554332 7.757583 2.871242 4.833405 6.675280 26 C 4.022044 4.382242 4.426712 11.344535 4.658224 27 C 4.395707 4.503180 5.181386 11.507768 4.786477 28 C 5.481056 5.080225 6.530860 12.820560 5.633213 29 C 6.173691 5.529227 7.207712 13.914083 6.303715 30 C 5.914340 5.426695 6.690327 13.789428 6.206298 31 C 4.907503 4.872136 5.365872 12.571368 5.432727 32 H 2.101094 2.151207 6.372865 9.687434 1.081956 33 H 3.232378 2.149389 6.170389 12.301042 3.147187 34 H 3.264262 5.060659 1.905896 8.162667 4.412968 35 H 5.086833 6.130626 3.322062 10.947667 6.144324 36 H 6.910973 8.933567 3.350827 7.717501 8.209988 37 H 6.925012 9.127024 4.073597 5.635910 8.128653 38 H 8.113114 10.343776 5.835926 3.493380 9.155676 39 H 6.647454 8.716723 4.891950 3.494457 7.518369 40 H 5.144527 7.245167 2.525587 5.647239 6.243924 41 H 4.187504 4.578684 4.923089 10.697834 4.595477 42 H 7.121476 6.255965 8.280706 14.914972 7.129208 43 H 6.711352 6.091836 7.452588 14.704124 6.973327 44 H 3.263085 3.954707 4.085544 10.978411 4.118128 45 H 2.526081 4.187406 2.767279 9.223266 3.753214 46 H 5.648327 6.986843 2.989975 9.638045 6.684660 47 H 6.643144 7.932916 3.470420 10.546634 7.753330 48 H 6.086303 6.954972 4.179108 11.326752 6.993502 11 12 13 14 15 11 C 0.000000 12 C 2.523752 0.000000 13 C 3.393563 1.554151 0.000000 14 C 4.798811 2.543742 1.566094 0.000000 15 C 5.901541 3.918839 2.564225 1.534456 0.000000 16 C 5.454815 2.969539 2.522537 1.504352 2.481238 17 C 7.214761 4.789602 4.817591 3.915574 4.672449 18 C 6.681893 4.387864 4.269908 3.670713 4.346585 19 C 10.396054 8.971871 8.927514 8.919752 9.263272 20 C 7.401562 5.369090 5.282514 4.933461 5.478187 21 C 8.388073 6.412007 6.528088 6.146235 6.768950 22 C 9.270449 7.492072 7.594619 7.344523 7.885111 23 C 9.277126 7.683344 7.628588 7.543235 7.934192 24 C 8.395060 6.839668 6.597502 6.598949 6.872915 25 C 7.416401 5.641227 5.342341 5.236995 5.562473 26 C 3.319586 2.518513 1.525002 2.538038 2.997855 27 C 3.753812 3.588187 2.534659 3.622758 3.664213 28 C 4.417594 4.729976 3.809727 4.770056 4.655050 29 C 4.715405 5.090299 4.354601 5.125925 5.093127 30 C 4.371145 4.400294 3.851730 4.424434 4.633797 31 C 3.675129 3.114060 2.564708 3.127963 3.614695 32 H 3.132323 4.461039 5.220126 6.638135 7.643812 33 H 1.081053 2.858480 3.602579 4.874222 5.926036 34 H 4.417099 2.666545 1.923657 2.469575 3.064863 35 H 4.905213 2.735920 2.168879 1.093349 2.154189 36 H 8.131762 5.747492 5.876879 4.951727 5.671577 37 H 8.626688 6.565163 6.820551 6.312866 7.046644 38 H 10.105432 8.352815 8.556162 8.275197 8.863436 39 H 8.648190 7.296789 6.938584 7.074614 7.214793 40 H 6.871234 5.155258 4.626774 4.613643 4.791278 41 H 4.049899 3.829037 2.726348 3.862650 3.817544 42 H 5.548066 6.138614 5.438495 6.176473 6.056383 43 H 5.011827 5.081148 4.701149 5.099717 5.346152 44 H 2.716418 1.091080 2.189687 2.810760 4.223001 45 H 3.299289 1.091271 2.177346 2.733164 4.179260 46 H 6.092718 4.227578 2.788825 2.170513 1.092475 47 H 6.849815 4.710394 3.514986 2.171189 1.092970 48 H 5.883200 4.241179 2.831666 2.175079 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.229685 1.371912 0.000000 19 C 7.740266 6.610840 5.699173 0.000000 20 C 3.597320 2.535688 1.469421 4.229838 0.000000 21 C 4.722639 3.028463 2.502827 3.717663 1.403255 22 C 5.979251 4.406235 3.774359 2.452338 2.424907 23 C 6.327683 5.206759 4.270214 1.428967 2.800871 24 C 5.545533 4.944616 3.764685 2.452355 2.425358 25 C 4.162003 3.764152 2.486931 3.718283 1.402677 26 C 3.865284 6.247862 5.755891 10.289684 6.762626 27 C 4.871916 7.235856 6.549789 10.518400 7.364813 28 C 6.126698 8.529248 7.902806 11.852376 8.744546 29 C 6.579275 8.992590 8.553128 12.906216 9.546101 30 C 5.875525 8.224672 7.967878 12.730212 9.097205 31 C 4.534458 6.863063 6.616156 11.491182 7.769879 32 H 6.779096 7.959116 7.076874 8.932383 7.177176 33 H 5.731349 7.622706 7.225770 11.308410 8.093553 34 H 2.422300 4.171970 3.156873 7.099372 3.771111 35 H 2.119458 4.264777 4.333221 9.802709 5.702973 36 H 3.491658 1.080610 2.216078 6.607649 2.940787 37 H 4.828987 2.741355 2.729880 4.583012 2.163436 38 H 6.866340 5.069026 4.648033 2.675586 3.408045 39 H 6.187516 5.883572 4.634031 2.675963 3.408639 40 H 3.784649 4.035372 2.687914 4.592330 2.152667 41 H 4.887853 7.130347 6.268556 9.751449 6.896694 42 H 7.643342 10.059211 9.629358 13.923132 10.616100 43 H 6.521971 8.787881 8.672033 13.626734 9.876212 44 H 3.379334 5.139161 5.008482 9.884913 6.130427 45 H 2.556997 3.927575 3.540478 8.132488 4.485904 46 H 2.766967 4.795891 4.187358 8.573601 5.083723 47 H 2.690367 4.482028 4.395353 9.436032 5.582104 48 H 3.436368 5.706801 5.403095 10.241345 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385190 0.000000 23 C 2.411742 1.402919 0.000000 24 C 2.790750 2.428580 1.401939 0.000000 25 C 2.415883 2.790386 2.411531 1.386173 0.000000 26 C 8.036098 9.076941 9.030516 7.921750 6.711692 27 C 8.697517 9.604567 9.358080 8.135703 7.051835 28 C 10.080759 10.987753 10.716411 9.471824 8.412622 29 C 10.846396 11.853070 11.707764 10.517461 9.376816 30 C 10.332235 11.439090 11.456815 10.361066 9.131149 31 C 8.978957 10.109841 10.189425 9.146387 7.884608 32 H 7.953415 8.405629 8.137957 7.374142 6.863325 33 H 9.106176 10.073661 10.139018 9.241051 8.182248 34 H 5.102339 5.998094 5.845656 4.729258 3.534879 35 H 6.804447 8.074368 8.403125 7.546237 6.171274 36 H 2.932161 4.252795 5.275739 5.289122 4.292071 37 H 1.085000 2.132873 3.389719 3.875523 3.404379 38 H 2.146965 1.084638 2.159842 3.411132 3.874999 39 H 3.875522 3.411397 2.159015 1.084780 2.148232 40 H 3.397887 3.874552 3.394826 2.142660 1.084191 41 H 8.246792 9.039210 8.661635 7.387492 6.404957 42 H 11.923439 12.918999 12.744598 11.533578 10.414943 43 H 11.065228 12.224282 12.324731 11.274512 10.011873 44 H 7.094941 8.253678 8.566949 7.790824 6.554460 45 H 5.426286 6.526784 6.825526 6.107142 4.917422 46 H 6.440458 7.428090 7.307358 6.150516 4.919922 47 H 6.779503 7.936373 8.091963 7.127356 5.814957 48 H 7.831839 8.934887 8.934873 7.822103 6.539892 26 27 28 29 30 26 C 0.000000 27 C 1.395992 0.000000 28 C 2.410272 1.386625 0.000000 29 C 2.829689 2.430641 1.386339 0.000000 30 C 2.446025 2.787192 2.382661 1.391397 0.000000 31 C 1.396792 2.380910 2.724013 2.396933 1.385699 32 H 5.626031 5.614261 6.433261 7.194598 7.204504 33 H 3.176281 3.711890 4.125808 4.112257 3.624209 34 H 3.195795 3.611692 4.996599 5.879337 5.635597 35 H 2.766437 4.044176 5.002279 5.060120 4.107025 36 H 7.302155 8.312181 9.600520 10.033459 9.220988 37 H 8.340590 9.143451 10.514098 11.166336 10.527679 38 H 10.055284 10.628589 12.014152 12.850217 12.390128 39 H 8.143771 8.172662 9.454016 10.591808 10.577433 40 H 5.892791 6.116261 7.454022 8.466872 8.313126 41 H 2.147815 1.082752 2.148047 3.405813 3.869848 42 H 3.913668 3.407394 2.149300 1.084166 2.164551 43 H 3.413263 3.871088 3.380491 2.164439 1.084424 44 H 2.746288 3.997789 4.938691 4.996660 4.060851 45 H 3.463082 4.490852 5.717365 6.142740 5.438350 46 H 3.324177 3.653333 4.731677 5.436123 5.219456 47 H 4.007230 4.726324 5.636802 5.956639 5.402029 48 H 2.666369 3.192232 3.926181 4.231804 3.842445 31 32 33 34 35 31 C 0.000000 32 H 6.469446 0.000000 33 H 3.117034 4.163293 0.000000 34 H 4.434857 5.044008 4.993935 0.000000 35 H 2.835623 7.123659 4.774171 3.473888 0.000000 36 H 7.861271 8.764084 8.543535 5.214780 5.207965 37 H 9.150638 8.408850 9.278466 5.630702 6.818249 38 H 11.044625 9.160903 10.911513 7.021587 8.942629 39 H 9.440462 7.427867 9.520330 5.018668 8.083985 40 H 7.126354 6.498510 7.599637 2.751380 5.630530 41 H 3.369672 5.279340 4.275041 3.172778 4.523958 42 H 3.390752 7.975472 4.879324 6.933501 6.066878 43 H 2.136528 7.992445 4.119444 6.556798 4.579393 44 H 2.813769 5.156423 2.672538 3.645167 2.555729 45 H 4.109713 4.603858 3.784605 2.558796 3.023236 46 H 4.246722 7.427923 6.272324 2.645041 3.063049 47 H 4.425812 8.602357 6.839897 3.872952 2.511969 48 H 3.061887 7.887110 5.750238 3.740999 2.475622 36 37 38 39 40 36 H 0.000000 37 H 2.312096 0.000000 38 H 4.712101 2.456398 0.000000 39 H 6.303054 4.960268 4.307108 0.000000 40 H 4.764327 4.301391 4.959175 2.472164 0.000000 41 H 8.207377 8.803433 10.084956 7.322854 5.424625 42 H 11.096205 12.249375 13.921535 11.566292 9.484649 43 H 9.735223 11.177737 13.144245 11.542871 9.235229 44 H 6.030013 7.106970 9.060930 8.305962 6.113291 45 H 4.832911 5.529070 7.345057 6.678269 4.606697 46 H 5.806804 6.876030 8.452957 6.377243 4.041469 47 H 5.372139 6.964924 8.865004 7.546064 5.158726 48 H 6.702955 8.111823 9.923882 8.087081 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291486 0.000000 43 H 4.953827 2.522172 0.000000 44 H 4.483071 5.997110 4.539377 0.000000 45 H 4.566423 7.202120 6.090176 1.771736 0.000000 46 H 3.494472 6.390173 6.053967 4.766586 4.410884 47 H 4.896050 6.869609 5.980935 4.904255 4.824942 48 H 3.557451 5.127818 4.538182 4.413581 4.739240 46 47 48 46 H 0.000000 47 H 1.775199 0.000000 48 H 1.775025 1.770807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293041 0.0722041 0.0655540 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01780 -24.77193 -24.76027 -19.19379 -14.46530 Alpha occ. eigenvalues -- -14.39657 -14.39619 -14.38029 -14.36610 -10.30829 Alpha occ. eigenvalues -- -10.30406 -10.30086 -10.30046 -10.27862 -10.27133 Alpha occ. eigenvalues -- -10.26647 -10.26601 -10.26243 -10.26004 -10.25819 Alpha occ. eigenvalues -- -10.25353 -10.24710 -10.24596 -10.24402 -10.24362 Alpha occ. eigenvalues -- -10.23677 -10.23532 -10.23429 -10.23325 -10.23010 Alpha occ. eigenvalues -- -10.20832 -8.03425 -5.98071 -5.97698 -5.97435 Alpha occ. eigenvalues -- -1.25658 -1.24804 -1.10773 -1.06043 -1.00880 Alpha occ. eigenvalues -- -0.93537 -0.92877 -0.90177 -0.89913 -0.86639 Alpha occ. eigenvalues -- -0.84710 -0.83547 -0.82083 -0.79669 -0.78648 Alpha occ. eigenvalues -- -0.77551 -0.75970 -0.75095 -0.69194 -0.67917 Alpha occ. eigenvalues -- -0.66271 -0.64920 -0.64469 -0.64310 -0.62188 Alpha occ. eigenvalues -- -0.61049 -0.60793 -0.57857 -0.57631 -0.55905 Alpha occ. eigenvalues -- -0.55278 -0.54984 -0.53723 -0.52981 -0.51447 Alpha occ. eigenvalues -- -0.50332 -0.49402 -0.49200 -0.48487 -0.47776 Alpha occ. eigenvalues -- -0.47516 -0.47253 -0.46128 -0.45659 -0.45380 Alpha occ. eigenvalues -- -0.44868 -0.44609 -0.44335 -0.43698 -0.43616 Alpha occ. eigenvalues -- -0.42850 -0.42035 -0.41701 -0.41111 -0.39561 Alpha occ. eigenvalues -- -0.39494 -0.39015 -0.39003 -0.38164 -0.37817 Alpha occ. eigenvalues -- -0.37384 -0.36913 -0.36589 -0.35754 -0.35226 Alpha occ. eigenvalues -- -0.34800 -0.34413 -0.31452 -0.31179 -0.30118 Alpha occ. eigenvalues -- -0.29858 -0.29692 -0.29275 -0.28364 -0.27694 Alpha occ. eigenvalues -- -0.27019 -0.25331 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0.53243 0.53357 0.54071 Alpha virt. eigenvalues -- 0.54107 0.55015 0.55218 0.55849 0.56312 Alpha virt. eigenvalues -- 0.56717 0.57301 0.57616 0.58247 0.58660 Alpha virt. eigenvalues -- 0.58778 0.58959 0.59346 0.59842 0.59980 Alpha virt. eigenvalues -- 0.60196 0.60943 0.61248 0.61987 0.62437 Alpha virt. eigenvalues -- 0.63544 0.63776 0.64955 0.65511 0.65692 Alpha virt. eigenvalues -- 0.65860 0.66279 0.66798 0.67668 0.68613 Alpha virt. eigenvalues -- 0.69979 0.70350 0.70887 0.71621 0.72540 Alpha virt. eigenvalues -- 0.72734 0.73907 0.74320 0.75278 0.76672 Alpha virt. eigenvalues -- 0.77039 0.77745 0.78320 0.78624 0.78851 Alpha virt. eigenvalues -- 0.79525 0.79766 0.79924 0.80483 0.81492 Alpha virt. eigenvalues -- 0.82062 0.82345 0.82580 0.83026 0.84098 Alpha virt. eigenvalues -- 0.84199 0.84445 0.85216 0.85713 0.86469 Alpha virt. eigenvalues -- 0.86909 0.87163 0.87807 0.88374 0.88640 Alpha virt. eigenvalues -- 0.89228 0.89513 0.90334 0.90785 0.91880 Alpha virt. eigenvalues -- 0.92536 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0.002368 0.000131 -0.000050 -0.000035 35 H 0.000003 0.000818 0.000167 0.004758 -0.003259 -0.003373 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000065 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000059 0.000003 -0.000011 42 H -0.004876 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.509962 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.518647 -0.020084 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020084 0.513626 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.543437 -0.026575 -0.025173 47 H -0.000000 -0.000001 -0.000003 -0.026575 0.545020 -0.025641 48 H -0.000001 -0.000006 -0.000003 -0.025173 -0.025641 0.541342 Mulliken charges: 1 1 S 0.346796 2 F -0.299558 3 F -0.304406 4 O -0.595671 5 N -0.285331 6 N -0.292526 7 N -0.524032 8 N -0.535628 9 N -0.539991 10 C 0.182174 11 C 0.271630 12 C -0.110950 13 C 0.237550 14 C -0.174442 15 C -0.377900 16 C 0.063211 17 C -0.396466 18 C 0.270092 19 C 0.283647 20 C 0.061713 21 C -0.155630 22 C -0.115450 23 C 0.038323 24 C -0.111683 25 C -0.145877 26 C -0.043149 27 C -0.187848 28 C 0.354906 29 C -0.186884 30 C -0.183149 31 C 0.331780 32 H 0.163303 33 H 0.189236 34 H 0.355390 35 H 0.172664 36 H 0.210652 37 H 0.164351 38 H 0.175946 39 H 0.175204 40 H 0.169377 41 H 0.176108 42 H 0.172713 43 H 0.175536 44 H 0.182412 45 H 0.183286 46 H 0.152926 47 H 0.152278 48 H 0.153369 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.346796 2 F -0.299558 3 F -0.304406 4 O -0.240281 5 N -0.285331 6 N -0.292526 7 N -0.524032 8 N -0.535628 9 N -0.539991 10 C 0.345477 11 C 0.460866 12 C 0.254748 13 C 0.237550 14 C -0.001778 15 C 0.080673 16 C 0.063211 17 C -0.185814 18 C 0.270092 19 C 0.283647 20 C 0.061713 21 C 0.008721 22 C 0.060496 23 C 0.038323 24 C 0.063521 25 C 0.023500 26 C -0.043149 27 C -0.011740 28 C 0.354906 29 C -0.014171 30 C -0.007613 31 C 0.331780 Electronic spatial extent (au): = 99946.1329 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5165 Y= 0.7028 Z= -3.0321 Tot= 11.9297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1723 YY= -193.6534 ZZ= -227.9612 XY= -94.3834 XZ= -87.0941 YZ= -6.0816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4233 YY= 12.9422 ZZ= -21.3655 XY= -94.3834 XZ= -87.0941 YZ= -6.0816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -293.4402 YYY= -5052.2388 ZZZ= -3826.8673 XYY= -979.6521 XXY= -1651.5238 XXZ= -1194.5554 XZZ= -964.8577 YZZ= -1521.0651 YYZ= -1190.1059 XYZ= -547.9609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4024.0238 YYYY= -92783.1698 ZZZZ= -57746.0434 XXXY= -2141.5523 XXXZ= -2751.8782 YYYX= -11465.3637 YYYZ= -26957.2568 ZZZX= -11974.4513 ZZZY= -23406.4371 XXYY= -15872.8233 XXZZ= -10711.5873 YYZZ= -21309.0247 XXYZ= -8314.5851 YYXZ= -4886.6705 ZZXY= -5234.0101 N-N= 3.119152810643D+03 E-N=-1.043824705296D+04 KE= 1.781230482438D+03 FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Jan 6 17:54:14 2024. Job cpu time: 1 days 18 hours 59 minutes 35.9 seconds. Elapsed time: 0 days 10 hours 46 minutes 11.9 seconds. File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 29 Scr= 1